Relativistic Hartree-Fock-Slater eigenvalues, radial expectation values, and potentials for atoms, 2 ≤ Z ≤ 126

ATOMIC DATA 3, 1-131 (1971)

RELATIVISTIC H A R T R E E - F O C K - S L A T E R EIGENVALUES, RADIAL E X P E C T A T I O N VALUES, AND P O T E N T I A L S

FOR ATOMS, 2 < Z < 126"

C. C. LU, T. A. CARLSON, F. B. MALIK t, T. C. TUCKER, and C. W. NESTOR, JR. Oak Ridge National Laboratory, Oak Ridge, Tenn. 37830

Relativistic Hartree-Fock-Slater wavefunctions have been calculated for all elements with Z = 2 to Z = 126. From these wavefunctions we have obtained, and present in tables, the eigenvalues and expectation values of r, 1/r, 1/r 3, r 2, and r 4 for each orbital, the total energy of the atom and the total potential as a function of radius.

*Research sponsored by the U. S. Atomic Energy Commission under contract with the Union Carbide Corporation *Consultant from Indiana University, Bloomington, Ind. 47401 Copyright O 1971 by Academic Press, Inc.

LU, CARLSON, MALIK, TUCKER, AND NESTOR

CONTENTS

INTRODUCTION COMPARISON OF D I F F E R E N T SELF-CONSISTENT-FIELD (SCF) CALCULATIONS TABLE I. Comparison for Xe of Experimental Eigenvalues and Those Obtained from Relativistic SCF Solutions TABLE II. Relativistic Hartree-Fock-Slater Eigenvalues, Radial Expectation Values, and Potentials, 2 < Z < 126

INTRODUCTION The electronic structure of atoms is one of the foundations for almost every field of physical science including modern biology. Binding energies, which have been determined experimentally 1 for most of the electron shells of nearly all the elements from helium to berkelium, form the basis upon which to test the validity of the different theoretical models. Calculations can be used to complete the picture, particularly for the very heavy elements still to be discovered. Other properties such as electron density distribution are not so amenable to experimental investigation. In this area theoretical calculations are essential. We have calculated relativistic Hartree-Fock-Slater atomic wavefunctions for all the free atoms with Z = 2 to Z = 126. From these solutions we have obtained and present in this report the eigenvalues, total energies, various radial expectation values, and the potentials for each of the above elements. The self-consistent-field (SCF) method first proposed by Hartree 2 offers the best means for obtaining very good atomic calculations. The solutions require a large number of numerical calculations, but the advent of high-speed digital computers has made possible their performance for all atoms. Herman and Skillman, a using a nonrelativistic Hartree-Fock-Slater code, brought out the first large SCF collection for elements with Z = 2 to 103. Extensive calculations were also reported by FroeseFischer 4 (Z = 2 to 86) and by J: B. Mann 5 (Z = 2 to 103) with the proper form for exchange (Hartree-Fock) but still nonrelativistic. The importance of the relativistic effect was recognized, and comprehensive calculations of relativistic Hartree-Fock-Slater solutions were also made. 6-s However, tables as complete as those presented here have not yet been put into print. Eigenvalues for elements with Z = 2 to 103 in a good approximation to relativistic Hartree-Fock solutions have been reported. 9 At Los Alamos calculations have been made

with a relativistic Hartree-Fock code, with j-j coupling scheme for the unfilled shells, but a complete listing of the results is still to be published. 1° The values reported in this paper are based on a self-consistent solution of the Dirac equation. 1~ Since a complete and detailed description of the theoretical basis and special numerical procedure used for our calculation has been presented before] it will not be repeated here. The program for computing these wavefunctions, written for the IBM 360-91, is available from the authors upon request. The exchange integral in our calculation, approximated by a potential suggested by Slater] 2 is handled in a fashion very similar to that reported by Herman and Skillman. 3 A comparison of the two solutions thus shows essentially the relativistic effect. A second improvement over the Herman-Skillman calculations is the inclusion in our program of the effect of a finite nucleus. 13 This inclusion, however, alters only the behavior of the wavefunction near the nucleus and the potential very near the nucleus of heavy atoms. The eigenvalues for the s-electrons in element Z = 100, for example, are altered by only 0.2% of the values for point charges. Changes for other shells are considerably less. Of particular usefulness in our tabulations are the potentials, because they will not be superseded by a proper evaluation of the exchange integral, since the use of a potential implies that the exchange has been approximated by a potential as in the Slater method. Perhaps, slightly better approximations could be made for the exchange potential, ~4 but we discarded this advantage in favor of the opportunity to compare our results with those of Herman and Skillman and thus obtain an idea as to the importance of the relativistic effect. The nonrelativistic Hartree-Fock-Slater potentials have been of great value in calculating configuration mixing, 15 photoionization, 16 Auger transitions, iv elastic and inelastic scattering of charged particles, ~s and in par-

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ticular electron wavefunctions in a solid39 The potentials listed in this report can be put to similar tasks with the important improvement that the relativistic effect has been properly accounted for.

COMPARISON OF DIFFERENT

SCF CALCULATIONS Although the importance of the relativistic effect in atomic structure calculations has often not been fully appreciated, attitudes have changed substantially in recent years. In a previous report z° we compared the contributions made to the eigenvalues by the relativistic effect with that made by exchange. This was done by comparing eigenvalues from a Hartree solution (no exchange, no relativistic correction) with a relativistic Hartree solution (no exchange, relativistic correction) and a nonrelativistic Hartree-Fock solution (exchange, no relativistic correction). We found that even for very light elements near Z = 10 the relativistic effect is the same order of magnitude as the exchange effect for the Is-shell, and the importance of the relativistic effect grows with increasing Z so that it becomes 100 times larger than the exchange effect by Z = 79 (Au). In the valence shell the exchange effect is dominant for the lighter elements, but for heavy elements the relativistic effect is at least as large as the exchange effect for even the outermost shell. Tabulation of the relativistic effect for eigenvalues by Carlson and Pullen 9 showed that the effect is important not only for the inner shells but for all the shells in the atom, the largest percentage change occurring often with those orbitals having the largest principal and angular-momentum quantum numbers. It is interesting to compare eigenvalues obtained from three different relativistic SCF solutions with experimental binding energies of Xe which are available under conditions where Xe is a free atom. (See TABLE I.) In the Hartree-Fock-Slater (HFS) case, not only is the exchange approximated but the relativistic effect is added as a perturbation. The next best is the relativistic Hartree-Fock-Slater (RHFS) solution which includes the relativistic effect in a self-consistent method but uses an approximate form for the exchange integral The relativistic Hartree-Fock (RHF) solution in which exchange is properly calculated is based on the most sophisticated theory. However, TABLE I shows that increased sophistication does not produce increased agreement with experiment. At high-Z it is anticipated that rather large errors will occur for the first case. Some of the problem lies with the use of Koopmans' rule. But

even when the total energy is obtained from initial and final states which differ only in the removal of an electron from a given orbital, agreement with experiment is not much improved. 14 To obtain substantial improvement for the outer shells, correlation effects need to be evaluated, zl and for the inner shells radiative corrections must be calculated. 1<22 In the meantime, one has comprehensive solutions for atomic structure that are reasonably dependable even into the region of the superheavy elements.

References 1. J. A. Bearden and A. F. Burr, Rev. Mod. Phys. 39, 125 (1967) 2. D. R. Hartree, Proc. Cambridge Phil. Soc. 24, 89 (1927) 3. F. Herman and S. Skillman, Atomic Structure Calculations, Prentice-Hall Inc., Englewood Cliffs, N.J. (1963) 4. C. Froese, "Some Hartree-Fock Results for the Atoms Helium to Radon," University of British Columbia Report, Vancouver, B.C. (1968) 5. J. B. Mann, "Atomic Structure Calculations," Los Alamos Scientific Laboratory Report No. LA-3690 (1967); LA-3691 (1968) 6. D. Liberman, J. T. Waber, and D. T. Cromer, Phys. Rev. 137, A27 (1965) 7. T. C. Tucker et al., Phys. Rev. 178, 998 (1969) 8. I. Lindgren and A. Rosen, Institute of Physics of the Uppsala University, Report No. UUIP-491 (1966) 9. T. A. Carlson and B. P. Pullen, "Eigenvalues for Elements from Z = 2 to 103 in a Good Approximation to Relativistic Hartree-Fock Solutions," Oak Ridge National Laboratory Report, ORNL-4393 (1969) 10. J. B. Mann, private communication. See also J. B. Mann and J. T. Waber, J. Chem. Phys. 53, 2397 (1970) 11. I. P. Grant, Proc. Roy. Soc. (London) A262, 555 (1961); M. A. Coulthard, Proc. Phys. Soc. 91, 44 (1967) 12. J. C. Slater, Phys. Rev. 81, 385 (1951) 13. L. R. B. Elton, Nuclear Sizes, Oxford University Press, Oxford (1968). Except for very light nuclei, the half-way radius R0, radius at which the density falls to half value, was calculated from the expres-

LU, CARLSON,MALIK, TUCKER, AND NESTOR

sion R 0 = 1.123Al / a - 0.941A -1/3 (Cf. Eq. 2.79') and a universal diffuseness parameter a was assumed. For 4He, eli, 9Be, I~B, and 12C values of R 0 and a were taken from Table 2 of this work 14. A. Rosen and I. Lindgren, Phys. Rev. 176, 114

(1968) 15. R. N. Zare, J. Chem. Phys. 45, 1966 (1967) 16. J. W. Cooper, Phys. Rev. Letters 13, 762 (1964); S. T. Manson and J. W. Cooper, Phys. Rev. 165, 126 (1968); A. F. Starace, Phys. Rev. A2, 118 (1970)

and Non-relativistic SCF Wave Functions for Atoms and Ions from Z = 2 to 80, Together with Calculations of Binding Energies, Mean Radii, Screening Constants, Charge Distributions and Electron Shake-Off Probabilities," Oak Ridge National Laboratory Report ORNL-4027, Table IV, p. 61 (1966) 21. I. Oksuz and O. Sinanoglu, Phys. Rev. 181, 42, 54 (1969), for light elements; R. D. Cowan, Phys. Rev. 163, 54 (1967) for heavier elements 22. T. A. Carlson et al., Nucl. Phys. A135, 57 (1969)

19. F. M. Mueller et al., Phys. Rev. B1, 4617 (1970)

23. C. C. Lu, T. A. Carlson, F. B. Malik, T. C. Tucker, and C. W. Nestor, Jr., "Eigenvalues, Radial Expectation Values, and Potentials for Free Atoms from Z = 2 to 126 as Calculated from Relativistic Hartree-Fock-Slater Atomic Wave Functions," Oak Ridge National Laboratory Report, ORNL-4614 (1970)

20. C. W. Nestor, T. C. Tucker, T. A. Carlson, L. D. Roberts, F. B. Malik, and C. Froese, "Relativistic

24. B. N. Taylor, W. H. Parker, and D. N. Langenberg, Rev. Mod. Phys. 41, 375 (1969)

17. E. J. McGuire, Phys. Rev. 185, 1 (1969); 2, 273 (1970) 18. E. J. Robinson and S. Geltman, Phys. Rev. 153, 4 (1967)

RELATIVISTIC HARTREE-FOCK-SLATERVALUES

TABLE I. Comparison for Xe of Experimental Eigenvalues and Those Obtained from Relativistic SCF Solutions Shell

HFS *a

c (%)

RHFS u

ls

34,620

(0.2)

34,555

2s

5578

(2.3)

5417

2pl/2

5166

(1.2)

2p3/z

4848

(1.3)

3s

1135.3

3p~/2

e (%)

e (%)

Experimental d

34,754

(0.6)

34,561

(-0.7)

5509

(1.0)

5453

5104

(-0.06)

5161

(1.1)

5107

4774

( - 0.3)

4835

(1.0)

4787

( - 1.2)

1122.2

(-2.3)

1170

(1.9)

1148.7

1005.3

(0.3)

989.7

( - 1.2)

1025

(2.3)

1002.1

3p3/z

948.4

(0.8)

926.5

( - 1.5)

961

(2.2)

940.6

3da/2

712.9

(3.5)

690.9

( + 0.3)

708

(2.8)

689.0

3d5/2

699.4

(3.4)

677.4

(+ 0.1)

695

(2.7)

676.4

4s

214.3

(0.5)

208.5

( - 2.2)

229

(7.4)

213.2

4pl/2

165.7

--

160.8

--

176

--

--

4pa/2

154.2

(6.0)

148.0

(+ 1.7)

163

(12.0)

145.5

4d~/2

75.0

(7.9)

69.9

( + 0.5)

73.8

(6.2)

69.5

4d5/z

72.9

(8.0)

67.7

(+ 0.3)

71.7

(6.2)

67.5

5s

24.8

(6.4)

23.7

( + 1.7)

27.5

(18.0)

23.3

5pl/z

13.3

(-0.7)

12.4

(-7.5)

13.4

(0.0)

13.4

5pa/z

12.0

(-0.8)

11.0

(-9.1)

12.0

(-0.8)

12.1

< lel )~

2.8

(-0.01)

RHF c

1.8

4.1

aFrom Herman and Skillman, Ref. 3, nonrelativistic Hartree-Fock-Slater with relativistic effect added from perturbation calculation b Relativistic Hartree-Fock-Slater solution, this paper e Relativistic Hartree-Fock, Ref. 10 aK. Siegbahn et al., ESCA Applied to Free Molecules, North Holland Publishing Co., Amsterdam (1969) ec = 100 X (experimental--calculated)/experimental; < Ic1> is the mean value of the absolute e's

LU, CARLSON, MALIK, TUCKER, AND NESTOR

TABLE II. Relativistic Hartree-Fock-Slater Eigenvalues, Radial Expectation Values, and Potentials, 2 _< Z < 126

Explanation of Table Upper Part RADIUS SURFACE THICKNESS SHELL

Q 1/(R*R*R) 1/R R R*R R*R*R*R TOTAL

The nuclear half-way radius R 0 according to Elton 13 Surface diffuseness parameter according to Elton a3 (n~j) according to the usual convention n = n r + ~ + 1, where n r is the number of nodes in the radial factor G(r) of the major component Number of electrons occupying shells in the ground-state configuration < l / r a> in units of %3 (a ° = bohr radius) < l/r> in units of %1 in units of a 0 in units of a0z in units of ao4 Total number of electrons and total electronic energy of the atom. The total electronic energy is the expectation value of the Hamiltonian with the atomic wavefunction in the form of a Slater determinant. Instead of calculating this we have used the simpler approximate formula N 1 N

E = ~ ei - ~ i=1

~

i=1

in the context of Slater exchange where V is the total potential, V, is the potential due to the nuclear charge, and N is the total number of electrons. (Rosen and Lindgren 14 have suggested a correction to this formula that appears to give slightly better agreement with the Hartree-Fock solution) Lower Part R Pot*R

Radial distance in a 0 Potential energy in Hartrees times the radial distance at equal increments (usually 1/16) in ~n(r) The entries in the table can be considered as values of the equivalent point charge, located at the origin, which would produce the potential at a particular radius. The product of potential times radial distance varies from zero to Z, the nuclear charge; while the potential itself varies over a much larger range The value of the equivalent point charge comprises three parts: (1) that due to the nuclear charge, (2) that due to the Coulomb potential of the entire electron cloud, and (3) the Slater exchange potential, modified by Latter's m e t h o d ) The values listed in TABLE II are the sum of the three contributions If we divide our total equivalent charge for an electron in the atom by the nuclear charge, Z, we obtain values comparable to those tabulated by Herman and Skillman 3 under the designation U. The differences between our potential and the Herman-Skillman potential are primarily due to the relativistic effect. Except in the immediate vicinity of the nucleus, the use of a distributed nuclear charge rather than a point charge causes very little change

Fundamental Constants The fundamental constants used in our calculations are: (a) Fine structure constant a = e2/hc = 1/137.0388 (b) Binding energy of the electron in hydrogen ground state = 13.6053 eV = 1 rydberg = 1/2 atomic unit (Hartree) (c) rn~c2 = 0.511005 MeV (rn, = electron rest mass) Calculations with the most recent set of fundamental constants 24 show no differences from the values reported in this paper within the tolerances specified for self consistency, viz., 10.5 for total energy and 10.5 for each eigenvalue.

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

HELIUM NUCLEAR CHARGE= 2.0

RAOIUS=1.1000 FERMI SURFACE THICKNESS=0.3200 FERMI

SHELL IISII2)

Q 2

ENERGY £1GENVALUE5 RYEEERGS ELECTRON VOLTS 1.722634270 O0 2,34369560D 01

TOTAL

2

5,60151405DO0

R O. O00GOlO0 O. OOOOOi07 0, Ct000114 0. C0000121 0,60000129 0.00000137 0.00000146 0°C0000155 0, C0000165 0,C0000176 0,00000187 0, C0000199 0. C0000212 0°00000226 0.0000024L 0.00000256 0, C0000273 0,0000~290 0.C0000309 0,00000329 0°~0000350 0.00000373 0.00000397 0.80000422 0. C0000450 0.0000~479 0. C0000509 0,000005%2 0.00000577 0,00000614 0.00000654 0. C0000696 0.00000741 0.~0~0789 0, CC000840 0.00000894 0. C0000952 0,00001013 0=~0001078 0,00001148 0.0000~222 0, C0001301 0,00001385 0.~0001474 0.~0001569 0,000C1670 0,~0001778 0.00001893 0.00002015 0,00002145

PCT~R G.10009050 0.10653744 0.11539845 C,12069989 0.12846972 0.13673766 0.14553521 0.15489576 0.16485475 0.17544967 0.18672024 0.19870845 0.21145870 0,22501785 0.23943531 0.25476312 0.27105601 0,28837L42 0.30676950 0.32631311 0.34706777 0.36910149 0.39248465 0.41728970 0.44359085 0,47146353 C,50098386 0.53222779 0.5~527014 0.60018~36 0.03703600 0,67589079 0.71680~45 0=75981485 0~80495782 0,85224324 0,90166058 0.95317166 I~00670477 1.06214813 I.I1934277 ~.17807517 1,23806993 1.29898~27 1,36039809 1,42182196 1.482689~5 1.54237112 I.6C018957 1.65544507

RADIAL EXPECTATION VALUES (BOHRUNITS) I/(R*R~R) I/R R R~R R~R*R*R 0.0 1.69267 0.939942 1.232660 O0 4.33609~ 00

7,621027~ID CI

R 0.00002283 0,00002450 0,00002587 0,0000275& 0,00002931 0,00003120 0°00003322 0,00003536 0.00003764 C.00004007 0,00004265 0,00004540 0.00004833 0,00005144 0,00005476 0,00005829 0,00006205 0,00006606 0,00007032 0,00007485 0,00007968 0,00008482 0,,00009029 ~,00009611 0.00010231 0.00010891 0,00011593 0,00012341 0.00013137 0.00013984 0,00014886 0,00015846 0.00016868 0,00017956 0.000191L4 0.00020347 0,00021659 0,00023056 0.00024543 0,00026126 0.0002781~ 0,00029604 0,00031514 0,00053546 0.00035710 0.000380L3 0,00040465 0.00043074 0,00045852 0,00048810

POT*R I.70745089 1.75557520 1.79928672 1.83819738 1,87209494 1.90095886 1.92495625 1,94441835 1,959801~7 1.971~4344 1,98051155 I°98696634 1,99152702 1.99465054 I.9S672063 1.99804553 I,g~886244 1,9~934616 1,999~2003 1.99976724 1,9~9841~3 1,99987513 1,949887~3 1,99988965 I,99988637 1,9E988054 1.9~987338 1.9~9E6540 1.909~5678 1,9~984755 ~,999f13772 1,9~982725 1.99981610 [,9~98042~ I°~979160 1.99977815 1,9~976383 1,9~974858 i.9~73236 L,99971508 1.9~969669 1,9~967711 1.9~9~5626 I,9~9E3407 1.9~961044 1,99958528 1.99955850 1.9~952999 1,9~9~9~6~ L. E946731

R 0.00051957 0,00055308 0,C0058876 0.00062673 0,00066715 C.00071017 0.00075598 0,00080473 0°000~5663 0,00091188 0.00097069 0,0010)330 0,00109994 0.00117088 0.00124639 0.001~2E78 0.00141235 0,001~0544 0,001600~0 0.00170562 0,00181349 0,001930~5 0,00205496 0.00218749 0.00232857 0.00247875 C,00263862 C,00280879 0.00298995 0°00318278 0,00338805 0.00360~56 0.00~83917 0.00408677 0,00435035 0,0~463092 C,0~692959 0°0052475~ 0.0C558595 0.0¢594522 0.00632972 0,00073795 0,00717251 0,00763509 0.00812752 C,00865170 C,C0920968 0,0098036~ 0.01043594 0.01110900

POI*R 1,99943290 1.99939626 1.99935726 1.99931572 i,99927/50 1.99922442 1.99917428 1,99912090 1,99906406 1,99900354 I°99893909 1.99887046 I,99879737 1.99871955 1.99863667 1.99854840 1.9984~440 1.99835429 1.99824766 1,99813410 1,99801313 1.9978842~ 1.99774704 1.99760084 I,997~4510 1,99727917 1.99710240 1,99691~0~ 1.99671337 i.99~4995~ 1.99627165 i°996G2889 1.99576997 1,99549410 I,99520003 1.99488655 1.99~55235 I,9941960] 1.9~381604 1.99341084 I.99297867 1,99251770 i,992G2594 I°99~50128 1.99094144 1,99034399 1.98970630 1.98902556 I,98829876 1.98752266

R 0.01182547 0.012588]4 0.01340001 0.01426423 0°01518420 0.016163&9 0.01720595 0.01831564 0,01949690 0°02075434 0,02209288 0°02351775 0,02503451 0~02664910 0,02836782 0,03019738 0.032!4495 0.034218[2 0.03642500 0,03877421 0.04127493 0.04393693 0,04677062 0,04978707 0.05299806 0°056~614 0o06005467 0.06392786 0.06805085 0°07243976 0,07711172 0,08208500 0.08737903 0°09301449 0.09901341 0.!0539922 0,11219689 0.11o49297 a.!2712573 0,[3533528 0.14406366 0,15335497 0.16324551 0.17377394 0,18498140 0.1969~168 0,2096]!~9 0.22313016 0.23752082 0.25283960

POT~R I.q8669376 ].98580832 1.98486232 1,98585142 [.98277095 1.98161589 1.98038084 1.97905997 [,97764700 1.97613518 1.97451721 1.97278523 1.97093076 I.96894467 1.96681710 1,96453743 1.96209418 1.95947499 1.95666656 !,95365452 I°9504234[ 1.94695658 1.94323612 1,99924278 1,93495587 1.93035321 1.925~1101 1.92010383 1.9~440449 I°90828399 !.90171148 1.8946542~ 1.88707757 ~,87894492 1.87021779 [°86085588 1.850817!4 1.8~005795 I.E2953~28 1,81619698 1.80300211 i,78890!30 1.77384727 [.7577934[ 1.740694~9 1.72250696 1.70519075 ~.68270923 !,66103074 1.63812947

R 0.26914655 0,28650480 0,30498277 0.32465247 0.34559075 0,36787944 0,39160563 0°41686202 0,A4374731 0.47236655 0.50283158 0.53526!43 0,E6978282 0.6065306E 0.64564853 0,68728928 0,7316156~ 0°77880078 0,82902912 0,88249690 0°93941306 51°I0908815

POT$R 1.61398669 1.58859177 1.56!94339 1.53405054 1.50493352 1.47462474 I,44316997 I°41062570 1.37706529 1.34257264 1.30724473 1.27119005 1,23452739 !.19738435 !.15989576 [.12220202 1.08444774 I°04678058 1.01291097 1,0000~278 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

LITHIUM NUCLEAR CHARGE= 3.0

RADIUS= 1.5600 FERMI SURFACE THICKNES5=O.5000 FERMI

SHELL (ISI/2| (2SI/2)

Q 2 i

E~ERGY EIGENVALUES BYCEERGS ELECTRON VOLTS 4.398923040 O0 5.984866760 01 4.041376910-01 5.49841453~ O0

TOTAL

3

1.438363000Ol

R O. O00COIOO O, COOC01C7 0.00000114 0.00000121 0.00000129 0,000C0137 0,00000146 0,00000155 0.00000165 0,00000176 0.00000187 0.00000199 0,~0000212 0o00000226 0.00000241 0.00000256 0, CC000273 0, C0000290 0.00000309 0.00000329 0. C~000350 0, C0000373 0, CC000597 0.00000422 0. C0000450 0.00000~79 0. C0000509 0.~0000542 0.00000577 0, D0000616 0,00000654 0, C00006~6 0.00000741 0,00000789 0. CC000840 0,00000894 0,00000952 0,00001013 0,00001078 0,00001148 0,00001222 0,00001301 C. 00001385 0,00001474 0,00001569 0.00001670 0°00001778 0,00001893 0,00002015 0.00002145

FETtB 0.10057246 0.10705488 0,11395456 0,12129825 0.12911439 0,15743320 0,14628681 0.15570935 0.16573710 0,17640856 0,18776465 0,[9984875 0,21270694 0.22638804 0.24094385 0.256~2914 0,272902G3 0,29042390 0,30905966 0,32887783 0,34~95069 0.37235435 0.39616882 0.42147818 0.448370~ 0.47693762 0°50727562 0,53948408 0,57366612 0.60992798 0.64857853 0.68912860 0.73229012 0,77797499 0.82629371 C,87735360 0,93125667 0.988C9701 1.04795753 1,11090622 1.17699154 1,24623706 1,31863528 i,39414040 1,47266026 1.55404732 1,63808907 1.72449784 I°81290100 1,90283187

RADIAL EXPECTATION VALUES (BOHRUNITS) II(R~R~R) I/R R R~R RtR~R~R 0,0 2.76508 0.557548 4.24979D-01 ~,951330-01 0,0 0.36536 3.75]859 1.67215~ Ol 5.086660 02

1 . 9 5 6 9 3 6 0 2 0 02

R 0,00002283 0,00002430 0,00002587 0.00002754 0.00002931 0,00003120 0,00003322 0e00003536 0.00003764 0.00004007 0.00004265 C*00004540 0,00004833 0,00005144 0.00005476 0,00005829 0,00006205 0,00006606 0,00007032 0,00007485 0°00007968 0.00008482 0,00009029 0,30009611 0.00010231 0.00010891 0.00011593 0.00012341 0,00013137 0,00013984 G,00014886 0.00015846 0,00016868 0.00017956 0.00019114 0,00020347 0,00021659 0.00023056 0.00024543 0,00026126 0,00027811 0.00029604 0,00031514 0.00033546 0,00035710 0,00038013 0,00040465 0,00043074 0.00045852 0.00048810

POT*R R 1 . 9 9 3 7 2 2 9 0 0.00051957 2,0E490233 0.00055308 2,17559640 0,00058876 2,2E493917 0.00062675 2,35199201 0,00066715 2.43577435 C.00071017 2.51530609 0.00075598 2.58965998 0,00080473 2.65801992 0.00085663 2.71973853 0.00091188 2.77458573 ~,0¢097069 2.82178027 0,00103530 2.86199838 0.C0109994 2,89535770 0,00117088 2.92257947 0,00124639 2.94373533 0.00132678 2o9E018720 0.C0141255 2.97252836 0.00150344 2.981~3209 0,0C160040 2,98791205 0.00170562 2.99229574 0.00181549 2.99~21067 0,00183045 2°99708263 0.00205496 2.99823953 0,00218749 2.99892494 0.00232857 2,99931149 0.0~247875 2,9~951632 0.00263862 2.99961532 ~.00280879 2,99965529 0,00298995 2.99965367 0.00318278 2°99965566 0.00338805 2.99963921 0.00360656 2.99961821 0.00383917 2.99959442 0,00408677 2.99956853 0.00435035 2.99954078 0°00463092 2,99951116 0.00492959 2.9~947961 0.00~24752 2.99944601 0.00558595 2.99941024 0.00594622 2°99937216 0°00632972 2 . 9 9 9 3 3 1 6 2 0.00673795 2.99928846 0,00717251 2.9~92425~ 0,CC763509 2.99919359 0.00812752 2,9~914150 0,00865170 2.99908605 C,00920968 2.99902700 C.00980366 2°99896414 0.01043594 2.99889721 ~.01110900

POT*R 2,99882595 Z.99875008 2.99866929 2.99858328 2,99849169 2.99839416 2.99829032 2,99817974 2.99806199 2.99793661 2.99780308 2°99766089 2,99750946 2.99734820 2,99717645 2.99699353 2.99679871 2.99659121 2.9963702C 2.99613478 2,99588400 2,99561686 2.99533228 2.99502909 2.99470608 ~.99436192 2,99399521 2.99560446 2°99318805 2.99274428 2.99227132 2.99176721 2.99122985 2,99065702 2.99004632 2.98959516 2.98870087 2.98796045 2.98717078 2.98632850 2.98543000 2,98447!41 2.98344859 2,98255710 2.98119218 2.97994872 2°97862122 2.97720381 2,9756~015 2.97407346

R 0.01182547 0.01258814 0.01340001 0,01426423 0°01518420 0,01616349 0,01720595 0,01831564 0°01949690 0,02075434 0,02209288 0.02551775 0°02503451 0.0266&9~0 0,02836782 0.03~19738 0.0321~495 0.03421812 0.03642500 0.03877421 0.04127493 0.04393693 0.04677062 0.04978707 0.05299806 0.0564) 6!4 0.06005467 0.06392786 0.06805085 0.07243976 0.07711172 0,08208500 0.08737903 0,09~01449 0.09901341 0.10539922 0.11219689 0.11943297 0.12713573 0.13535528 0.14406366 0.15335497 0.16324551 0. i7377394 0.18498140 0.19691168 0.20961[39 0.223130]6 0°23752082 0.25283960

POT#8 R 2.97234645 0.26914635 2,97050128 0,28650480 2.96852952 0.30498277 2.96642213 0.32465247 2.96416938 0,34559075 2.96176080 0.36787944 2.9~918515 0.39160563 2.95643093 0.41686202 2,95348336 0°44374731 2,95033024 0.47236655 2,94695597 0.50283158 2.94334441 0.53526143 2.93947622 0.56978282 2.93533877 0.60653066 2.93~90610 0.6456&853 2.92615877 0.68728928 2.92107382 0.73161563 2,91562666 0.77880O78 2.90979097 0.82902912 2.90353866 0,88249690 2.89683973 0.93941306 2.88966223 l.OO00000O 1.06449446 2,88197220 2.87373360 1.13314845 2.86490827 1.20623025 2°85545591 1.28402542 2.84533411 1.36683794 2.83449840 1.45499141 2.82290225 I.~4883030 2.81049731 31.10908815 2.79723347 2.78305916 2.76792164 2.75176735 2.7345~238 2.71619301 2.69665638 2.67591116 2.65387843 2.63052262 2.60580245 2.57968211 2.55213233 2.52313155 2.49266710 2.46073625 2.42734726 2.39252008 2.3562870& 2.31869297

POT*R 2.27979515 2.23966262 2.19837504 2.15602092 Z. 11269528 2,06849661 2,02352338 1.97786998 1,93162240 Z.88485384 1.83762047 1.78995791 1.7418785! 1.69337043 !,64439843 1.594907q0 1.54483144 ~.49410299 1,4~266479 1.39050241 1.33766618 1.28431195 1.23074946 1.17749990 Z.125354~4 Z.075&0946 1.02923798 1.00286997 !.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

BEdYLIUM NUCLEAR CHARGE= 6,0

RADIUS= 1,8000 FERMI SURFACE THICKNESS=O°4500 FERMI

SHELL ~ [15112) 2 (25112) 2

EkERGY EIGEkVALUES BYEEERGS E L E C T R O ~V O L T S 8 , 6 9 ~ 6 4 5 6 4 0 O0 1 , 1 8 3 6 1 2 8 9 0 02 6=028471480-01 8 , 2 0 1 9 1 6 3 1 8 O0

TOTAL

2 . E 4 6 7 6 8 8 4 0 O1

4

R 0. E0000741 0, CCC00789 O, OCOCO840 0.00000894 0, C0000952 0,00001013 0,00001078 0,00001148 0. D0001222

0, O0001301 0,00001385 0.00001474 0.00001569 0,00001670 0,00001778 0=00001893 0.00002015 0.00002145 0.00002283 0,00002430 0,~C002587 0,00002754 0,00002931 0.00003120 0,0000~322 0,00003536 0,C0003764 O. DQO04007

0,00004Z65 0=C0004540 0,00004833 0,00005144 0.C0005976 0,00005829 0.00006205 0,000066C6 0,00007032 0,00007485 0,00007968 0=00008482 0,00009029 0,00009611 0=C0010231 0=00010891 0.0~011593 0m00012341 0=00013137 0,00013984 0,00014886 0.¢0015846

FCT*R 0.95945170 1,01958438 1.08323828 1.15055800 1,22172370 1,29684778 1,37807115 1,45950846 1,54725244 1.63936700 1,73587910 1,83676909 I.94195949 2.05130204 2,I~458312 2,28140770 2=40t38213 2,52389682 2.64820988 2,77341415 2,89843038 3°02201065 3=14275721 3,25916128 3,36966665 3,47275836 3,56707225 3=65151274 3=72535959 3,7883~095 3.84065453 3~88293001 3,916I%087 3=941~8536 3,96026072 3,~7375123 3,98314280 3=98946866 3~99358390 3,99616349 3~99771652 3=99861019 3.999C9761 3,99934530 3,99945769 3,99949699 3,99949835 3,99948051 3.99945285 3.99941976

RADIAL EXPECTATION VALUES (BOHR UNITS| I/(R*R~R) lie R R~R R~R*8~R 0,0 3,75499 0,407811 2.25913D-01 1,365190-01 0,0 0 . 5 4 7 5 7 2 , 6 0 8 7 9 4 8 , 2 6 3 4 3 0 O0 1 . 3 4 2 8 7 0 02

3 . 8 7 3 1 1 4 1 4 0 02

R 0,00016868 0.00017956 0.00019114 0.00020347 0,00021659 0,00023056 0,00024543 0=00026126 0,00027811 G .00029604 0,00031514 0,30033546 0=00035710 0~00038013 3~00040465 0,00043074 0,00095852 0,00048810 0,00051957 0.00055308 0,00058876 0,00062673 0,00066715 0,00071017 0,00075598 0,00080~73 0,00085663 0,00091188 0,00097069 0,00103330 0,00109994 0,00117088 0,00124639 0,0.0132678 0,00141235 0,00150344 0,00160040 0,00170362 0~00181349 0,00193045 0,00205496 0=00218749 0.00232857 0o002~7875 0,00283862 0,00280879 0°00298995 0,00318278 C.00338805 0,00360656

POTtR 3.999383C8 3,99934351 3.99930121 3,99925611 3,9~920809 3,99915695 3,99910251 3,9¢904455 3,99898284 3.9~891715 3,99884721 3.99877274 3.99869345 3.998609C4 3,99851917 3,99842348 3,99832159 3,99821311 3,99809761 3,99797483 3,99784368 3,9~770424 3.99755576 3,99739768 3,9~722931 3°99705003 3,99685912 3.99665582 3°99643931 3,99620873 3,995~6317 3,99570164 3,99542309 3,99512640 3,99481040 3,99447380 3.99411525 3,99333330 3~99332641 3,99289293 3.99243111 3,99193~06 3.99141477 3,99085612 3=99026~80 3.98962637 3.988~5022 3,98822955 3.98746138 3.98664252

R 0,C0383917 0.00408677 C.00435035 0.00463092 0,00492959 0,00524752 0,00558595 0,00594622 0,00632972 0.00673795 0.00717251 0,00763509 0,00812752 0.008~5170 0,00920968 0,00980366 0,01043594 0,01110900 0,01182547 0,012~8814 ¢.01340001 0,01426423 0.01518420 0°01616349 0,01720595 0,01831564 0°01949690 0,02075434 0,0~209288 0.02351775 0,02503451 0,026~4910 0,02836782 0,03019738 0,03214495 0,03421812 0,03642500 ~,~38~7421 0,0~127493 0.04393693 0,04677062 0,04978707 0,0~299806 0,05641614 C.06005467 0.063~2786 0,06805085 0,0724397~ 0,07711172 0.08208500

POT*R 3.98576955 3,98483881 3. 98384641 3.98278814 3.98165954 3°98045581 3,97917181 3°97780204 3.97634060 3,97478118 3,97311699 3°97134078 3,96944476 3,96742058 3,96525923 3,96295114 3.96048596 3,95785262 3,95503922 3,95203298 3.94882020 3,94538616 3,94171506 3.93778996 3.93359265 3,92910362 3°92430194 3,919165t9 3.91366933 3,90778865 3,90149561 3,89476082 3,88755287 3,87983828 3,87158142 3,86274439 3.85328698 3.84316663 3.83233836 3,82075482 5°80836625 3.79512058 3.78096352 3.76583872 3.74968797 3.73245148 3.71406825 3,~9447648 3.67361~C9 3°65141937

R 0.08737903 0,09301449 0.09901341 0.10539922 0.11219680 0,11943297 0,12713573 0,13533528 0.!~406366 0,15335497 0,I6328551 0.17377394 0,!8498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0,26914635 0,28650480 0.30498277 0,32465247 9°3~559075 0.38787944 0.39160563 0,41686202 0.44374731 0,47238655 0.50283158 0.53526143 0~56978282 0.60653066 0,64584853 0.68728928 0,73161563 0.77880078 0,82902912 0.88249690 0°93941306 1,00000000 1.06~494~6 !.13314845 1,20623025 !.28402542 1.3668379~ 1.45499141 1.54883030 ~.64872127 1,75505~66 Io86824596

POT*R 3.62783164 3.60279209 3.57624468 3.54813710 3.51842186 3.48705738 3,45400913 3.41925073 3.38278500 3.34454491 3.30459428 3°26292832 3°21957371 3o17456839 3.12796088 3.07980802 3.03017~93 2.97913042 2°92674470 2.87308540 2.81821328 2.76217780 2.70501272 2°64673229 2.58732838 2,52676937 2.46500169 2,40195466 2,33755012 2.2717188~ 2.20~J~2275 2,13568998 2.06565901 1,99463631 1.92316311 1.85207911 1.78255223 1.7!601972 1.65397666 1.59760629 1.54738410 1.50289357 1.46298507 1.42615983 !,39094583 1.35612457 !.32080951 1.28443087 !.2~668&90 1.20747307

R 1.98873747 2.11700002 2.253534?9 2.39887529 2.55358946 2,71828183 31.10908815

POT~R 1.16685124 1.12498592 1,08212681 1.03857827 1,00629430 1,00000000 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

BORCN NUCLEAR CHARGE= 5,0

RADIUS=2,0000 FERMI SURFACE THICKNESS=O,4500 FERMI

SHELL (1S1/21 (2Sl/2) (2P1/2)

0 2 2 I

E~ERGY EIGENVALUES RYCEEROS E L E C T R O NVOLTS 1.437772980 01 1°956133280 02 9,252827420-01 1°25887493D 01 4,90735456D-01 6 . 6 7 6 6 0 3 1 0 0 O0

TOTAL

5

4 , 8 1 2 2 1 9 3 2 0 01

R 0,00001078

0. C0001148 0.00001222 0,00001301 0,00001385 0.00001474 0.C0001569 0°00001670 0,00001778 0,00001893 0,00002015 0,00002145 0,00002283 0.00002430 0.00002587 0,00002754 0,00002931 0o00003120 0,00003322 0,00003536 0,000~3764 0o00004007 0,00004265 0,00004540 0, C0004833 0,00005144 0,00005~76 0,00005829 0,0000E205 0.00006606 0,00007032 0,00007485 0,00007968 0.00008682 0.00009029 0,00009611 0,00010231 0,0001~891 0.00011593 0,00012341 0,00013137 0,00013984 0,00014886 0~D{15846 0,0001~868 0,00017956 0.00019114 0, C0020367 0,00021659 0.00023056

FCT~R 1,62410475 1,72353527 1.82829649 1,93851427 2,05427963 2,17563849 2,30257954 2,43501979 2,57278789 2,715605C2 2,86306332 3,01460256 3,16948560 3,32677443 3,48530935 3,64369527 3,80030087 3,95327798 4,10060965 4,24019~86 4,36997361 4,48808769 4,59305910 4,68395430 4.76049525 4,82308462 4,872734~ 4,91091504 4,93938260 4.95988771 ~,97421765 4,98388849 4,99018786 4.99~13991 6,99652085 4°99789188 4.99864045 4,99902169 4,99919561 4,99925760 4,99926156 4,99923615 4,99919585 4,99914734 6,99909350 4.99903536 4=99897319 4,99890691 4,99883633 4,~9876117

RADIAL EXPECTATION VALUES (BOHR UNITS) t/(R~R~R) I/R R R~R R~R~R~R 0,0 6°74272 0,321906 1.403940-01 5°222780-02 0.0 0.75978 1 . 9 0 6 3 3 7 4 . 4 2 1 7 9 0 O0 3 . 9 1 6 6 8 0 01 0.0 0,61899 2 , 2 5 5 1 1 9 6 . 6 9 6 9 5 0 O0 1=123530 02

E,547168750 02

R 0,00054543 0,00026!26 0,00027811 0,00029604 0.00031514 0.00033546 C,00035710 0.00038013 0,00040465 0,00043074 0,00045852 0,00048810 0,00051957 0,00055308 0,00058876 0,00062673 0,00088715 0,00071017 0,00075598 0,00080473 0,00085663 0,00091188 0,00097069 0,00103330 0,00109994 0,00117088 0,00124639 0,00132678 0,00141235 0,00150344 0,00160060 0,00170362 0-00181349 0.00193045 0,00205696 0,00218749 0,00232857 0,00247875 0,00263862 0,00280879 3,00298995 0,00318278 3,00338805 0,00360656 0,00383917 0.00408677 0,00435035 0,00463092 0,00492959 0~0524752

POT~R 4,99868116 4.9~859597 4,~850528 4.99840872 4.g9830591 4,99819645 4,9~807991 4.9~795583 4,99782372 4,99768306 4,9975332E 4.99737381 4,99720401 4.99702321 4,996830~9 4,996E25~9 4,9~640740 4,99~1749~ 4o995~27~I 4.~9566380 4,99538308 4,99508413 4,99476574 4,994426E6 4,99406553 4,99368089 4,99327121 ~,99283~E4 4,99237003 4,~9187491 ~o99134747 4,99078558 4,99018697 4.98954921 4,98886971 4,98814568 ~°9~737419 4,98E55205 4,~8567590 4,98474214 4,983T4689 4,98268604 4,98155519 4,98034961 4,97906426 4°97769376 4,97623233 4.97467379 6,97301152 4,97123845

R 0,C0558595 0,00594622 0.00632972 0,00673795 0,00717251 0,00763509 C.0q812752 0,C0865170 0,00920968 0,00980366 0,01043594 0.01110900 0,01182547 0.012~8814 0,0t3~0001 0,01426423 0,01518420 0,01~1~349 0,01720595 0.01831564 0,01949690 0,0207543~ 0,02209288 0,02351775 0.02503451 0,026E4910 0,02836782 0,03019738 0,0~214495 0,03421812 C,03642500 0,03877421 0,C~127493 0.04393693 0,06677062 0,04978707 0,0529980~ 0,05E41614 0,06005467 0,06392786 0,06805085 0,072~3976 C,07711172 0,08208500 0,~8737903 0,09301449 0,09901361 0,1C539922 0,11219689 0,11943297

10

POT~R 4,96934699 4,96732902 4.96517583 4.96287810 4,96042583 4.95780%32 %,95501406 4.95203076 4,94884520 4,94544322 4,94180965 4.93792820 4,93378141 4.92935056 4,9246155~ 4.9195549~ 4°91~14573 4,90836311 4,90218073 4,89557033 4,88850168 6,88094251 4,87285836 4.86421248 4.85496577 4,84507663 4,83450089 4°82319176 4,81109976 4.79817268 4°78435559 4.76959086 4,75381824 6,73697497 4,71899595 4,69981400 4.~7936011 4,6575639] 4,63435405 4,60965883 4.58340683 4,55552768 4.52595279 4,69461654 4,46145701 4,42641721 4,38944610 4.35049971 4,30954215 4,26654652

R 0.12713573 0,13533528 0,14~06366 0.15335497 0.16324551 0,~7377394 0.18498140 0.]9691168 0.209611)9 0,22313016 0,23752082 0,25283960 0,26914835 0.28650480 0,30498277 0.32465247 0.34559075 0,367879~ 0°39180563 0°41686202 0,44374731 0.47236655 0°50283t58 0,53526143 0.56978282 0,60653066 0.64564853 0.68728928 0,73161563 0,77880078 0.829029!2 0,88249690 0.93941306 1,00000000 1,06469446 ~.13314845 1,20623025. 1,28402542 Io36683794 1.45499141 1,54883030 !.64872127 1.75505466 ~,86826596 1o98873747 2*11700002 2°25353479 2.39887529 2.55358946 2,71828183

POTtR R 4.2214957[ 31.10908815 4,17438286 4,12521160 A.07399578 4.02075882 3,96553250 3,90835507 3.84926885 3.78831721 3o7255410A 3o66097486 3.59~64287 3°52655525 3,~56T0527 3.3850677.1 3.31159955 3.23624440 3o15894003 3°07?63367 2.99830359 2,91499019 2.82983779 2.74314543 2°85542283 2°56743802 2,48022923 2,39503986 2°31313936 2°23553848 2.16269799 2.09438484 2,02976537 1,96767368 1.90690660 1.84643470 1.78550176 1,72364173 I,66064710 1.59652059 1.53141977 I.46560908 !°39941493 I,33319372 1,26730602 1.20210431 ~°13793027 1°07512279 1.02011871 ~.00000451 ~°00000000

POT~R 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

CARBEM

NUCLEAR CHARGE= 6,0

RACIUS=2.3000 FERMI SURFACE THICKNESS=O.4ZO0 FERMI

SHELL ~ {ISI12) 2 (251/2) 2 {2PI/2) 2

E~ERGY EIGENVALUES ~YEBERGS ELECTRON VOLTS 2.138830930 Ol 2090994364~ 02 1,290874040 O0 1.75627286~ 01 6,61~342590-01 8°99765CS90 00

TOTAL

7.42603071~01

6

R 0.00000894 0, C00C0952 0,00001013 0)60001078 0,00001148 0,00001222 0000001301 0.00001385 0.00001474 0.00001569 0,00001670 0, C0001778 0, C0~01893 0. CC002015 0.00002145 0, C0002283 00600C2430 0,00002587 0,00002754 0. C0002931 0°00003120 0,00003322 0. G0003536 0.00003764 0,0C004007 D, 00004265 0. CC004540 00000048~3 0.~0005144 0000¢05476 0,00005829 0.00~06205 00~0006606 0,00007032 0.00007485 0°00007968 0.~0008482 0,0000902~ 0,000098~I 0, CC010231 00000~089[ 0,00011593 0.00012341 0.000~3137 0,000~3984 0000014886 0,00015846 0,00016868 0000017956 0,00019114

FCT~R 10525~2590 1.62105220 1.72227972 1,82935373 1,94251166 2.061~7786 2,18795714 2.32062662 2.46012598 2,60654549 2,75991151 2,92016921 3,08716198 3.2606C725 3.44006845 3,62492316 3,81432787 4,00713053 4°20208378 4.39731213 4,59079236 4.78010630 4.96253250 5,13514485 5,29498546 5,43931749 5,56593800 5067349326 5076170629 5,83142891 5,88448335 5,92333945 5,95073~51 5.96931~68 5,98145760 5.98907686 5.99366574 5,9963~867 5.99775577 5.99850039 5.~885~99 5.99899064 5099902226 5.999t0048 5.99895255 5,~9889116 5,99882175 5,99874637 5099866562 5.99857~50

RADIAL EXPECTATION VALUES (BOHRUNITS) II(R*R*R| I/R R R*R R~R~R*R 0°0 5,73116 0.265883 9.56175D-02 2.&O791t-02 0.0 0°95286 1.527720 2.8~8270 OQ !.6~028D O] 0,0 0080893 1.719~67 3.89254D 00 3.76870~ Ol

1,00951744~03

P 0.00020347 0,00021659 0.00023056 0.00024543 0,00026126 G,0t027811 0,00029604 fl,00031514 0,00033546 0,00035710 0,00038013 0°00040465 0,0004307& 0,00045852 0,00048810 0,00051957 0,00055308 0°00058876 0.00062673 0,00066715 0,00071017 0,0C075598 0,00080473 C,90085663 0°00091188 0,00097069 0,001~3330 0,00!09994 0o00117088 0,00124639 0,00132678 0,0014~235 0.00150344 0.00160040 0000170362 0.00~8~349 0,00193045 ~000205496 0000218749 0.00232857 0,00247875 0,00263862 0,00280879 0.00298995 0,00318278 0,00338805 0.00360656 0,00383917 0,00408677 0.00435035

POT~R 5.9~8~8777 5,99839009 5.99828610 5,99817538 5,~9805751 5.99793200 5.99779838 5,99765612 5,9~750465 5.S~734333 5,99717166 5,996~8883 5,9~679417 5.9e658689 5,99636619 5,99613119 5,9~588095 5°99561449 5°99533076 5,99502061 5,96470687 5°99436423 5,99399935 5,9~361077 5,993196~3 5.99275620 5.99228679 5.99173684 5,991254~4 5099068716 5,99008301 5,98943945 50988~5391 5098802359 5,98724556 5,98~41664 5°985~3348 5.98459247 9,98358977 5.982~2129 5,981382~3 5°980169~I 5,978875~2 5.977497~2 5.97602760 5.97446102 5°97279086 5,9710~012 5,96911132 5.967C8645

R 0.00463092 0,00492959 O,OCE2A752 Co00558595 0.00594622 0.00632972 0.0C673795 0,00717251 0,00763509 0.0~812752 0o0C865170 0.00920968 0,00980366 0.01043594 0,01110900 0,01182547 0°01258814 C°01340001 0,0~426423 0°01518420 C°01616349 0.0!720595 C,01831564 C.01949690 0.02075434 0.0~209288 0.0235~775 0.02503451 0.02664910 0.0~836782 0.03019738 0°03214495 0°03421812 0,036~2500 C.03677421 0.0&127493 C.0439~693 C°C4677062 0°04978707 0.0~299806 0.05641614 0006005467 0006392786 ~.06805085 0.0~243976 0.0771]172 0.082C8500 0.08737903 C,C~301449 0.0~901341

II

POT~R 5.964~2695 5,96262365 5.96016672 5.95754567 5,95474922 5,95176533 5.94858108 5,94518264 5.9~155519 5.9376828~ 5.95354858 5.92913419 5,92442013 5°919385&8 5,9140078~ 5.90826317 5°90212583 5.89556@~0 5,88856!16 5.88107296 5.87307010 5.86451668 5°85537441 5.84560248 5.83515745 5°82399312 5.81206042 5.79930739 5.78567900 5,77111719 5.75556081 5.7389~562 5,72120436 5.70226681 5.682~5998 5,66050830 5.6375339¢ 5.61305696 5.58699617 5.55926924 5.52979355 5.4984868~ 5.465268e4 5.430058~9 5.39278136 5.35336572 5.81174455 5.26785736 5,22165379 5.17307959

R 0, I0539922 0,!12~9639 3.11943297 0,]2713573 0.13533528 0,14406366 0.15335497 0.~6324551 0.[73773q4 0,18498140 0.19691163 0.2096~39 0.22313016 0.23752082 0.25283960 0,26914635 0,28650480 0,3049@277 0.32~65247 0,94559075 0,36787944 0,39~60563 0.41686202 0,44374731 0,47236655 0,50283158 0.53~26143 0.56978282 0.60653066 0.64564853 0,687~8928 0,7316~563 0.77880078 9,32~07912 0,88249690 0,9394~306 [.00C00000 1,06449446 1.13314845 1,~0623025 1,28402542 !,366837g4 !,&E& 9141 1,548830~0 1,64872127 1.75505466 1.868~4596 %,9897~747 2.11700002 2.25359479

POT~R R POT~R 5,12210727 2.~9887529 1,00000000 5.C6870662 E.0784190~ 1.00000000 5.01285987 4,95455851 4.89380254 4.83059936 4.76496195 4.69690668 4.62645039 4.~5360732 4.&7838570 4.40078456 &.32079]01 4.29837886 &.15350~95 4.06613255 3.97619873 3.88366701 3,78852693 3.6908257! 3°59070331 3.48843842 3,33448849 3.27952969 3.17~45716 3.07032862 2,96622~72 2.86902026 2.77319~70 2.68068157 2.59092734 2.~0307213 2.41617933 2.32942446 2.2~220662 2.15&[8713 2.06528039 Z°97561562 [.83548933 i,79531~56 1.70555827 1.6~672523 1.52929340 1.44370078 Z.36032650 [.279&~700 1.20~44059 [,12640Q43 1.05459685 i°00724980

LU, CARLSON, MALIK, TUCKER, AND NESTOR

NITROGEN NUCLE=R CHARGE=

7.0

RADIUS= 0 , 0

FERMI

SURFACE THICKNESS=O.O

SHELL (IS112I (2Slt2) I2P1/2| (283/2l

Q 2 2 2 I

ENERGY EIGENVALUES RY£EERGS ELECTRON VOLTS 2 . 9 7 5 4 2 5 8 5 0 01 4 . 0 4 8 1 5 6 1 4 0 02 h 6 9 6 8 8 4 4 8 0 O0 2 . 3 0 8 6 6 2 2 4 0 C1 8.44356~63C-01 1 , 1 4 8 7 7 2 9 8 0 C1 8.426581380-01 1 , 1 4 6 4 6 1 6 8 0 01

TOTAL

7

1eC72894970 02

R O, 00000577 0,00000614 0.00000654 0,00000696 0,00000741 0,00000789 0.00000840 0.00000894 0,00000952 0,00001013 0,00001078 0.00001148 0,00001222 0,00001301 0.00001385 0.00001474 0,00001589 0,00001670 0.00001778 0.00001893 0,00002015 0.00002145 O. 00002283 0,00002430 0*00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0,00~03764 0,00004007 0,00006265 0,00004540 0,00004833 0, C000~[44 0,00005476 0,00005829 0.00008205 0.00006606 0.00007032 0,00007685 0,00007968 0,00008482 0,00009029 0.00009611 0.00010231 0.00010891 0.00011593 0,00012341

F~T%£ 6.99994349 6.99993984 6.99993596 6.99993183 6.99992743 6.99992274 6.99991776 6.99991245 6.99990680 6°99990078 6.99989438 6.99988756 6,99988030 6.99987257 6.99986~35 6.99985559 6,99984627 6,99983634 6.99982578 6.99981453 6,99980256 6,99978982 8.99977625 6.99976180 6.99~74643 6699973006 6.99971263 6.99969608 6.99967433 6.99965331 6j99963093 6.99960710 6.99958174 6.99955473 E.99952599 6.999~9538 6,99946281 6.99942812 6=99939120 6.99935189 6,99931005 6.99926550 6.99921807 6.99916758 6.99911383 6,99905661 6.99899569 6.99893084 6,9~886179 8.99878829

FERMI

RADIAL EXPECTATION VALUES ( 8 C H R UNITS) IlIR*R~R) ItR R R*R R~R~R~R 0.0 6,72085 0.226431 6,92650D-02 1.25815D-02 0.0 1.13878 1 . 2 8 2 5 6 9 2 . 0 0 1 4 4 0 O0 8 . 0 3 4 8 3 0 O0 0.0 0 , 9 8 8 ~ 4 t , 4 0 7 2 0 2 2 , 6 1 8 8 6 0 O0 1 . 7 5 5 2 8 0 01 3 , 6 0 8 3 1 0 OC 0 . 9 8 7 4 9 1 , 4 0 9 0 2 9 2.62555D O0 1 . 7 6 3 8 9 0 O1

1,45970580C 03

R 0.00013137 0,00013986 0.00014886 0.00015846 0,00016868 0,00017956 0,00019114 0.00020347 0.00021659 0.00023056 0,00024543 0,00026126 0,00027811 0,00029604 0,00031514 0,00033546 0,00035710 0.00038013 0.00040465 0,00043074 0,000~5852 0,00048810 0,00051957 0,00055308 0.00058876 0.00062673 0.00066715 0,00071017 0,00075598 0,00080473 0.00085663 0.00091188 0,00097069 0.00103330 0,00109994 0.00117088 0.00124639 0.00132678 0.00141235 0.00150344 0.00160040 0.00170362 0.00181349 0,00193045 0.00205496 0,00218749 0.00232857 0,00247875 0,00263862 0,00280879

POT*R 6.99871003 6.99862672 6.99853803 6,99864360 6.99834307 6.99823604 6.99812209 6.99800077 6,99787181 6.99773410 6.99758769 6,99743181 6,997265~5 6.99708916 6,99690102 6,99670072 6,99648764 6.99626036 6.9~601857 6.99576113 6.99548700 6.99519511 6,99488431 6.99455335 6.99420094 6,99382586 6.99342603 6.99300067 6.99254727 6,99208484 6.99155084 6.99100323 6.990~2023 6,98979928 8,98913792 6.988~349 6,98768315 6.98688389 6.98603248 6,98512549 6.98615928 6.983129~5 6.98203310 6.9806645% 6.97961961 6.97829282 6.97687874 8,97537195 6.97378606 6.97205443

R 0,00298995 0.00318278 0.00338805 0.00380656 0.00383917 0,00408677 0.00425035 0,00483092 0,00492959 0.00524752 0,00588595 0.00594622 0,00632972 0,00673795 0,00717251 0.007~3509 0,00812752 0,00885170 0.00920968 0,00980366 0,01043594 0,01110900 0.01182547 0,01258814 0,01340001 0.01426423 0,01518420 0.01616349 0.01720595 0,01831564 0.01949690 0.02075434 0.02209288 0,0~351775 0.02503651 D.02884910 0.02836782 0,03019738 0.03214495 0.03421812 0,03842500 C,03877421 0.04127493 0,04393893 0.04677062 C.04978707 0.0~299806 0,0~841614 O,06005467 0,0E392786

12

POT*R 6.97022999 6.96828515 6.96621183 6.96400136 6,96164448 6,95913129 6.95645119 6.95359285 6.95054412 6.94729203 8.96382267 6.94012117 6.93617158 6.93195686 6,92745875 6,92265767 6.91753271 6.91206144 6.90621987 6.89998232 6.8933213C 6.88620740 6,87860920 6.87049308 6.86182312 8.85256099 6,84266578 6.83209386 6,82079879 6.8087311 5 6,79583842 6,78206488 6.76735153 6,75163594 6,73485228 5.71693122 6,69779998 6.67738233 6.65559875 6.63236654 6.60760003 6.58121090 6.55310854 6.52320050 6.49139304 6.45759178 6.42170242 6.38363156 6.3432876~ 6.30058182

R 0,06805085 0,07243976 0.07711172 0,08208500 0,08737903 0.09301449 0.09901341 0.10539922 0,11219689 0,11943297 0.12713573 0,13533528 0.!4406366 0.15335497 0.16324551 0,17377394 0,18~98140 0,19691168 0,20961139 0,22313016 0,23752082 0.25283960 0.26914635 0,28650480 0,30498277 0.32465247 0.34559075 0,36787944 0.39160563 0,41686202 0,44374731 0.47236655 0,50283158 0.53526163 0.56978282 0=60653066 0,64564853 0.68728928 0,73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.OOGO0000 ],06449466 !,133t4845 Z.20623025 1,28402542 1,36683794 1.45499141

POl*~ 6.25542912 6.20774931 6.15746799 6.10451746 6.04883752 5.99037607 5.92908943 5.86494233 5.79790746 5.72796469 5.65509959 5.57930170 5.50056210 5.41887087 5.33421~23 5.24657203 5.1559!56] 5.08220712 4,96540051 4.86544~65 4.76229625 4.65592304 4.54633330 6.43359752 4.31788278 4,19949061 4,07889205 3.95674746 3,83389217 3.71126619 3.58977927 3.47013424 3,35266881 3.23728982 3.12353305 3.01072018 2.89814291 2.78521431 2.67156098 2.55705725 2.44181894 2.32616901 2.21059224 2.09568095 1.98208428 1,87045694 1.76141811 1.65551600 1.55320440 I.~5483~5~

R 1.54883030 1.64872127 1.75505466 1,86824596 1.98873747 2.11700002 2.25353479 4,21015726

POT~R 1,36063760 1.27077146 1.18530536 1.10427820 1.03197867 1.00059480 1,00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

OXYGEN NUCLEAR CHARGE= 8.0

RADIUS= 2.4563 FERMI SURFACE THICKNESS=0.5666 FERMI

SHELL (ISI/2) (2Sl/2} (2P1/2) (2P3/2)

0 2 2 2 2

ENERGY EIGENVALUES RYOBERGS ELECTRCN VOLTS 3.949059380 01 5,37281~760 02 2 . 1 4 9 1 0 9 7 9 0 O0 2 . 9 2 3 9 2 8 3 4 0 O1 1 , 0 4 3 7 9 0 0 6 0 O0 1 . 4 2 0 1 0 7 7 0 0 01 1.040629130O0 1.41580715DOl

TOTAL

8

1 . 4 7 9 2 5 8 1 8 0 02

0.00000577 0.00000614 0.00000654 0,00000696 0,00000741 0.00000789 0.00000840 0.00000894 0.00000952 0.00001013 0.00001078 0.00001148 0.00001222 0.00001901 0.00001385 0.00001474 0.00001569 0,00001670 0.00001778 0.00001893 0.00002015 0,00002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0.00004007 0,00004265 0,00004540 0.00004833 0.00005144 0.00005476 0.00005829 0°00006205 0°00006606 0.00007032 0.00007485 0.00007968 0.00008482 0.00009029 0.00009611 0.00010231 0,00010891 0.00011593 0.00012341

POT~R 1.14250944 1.21549504 1.29304387 1.37542068 1.46290127 1.55577197 1,65492880 1.75887698 1.86972630 1.98719509 2.11160141 2.24326259 2.38249017 2.52958439 2.68482697 2.84847~19 3.02074091 3.20179829 3.39174850 3,59061172 3.79890978 4,01461125 4,23916279 4.47199682 4.71052593 4.95549907 5.20496375 5.45723133 5.71025117 5.96160097 6,20850389 6.44788466 6.67647718 6.89099240 7.08834461 7.26591789 7.42183299 7.55515905 7.66601617 7.75553449 7.82567810 7.87897632 7.91822505 7.94621560 7.96552781 7.97840014 7.98667159 7.99177966 7.99479644 7.99648545

RADIAL EXPECTATION VALUES (80HRUNITS} I/(R~R~R) IIR R R~R R~R~R~R 0.0 7.71210 0.197139 5.24569[}-02 7.193370-03 0.0 1 . 3 2 1 0 1 1 . 1 0 8 5 2 1 1 . 4 9 7 0 2 0 O0 4 . 5 4 0 3 7 D O0 0.0 1.16327 1 . 2 0 1 0 4 0 1 , 9 2 7 7 3 0 O0 1.02107D O1 5.81844DO0 !.16099 1.203254 1.93493D O0 1.028920 Ol

2 . 0 1 2 5 7 5 1 3 0 03

R 0.C001~137 0.00013984 0.00014886 0.00015846 0.00016868 0.00017956 0,00019114 0.00020347 0.00021E59 0,00023056 0.00024543 0.00026126 0.00027811 0,00029604 0.00031514 0,00033546 0.00035710 0.00058013 0.00040465 0.00043074 0.00045852 0.00048810 0.00051957 0°00055308 0.00058876 0.00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0.00091188 0.00097069 0.00109330 0.00109994 0.00117088 0.00124639 0.00132678 0.00141235 0.00150944 0.00160060 0.00170362 0.00181349 0.00193045 0.00205496 0.00218749 0.00232857 0.00247875 0.00263862 0.0028C879

POT*R 7.99736587 7.99777430 7.99791849 7.99792012 7.99784664 7.99773321 7.~9759695 7.99744546 7.99728171 7.99710649 7.99691963 7.99672059 7.99650865 7.99628299 7.99604272 7.99578690 7.99551451 7.99522449 7.99491568 7.99458686 7.99423674 7,993863~2 7.99346694 7.99304421 7.99259406 7.99211471 7.99160424 7.99106064 7.99048172 7.98986520 7.98920860 7,98850930 7.98776452 7.98697126 7.98612635 7.98522639 7.98426778 7.98324663 7.98215885 7.98100003 7.97976548 7,97845020 7.97704884 7.97555570 7.97396468 7.97226929 7.97046256 7.96853708 7.96648492 7.96429760

R 0.00298995 0.00318278 0.00338805 0,00360656 0.00383917 0.00408677 0.00435035 0.00463092 0.00492959 0.00524752 0.00558595 0.00594622 0.C0632972 0.00673795 0.00717251 0.00763509 0°00812752 0.00865170 0.00920968 0,00980366 0,01043594 0.01110900 0.01182547 0.01258814 0.01940001 0.01426423 0.01518420 0.01616349 0.01720595 0.01831564 0.01949690 0.02075434 0,02209288 0,02351775 0.02503451 0.02664910 0.02836782 0.03019738 0.03214495 0.03421812 0.03642500 0.03877421 0.04127493 0,04393693 0.04677062 0.04978707 0.05299806 f.05641614 0.06005467 0.06392786

POT~R 7.96196607 7.95948065 7.95683097 7.95400599 7,95099387 7.94778195 7.94435670 7.94070364 7.93680727 7,93265102 7.92821715 7.92348669 7.91843932 7.91305331 7.90730540 7.90117069 7.89462258 7.88763256 7.88017018 7.87220286 7.86369578 7.85461175 7.84491104 7.83455126 7.82348717 7.81167058 7.79905019 7.78557141 7.77117626 7.75580322 7.73938712 7.72185905 7.70314628 7.68317221 7.66185635 7.63911437 7.61485817 7.58899604 7.56143280 7.53207014 7.50080695 7.46753975 7.43216322 7.39457084 7.35465561 7.31231081 7.26743099 7.21991256 7.16965543 7.11656933

13

R

0.06805085 0.07243976 0.07711172 0.08208500 0.08737903 0.09301449 0.09901341 0.10539922 0.11219689 0.11943297 0.12713573 0.13533528 0.14406366 0.15335497 0.16324551 0.17377394 0.18498140 0.19691168 0.20961139 0.22319016 0.23752082 0,25283960 0.26914635 0.28650480 0,30498277 0.32465247 0.34559075 0.36787944 0.39160563 0.41686202 0,44374731 0.47236655 0.50283158 0,53526143 0.56978282 0.60653066 0,64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1,00000000 1.06449446 1.13314845 1.20623025 1.28402542 1.36683794 1.45499141

POT~R 7.06054509 7.00151548 6.93939591 6.87411499 6,80560879 6.73382083 6.65870162 6,58020782 6.49890088 6.41294542 6.32410709 6.23175034 6.19583624 6.03632075 5.q3315389 5.82628059 5.71564367 5o60119100 5.48288617 5.36072526 5.23475966 5°10512453 4.97207118 4.83599745 4,69746610 4.557!9606 4.41601060 4.27473373 4.13404916 3.99436462 9.85573769 3,71790034 3.58037091 3.44260847 3.30415526 3.16473780 3.02481681 2.88309583 2.74149911 2.60013094 2.45972480 2.32108773 2.18504610 2.05239375 !.92384909 1.80001923 1.68137772 1.56825259 1.46082887 1.95916203

R 1.54883030 1.64872127 1.75505466 1.86824596 1.98873747 31.10908815

POT~R 1.26320366 1.17283771 1.08792133 1.01989747 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

FLUORINE NUCLEAR CHARGE= 9.0

RADIUS= 2,6440 FERMI SURFACE THICKNESS=0.5666 FERMI

SHELL (ISI/2} I2S~/2} I2P1/2} (2P3/2)

Q 2 2 2 3

ENERGY EIGE~VALUES RY~BERGS ELECTRON VOLTS 5,059908810 01 6,884187730 02 2.644384220 O0 3,59776406~ Ol Io256253200 00 1,709170170 01 I°250878340 O0 1,70185751C 01

TOTAL

9

1,97045874D02

R 0.00000577 0. CGC00614 0,00000654 0.00000686 OttOOD0741 0, D0000789 0.00CCC840 0, CC000894 0,000009~2 0,00001013 0.000C1078 0,00001148 0.00001222 0,00001301 0,00001385 0.00001474 0,00001569 0,00001670 0,00001778 0,00001893 0,00C02015 0.00002145 0.00002283

0.00002430 0.00002587 0,00002754 0,00002931 Co00003120 0.00003322 0,00003536 0,00003764 0.~00040~7 0,00004265 0,00004540 0.00004833 0°00005144 0.00~05476 ~,00005829 0,00006205 0.000066f6 0°00007032 0°00007485 0.0~0D7968 0°00008482 0.00009029 0,00009611 0°00010231 0,00010891 0,00011593 0.00012341

FCT~ 1.22906728 1.3C766874 1.39120237 1.479958C8 1,57423870 1.67435960 ~.78064817 1.89344278 2.01309151 2.13995029 2,27438045 ~,41~7455~ 2.56740723 2,72672010 2,89502515 3.07264170 ~,25985740 3.45691605 3.66400274 3.88122597 4.10859629 4.3~600094 4.59517419 4,84966297 5.11478799 5.38760063 5.66683685 5o95087072 6,23767159 6,52477189 6,80925538 7°08777982 7°35665~74 7,61196367 7.84982677 8°86666076 8°25954737 8°42656675 8.56704285 8°~8162235 8,77215429 8,841399~8 8,89264480 8,92932257 8.95469213 8.971631~7 8=98252917 8.98928608 8.99324924 8,99548313

RADIAL EXPECTATION VALUES IBOHRUNITS) I/(R*R~R| i/K R R*R R*R#R*R 0,0 8,70565 0,174528 4,108580-02 4°402030-03 ~,0 1,50047 0.977848 1,165850 00 2.762440 O0 C.O I,~35~5 1.0&7764 1.470520 O0 6.019780 O0 E,759830 O0 1,33161 1,050350 1.477930 00 6.08293C O0

2.68086823~03

R 0,00013137 0,00013984 0,00014886 0,00015846 0,000!6868 0,00017956 0,00019114 0.00020347 0,00021659 0,00023056 0,00024543 0,00026126 0,00027811 0,00029604 0,00031514 0.00033546 0.00035710 0,00038013 0,00040485 0,00043074 0,00045852 0,00048810 0,00051957 0,00055308 0,00058876 0°00062673 0,000667|5 0,00071017 0°00075598 0°00080473 0,00085663 0,00091188 0.00097069 0,00103330 0.00109994 0.00117088 0,00124639 0,00132678 0,00~41235 0.00150344 0.00160040 0,00170362 0,00181349 0.0019~045 0,00205496 0,00218749 0,00232857 0,00247875 0,00263882 0,00280879

POT~R 8,99665156 8,99719818 8,99739689 8,99740818 8,99732101 8.99718178 8,9~701310 8°99682507 8,90662162 8.99640384 8.98617]58 8,99592~18 8o995660~3 8.99598021 8,99508154 8,99478353 8.99442492 8.99406488 8,9936804~ 8,99327171 8.992836~5 8,99237297 8.99187943 8,99135389 8,99079425 8,99019829 8,98956364 8,98888777 8°98816800 8,98760145 8,98658507 8.96571589 8.98478953 8,98380319 8,98215260 8.98163355 8.980441~3 8,979171~5 8°97781908 8°97637805 8,97484282 8.97320717 8,97146445 8.96960755 8,967628~I 8,965520~2 8.96327344 8,96087874 8,95832645 8.955606~3

R 0.00298995 0o0C318278 0,00338805 0.003E0656 0,00383917 C,00408677 0.00435035 C,0£463092 0.06~92959 0,00~24752 C,00558595 C.00594622 0°00632972 0.0f£73795 0.00717251 0.00763509 0,00812752 C.00865170 0,00920968 0,00980366 0.01043594 C.01110900 0.01182547 0.01258814 0.01340001 0.0|426423 C,01518420 0,01616349 0°0]720595 0.01831564 0.019A9690 0.02075434 0,02209288 0.02381775 0.02503451 ~°02664910 0.02836782 0,03019738 0,03214495 0.0~21812 0.03642500 C,03877421 0.0~127495 0.043~8693 0.04677062 0.04~78707 0,0~299806 0,05641614 0,06005467 0,06392786

14

POT*R 8,95270621 8,94961496 8,94631941 8,94280579 8.939059&C 8,93506451 8.93080430 8°92626078 8.92141A70 8.91624550 8.91073115 8°90484812 8.89857120 8.89187348 8,88472613 8.87709835 8.868~5721 8.86026751 8,85099164 8.84108942 8,83051796 8,81923148 8.80718119 8.79431508 8,78057775 8.7659!091 8,75025016 8.73353088 8.71568206 8,69662926 8.67629373 8.65459260 8.63~43864 8,60674031 8.58040187 8,55232338 8.52240099 8.49052706 8,45659057 8.42047744 8,382¢71!0 8.34125298 8,29790328 8,25190163 8.203~2801 8.15146359 8.09679170 8.03899877 7.97797530 7,91361664

R 0.06805085 0o072~3976 0,07711172 0,08208500 0.08737903 0,09301449 0,0990!341 0. I0536922 9,I1219689 0.11948297 0.[2713578 0.13533528 0.14406866 0.!5835497 0.[6324551 0.17377994 0.18498140 0.196911~8 0,20961139 0,22313016 0.23752082 0,25283960 0,26914635 0.28650480 0.30498277 0.32465247 0.3&559075 0°36787944 0,39160563 0°4[686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978282 0~6068~066 0,64564853 0.68728928 0,7316156~ 0,77880078 0.82902912 0.88249690 0o98941306 1.00000000 1.06449446 1.13314845 ~.20623025 1,28402542 1,36683794 !,45498141

POT*R R POT*R 7°84582381 1 . 5 4 8 8 3 0 3 0 Io16524425 7 . 7 7 4 5 0 4 0 0 1 , 6 4 8 7 2 1 2 7 h07740332 7,69957092 !,75~05466 1.01350842 7.62094~8! 1.86824596 1.00000000 7.53855210 3!.10908815 1.00000000 7.45232471 7°36219891 7°26811392 7.17001019 7,06782736 6.96150316 6.85097187 6,73616463 6.61701124 6,4934447[ 6.36540921 6,23287268 6.09584452 5.95439873 5.80870!19 5.65903781 5,50589666 5.34967328 5.19124526 5°03130659 6.87056253 4,70954699 4.54852920 4,38748327 4.22614&II 4.06412285 3,90104270 3.7~665518 3.57091734 3.40402663 3~3641948 3.06874551 2,90182249 2.73658442 2.57402172 2.41512526 2.26083060 2.]1197219 1.96924560 1.83318!01 1.70413309 L5822774! 1.46769014 I°36006650 k.25936569

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

NEON NUCLEAR CHARGE= I0°0

RADIUS= 2.7016 FERMI SURFACE THICKNESS=O,5666 FERMI

SHELL Q (1Sl/2) 2 (2Sl/2) 2 (2P1/2) 2 (2P3/2) 4

ENERGY EIGENVALUES RYOBERGS E L E C T R C NV O L T S 6 . 3 0 8 1 5 8 9 5 0 O1 8.58243949D 02 3 , 1 8 1 3 1 1 0 4 0 O0 4 . 3 2 8 2 6 9 1 1 D 01 1 , 4 7 9 3 6 5 1 7 0 O0 2.01272069D O1 1 . 4 7 0 7 3 0 4 6 0 O0 2 , 0 0 0 9 7 2 9 1 D O1

TOTAL

2.55192596~02

10

R 0.00000577 0.00000614 0,00000654 0,00000696 0.00000741 0.00000789 0.00000840 0,00000894 0.00000952 0.00001013 0.00001078 0.00001148 0.00001222 0.00001301 0.00001385 0.00001474 0,00001569 0.00001670 0.00001778 0,00001893 0.00002015 0.00002145 0.00002283 0.00002430 0.00002587 0,00002754 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0.00004007 0.00004265 0.00004540 0.00004833 0.00005144 0.00005476 0.00005829 0,00006205 0.00006606 0.00007032 0.00007485 0.00007968 0,00008482 0.00009029 0.00009611 0,00010231 0°00010891 0,00011593 0.00012341

POT=R 1.34719578 1,43337794 1.52497334 1.62230130 1.72569562 1. 83550424 1.95208869 2.07582314 2.20709305 2.34629326 2,49382549 2.65009502 2.81550639 2,99045802 3.17533528 3.37050205 3.57629011 3.79298624 4,02081645 4,25992693 4.51036119 4.77203285 5,04469361 5.32789606 5.62095110 5.92288037 6.23236465 6.54769065 6.86670018 7.18674857 7.50468279 7.81685387 8.11918261 8.40729930 8.67677457 8.92344415 9,14380314 9.33540833 9.49719611 9.62962155 9.73456471 9.81502314 9.87467512 9.91742462 9.94701953 9.95679015 9.97951295 9.98737768 9.99202597 9.99463045

RADIAL EXPECTATION VALUES (80HRUNITS) lt(RtR~R) 1/R R R*R R*R*R*R 0.0 9°69977 0,156546 3.30384D-02 2.84110D-03 0.0 1 . 6 7 8 9 3 0°875310 9 , 3 4 9 4 9 0 - 0 1 1.78233D O0 0.0 1 . 5 0 5 5 4 0 . 9 3 0 6 3 8 1 , 1 6 2 8 7 0 O0 3 , 8 0 9 7 7 0 O0 1 . 2 5 2 6 5 0 O1 1 . 5 0 0 4 9 0 . 9 3 3 5 8 1 1,17042D O0 3 . 8 6 1 9 5 D O0

3.47197182003

R 0.00013137 0.00013984 0.00014886 0.00015846 0.00016868 0.00017956 0.00019114 0.00020347 0.00021659 0.00023056 0,00024543 0.00026126 0.00027811 0.00029604 0,00031514 0.00033546 0,00035710 0.00038013 0.00040465 0,00043074 0.00045852 0,00048810 0,00051957 0.00055308 0.00058876 0,00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0.00091188 0.00097069 0.00103330 0.00109994 0,00117088 0,00124639 0°00132678 0.00141235 0°00150344 0.00160040 0.00170362 0,00181349 0,00193045 0.00205696 0.00218749 0.00232857 0.002~7875 0,00263862 0.00280879

POT~R 9.99598974 9.99662211 9.99684756 9.99685357 9.99674406 9,99657323 9.99636747 9.99613852 9.99589096 9.99562601 9.99534346 9.99504249 9.99472199 9.99438074 9.99401739 9.99363051 9.99321857 9,99277994 9,99231290 9.99181558 9.99128602 9,99072213 9.99012166 9,98948225 9.98880133 9.98807622 9.98730403 9.98648168 9.98560589 9,98467317 9.98367981 9.98262182 9.98149497 9.98029474 9.97901632 9.97765458 9,97620402 9,97465881 9.97301270 9.97125904 g,96939072 9,96740017 9.96527928 9,96301941 9.96061125 9,95804522 9.95531052 9.95239600 9.94928966 9.94597866

R 0.00298995 0.00318278 0.00338805 0.00360656 0,00383917 0.00408677 0.00435035 0.0¢463C92 0,00492959 0.00524752 0.00558595 0.00594622 0,0C632972 0.00673795 0.00717251 0.0076350~ 0.00812752 0.00865170 0.00920968 0,00980366 0.01043594 0.01110900 0.01182547 0.01258814 0.01340001 0.01426423 0.01518420 0.01616349 0.01720595 0.01831564 0.01949690 0.02075434 0.02209288 0.02351775 0.02503451 0,02664910 0,02836782 0.03019738 0.03214495 0.03421812 0.0364250¢ 0.03877421 0°04127493 0.04393693 0.04677062 0.049787C7 0.C5299806 0.05641614 0°06005467 0,06392786

POT~R 9.94244930 9.93868693 9.93467589 9.93039944 9.92583971 9.92097755 9.91579253 9.91026278 9.90436493 9.89807398 9.89136321 9.88420403 9.87656591 9,86841619 9.85971997 9.85043995 9.84053629 9.82996644 9.81868499 9.80664347 9.79379020 9.78007011 9.76542454 9,74979108 9.73310341 9.71529108 9.69627941 9,67598932 9.65433717 9.63123474 9.60658906 9.58030247 9.55227254 9.52239221 9,49054986 9.45662949 9.42051102 9.38207061 9,34118109 9.29771247 9.25153258 9.20250771 9,15050346 9.09538554 9.03702067 8.97527753 8,91002763 8.84114621 8.76851297 8.69201271

15

R 0.06805085 0.07243976 0.07711172 0,08208500 0.08737903 0.09301449 0.09901341 0.10539922 0.11219689 0.11943297 0,12713573 0,13533fi28 0.16406366 0.15335497 0,16324551 0.17377394 0.18498140 0,19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0,28650480 0.30498277 0.32465247 0.34559075 0.36787944 0°39160563 0.41686202 0,4437473! 0.47236655 0,50283158 0.53526143 0.56978282 0.60653066 0,64564853 0,68728928 0.73161563 0.77880078 0,82902912 0°88249690 0.93941306 1.00000000 I°06449446 I.13314845 1.20623025 1.28402542 1,36683794 1.45499141

POT*R 8,61153573 8.52697796 8,43824079 8.34523062 8.24785792 8.14603620 8.03968054 7.92870630 7,81302783 7°69255805 7.56720889 7.43689375 7.30153235 7.16105904 7.01543548 6.86466781 6.70882872 6,54808225 6.38270834 6,21311949 6.03986016 5.86357708 5.68495459 5.50461921 5.32303716 5,14044135 4.95681909 4.77197022 4,58561363 4.39750899 4.20755972 4.01588263 3.82283838 3.62903033 3,43527745 3,24257029 3.05201629 2.86477871 2.68201610 2.50482277 2.33417819 2.17090332 2,01565125 1.86878902 1.73059525 1.60106993 1,48005832 1,36726680 !.26230456 1.16473276

R 1.54883030 1.64872127 1.75505466 31.10908815

POT*R 1.07410421 1.01146340 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

SODIUM NUCLEAR CHARGE= 11.0

SHELL q (151/2) 2 (251/2) 2 (2PI/2) 2 (2P3/2) 4 (3Sll21 1 TOTAL

11

R 0.00000577 0.00000614 0.00000654 0.00000696 0.00000741 0.00000789 0.00000840 0.00000894 0.00000952 0.00001013 0.00001078 0.00001148 0.00001222 0.00001301 0.00001385 0.00001474 0.00001569 0.00001670 0.00001778 0.00001893 0,00002015 0.00002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0.00004007 0,00004265 0.00004540 0.00004833 0.00005144 0.00005476 0.00005829 0,00006205 0.00006606 0.00007032 0.00007485 0.00007968 0.00008482 0,00009029 0.00009611 0.00010231 0.00010891 0.00011593 0.00012341

RADIUS= 2.8628

FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGENVALUES RYOBERGS ELECTRON VOLTS 7 , 8 2 0 2 6 3 6 7 0 O1 1 . 0 6 3 9 7 0 3 3 0 03 4 . 7 3 9 7 6 6 2 6 0 O0 6.44859419D 01 2.676904580 O0 3.64200899D 01 2.662146410 O0 3.621930050 O1 3.79050230D-01 5 . 1 5 7 0 9 2 0 9 0 O0 3 . 2 1 5 4 9 5 3 3 0 02

POT*R 1.42734329 1.51872313 1.61585727 1.71908819 1.82877458 1.94529118 2.06902836 2.20039139 2.33979928 2.48768316 2.64448406 2.81064981 2.98663121 3.17287690 3.36982698 3.57790490 3.79750744 4.02899229 4.27266277 4.52874932 4.79738696 5.07858835 5.37221166 5.67792270 5.99515087 6.32303874 6.66038571 7.00558698 7.35657091 7.71073990 8.06492390 8.41536001 8,75771779 9.08719503 9.39871123 9.68721869 9.94812925 10.17781308 10.37407479 10.53647699 10.66639681 10.78677858 10.84165058 10.89554668 10,93297652 !0.95803668 10.97418~,2 10.98418803 10.99010669 10.99343113

4.374777870

RADIAL EXPECTATION VALUES (80HRUNITS) 1/(R~R*R) fIR R R#R R#R=R~R 0.0 10.69724 0.141883 2.71253D-02 1.911500-03 0.0 1.91360 0.764880 7.05984D-01 9.64521D-01 0.0 1 . 7 7 8 6 6 0 . 7 6 2 2 9 3 7. 513990-01 1.38227D O0 1.927530 01 1.77231 0.764571 7.557960-01 1,39840D O0 0.0 0 . 3 2 4 5 3 4 . 0 2 1 4 6 7 1.903490 O1 6.43765D 02

03

R POT~R 0.00013137 10.99517479 0.0001~984 10.99599590 0.00014886 10.99630102 0.00015846 10.99632847 0.00016868 10.99621040 0.00017956 10.99601575 0.00019114 IC.99577815 0.00020347 10.99551264 0.00021659 10.99522510 0.00023056 10.99491722 0.00024543 10.99458884 0.00026126 10.99423902 0.00027811 10.99386650 0.00029604 10.99346984 0.00031514 10.99304749 0.00033546 10.99259777 0 . 0 0 0 3 5 7 1 0 10.99211892 0.00038013 10,99160904 0.00040465 10.99106611 0.00043074 10.99048798 0.00045852 10,98987235 0.00048810 10.98921680 0 . 0 0 0 5 1 9 5 7 10.98851871 0.00055308 10.98777532 0,00058876 10.98698368 0 . 0 0 0 6 2 6 7 3 10.98614062 0.00066715 10.98524280 0.00071017 10.98428663 0 . 0 0 0 7 5 5 9 8 10,98326831 0.00080473 10.98218377 0.00085663 10.98102867 0.00091188 10.97979839 0.00097069 10,97848800 0.00103330 10.97709224 0.00109994 10.97560550 0.00117088 10.97402181 0.00124639 10.97233477 0.00132678 10.97053758 0.00141235 10.9686~298 0.00150344 lC.96658321 0.00160040 10.96441000 0.00170362 10.96209451 0.00181349 10.95962732 0.00193045 10.95699836 0.00205496 10.95419688 0.00218749 10.95121140 0.00232857 10.94802967 0.00247875 10.94463858 0.00263862 10.94102414 0.00280879 1 0 . 9 3 7 1 7 1 4 2

R 0.00298995 0,00318278 0.00338805 0.00360656 0.0038391? 0.00408677 0.00435035 0.00463C92 0.00492959 0.00524752 0.00558595 0.00594622 0.00632972 0.00673795 0.00717251 0.0C7635C9 0.00812752 0,00865170 0.00920968 0.00980366 0.01043594 0.01110900 0.01182547 0.01258814 0.01340001 0*01426423 0.01518420 0.01616349 0.01720595 0.01831564 0.01949690 0.02075434 0.02209288 0.02351775 0.02503451 0.02664910 0.02836782 0.03019738 0.03214495 0.03421812 0.03642500 0.03877421 0.0412749~ 0.04393693 0.04677062 0,04978707 0.05299806 0.05641614 0.06005467 0.06392786

16

ROTOR 10.93306443 10.92868612 10.92401824 10.91904130 10.91373446 10.90807544 10.90204044 10.89560400 10.88873890 10.88141607 10.8736044! 10.86527069 10. 85637939 10.84689258 10.83676973 10.82596755 10.81443984 10.80213730 10.78900736 10.77499396 10.7600374! 10.74407416 10.72703666 10.70885312 10.68944738 10.66873874 10.64664179 10. 62306631 10.59791717 10.57109423 10.54249237 10.51200147 10.47950649 10,44488764 10.40802055 10.36877659 10.32702325 10.28262456 10.23544169 10.18533354 10.13215754 10.07577038 10.01602893 9.95279108 9.88591672 9.81526858 9.74071303 9.66212082 9.57936754 9.49233396

R 0.06805085 0.07243976 0.07711172 0.08208500 0.08737903 0.09301449 0.09901341 0.10539922 0.11219689 0.11943297 0.12713573 0.13533528 0.14406366 0.15335497 0.16524551 0.17377394 0.18498140 0,19691168 0.20961139 0,22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0.32465247 0.34559075 0.36787944 0,39160563 0.41686202 0°44374731 0.47236655 0.50283158 0.53526143 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.00000000 1.06449446 1.13314845 1.20623025 1.28402542 1.36683794 1.45499141

POT*R 9.40090603 9.30497460 9.20443483 9.09918536 8.98912714 8.87416242 8.75419374 8.62912360 8.49885508 8.36329417 8.22235441 8,07596477 7.92408154 7.76670449 7.60389767 7.43581274 7,26271224 7.08498565 6.90314995 6.71782369 6.52966924 6.33930640 6.14721801 5.95367988 5.75874447 5.56228952 5.36411403 5.16405285 4,96207670 4.75836270 4.55332678 4.34762412 4.14212189 3.93785318 3.73595808 3.53761705 3.34398385 3.15611941 2.97493547 2.80114672 2.63524034 2.47745966 2.32780859 2.18607264 2.05185867 1.92465246 1.80388671 1.68902222 1.57963493 1.47551156

R 1.54883030 1.64872127 1,75505466 1.86824596

1.98873747 2.11700002 2.25353479 31.10908815

POT*R 1.37673939 1.28378894 1.19755420 1.11930473 1.05046739 1.00703131 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

MAGNESIUM NUCLEAR CHARGE= 12,0 SHELL (151/2) (28112) (2P1/2) (2P312) I381/2) TOTAL

~ 2 2 2 4 2 12

R 0. C0000577 0. CC000614 0.00000654 0,~C00C696 0. CC000741 O, COOCC78g 0,00000840 0.000008~4 0.000009~2 0,00C01013 0, C0001078 0,00001148 0,00001222 C.00001301 0,00001385 0, C0001474 0,00001569 0,00001670 0,00001778 0,00001893 0,00002015 0,C0002145 0,00002283 0,00002430 0,00002587 0,00002754 0,00002931 0.00003120 0,00003322 0,C0003536 0.00003784 O, 000040C7 O. 00004265 0°00004540 0°0~C04833 0,CC005144 0.00005476 0,C0005829 0°0000~205 0.000066~6 C°00007032 0°00007485 0,00007968 0. C0008482 0°C0009029 0,00009611 0,C0010231 0,¢0C10891 0,00011593 0.00012341

R~CIUS= 2.9131 FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY E]GE~VALUES R¥CEERGS E L E C T S VOLTS ~ 9,51441090D 01 1 , 2 9 4 4 6 4 1 5 0 03 6 , 5 7 5 9 3 1 8 7 0 O0 8 , 9 4 6 7 5 2 5 9 0 01 4 ° 1 5 6 7 1 7 2 5 0 O0 5.65533852C C1 4 , 1 3 3 2 4 7 0 2 0 O0 5 , 6 2 3 4 0 6 5 6 0 01 5,077092260-01 6 , 9 0 7 5 3 6 3 3 0 O0 3 , 9 6 9 7 6 2 2 4 0 02

FCT*R 1,53919074 1.63775286 1.74252603 1,~5388087 1.97220513 2°09790658 2o23140666 2,37314570 2,52357886 2°68317502 2,85241449 3o03178595 3,22178238 3.4228~583 5,635~1076 3,86039563 4,09769244 4,34790374 4,61137667 4.88838348 5,17909787 5,48356658 5,88167535 6.13310878 8,47730331 6,83339319 7,2001.494.5 7°57591327 7,95852621 8°34526253 8.732772%4 9,11705009 9,49344669 9°85675585 10020140215 10,52175938 10,8126~465 11,06967178 11o29020420 II°47336862 11,~2038035 11.75427998 11,81941798 11.88080223 11,92348053 11°95207620 11.97051661 11.9819~457 11o98869448 11,99249167

RADIAL EXPECTATION VALUES (80HRUNITS) II(R~R~R} IlR R R~R R~R*R*R 0,0 11,69798 0.129692 2.265380-02 1.330820-03 0,0 2,15135 0.680444 5,559810-01 5.8~026D-0! 0,0 2.03440 0,657866 5.522930-01 7,096790-01 2 , 7 7 8 3 1 0 01 2,02611 0 . 6 6 0 0 2 5 5.55786C-01 7 , 1 8 3 7 1 C - 0 1 C,O 0 , 4 3 2 0 6 3 , 1 2 2 0 9 2 1 , 1 5 8 4 2 0 01 2 . 4 7 7 3 3 0 02

5 , 4 0 0 9 8 0 6 1 0 03

R POT*R 0`00013137 11.99448324 0.00013984 11.095420~2 G.00014886 11o99576913 0`00015846 11.99580011 0.00016868 11.99566481 0,00017956 11,99544200 0,00019114 11,99517009 0.00020347 11,9948~625 0,00021659 11,99453722 C.00023056 1 1 , 9 9 4 1 8 4 ~ 0 C,00024543 1 1 , 9 9 3 8 0 9 1 1 0,00026126 11,99340879 0,00027811 11,992~8247 0,00029604 11,99252853 0,00031514 11,99204517 0,00033546 11,99153~49 0`00035710 11.99098245 0,00038013 11.99039869 0,00040465 11,98977748 0.00043074 11,98911577 0 , 0 0 0 4 5 8 5 2 11.988~111~ 0,00048810 11,98766078 0,00051957 11,98686173 0,00055308 11,98601079 ¢,00058876 11,985104~9 0,00062673 11,98~13953 0,00066715 11°98311174 0,00071017 11,98201714 0`00075598 11,98085135 0,00080473 11,97960971 0,00085665 11.97828726 0 , 0 0 0 9 1 1 8 8 11o97687869 0`00097069 11,97537836 0`00103330 11,97378023 0,00109994 11,97207788 0,00117088 11,97026448 C ,00124639 1 1 , 9 6 8 5 3 2 ~ 2 0,00152678 11,96627459 0 ` 0 0 1 4 1 2 3 5 11,9E408202 0,00150344 11,96174603 0.00160040 11.95925712 0`00170362 11,9~660517 0`00181349 11°9~377935 0,00193045 II.9~076814 0,00205496 11,9~755919 0,00218749 11,944)3934 0.00232857 11,9~049452 0.00247875 11,926609~2 0,00263862 11.9~2~66~9 Q`00280879 11.92805488

R POT*R 0.00298995 11.92334938 0,00318278 11.91833280 C.0033880fi 11o912~8623 0,0C360656 1 1 , 9 0 7 2 8 1 3 1 0,00383917 11.90120014 0°00408677 11,89471518 0,00435035 11.88779914 0.0(4~092 11.88042285 0°00492959 1 1 ° 8 7 2 5 5 5 1 2 0,00524752 11.86416263 0,005~8595 11,85520977 0,00594622 11,84565852 0,00~32972 11,83546823 0,00673795 11.82459552 C°00717251 11o81299406 0,00~(3509 !1,80061442 C,00812752 1 1 , 7 8 7 4 0 3 8 8 0,00865170 11.77330621 0,00920966 11.75826152 0,00980366 11,74220603 0,01041594 11.72507190 0,01110900 11,70678700 0,01182547 11,68727477 0,012~8814 1~.66645398 0,01340001 11.64423864 0,01426423 11,62053776 0,01518420 11,59525531 0°01616349 11,56829007 0,01720595 11,53953558 0 ° 0 1 8 3 1 5 6 4 11o50888013 0,01949690 11°47620680 C , 0 2 0 7 5 4 3 4 11o44139350 0 , 0 2 2 0 9 2 8 8 11°40431321 0 ° 0 2 3 5 1 7 7 5 11o36463412 0°02503451 1 1 . 3 2 2 8 2 0 0 3 C,02664910 1 1 , 2 7 8 1 3 0 6 ~ 0,02836782 11,23062218 C,0~019738 1 1 , 1 8 0 1 A 7 6 0 0°0~214495 1 1 , 1 2 6 5 5 8 4 ~ 0 , 0 3 4 2 1 8 1 2 11,06970338 0°03~42500 11,00943123 0,0~877421 10.94559068 0.0~12749~ 10.8780~145 0,04393~93 I0°80660517 C,04677062 10,73116622 0,04978707 10.65157252 0,0~299606 10.56768611 0,0~641614 10.47937362 0,06005467 10,38650649 0.06~92786 10.288~6085

17

R POT*R R 0°06805085 10o18661719 1.54883030 0.07243976 10.07935974 1.64672127 0°07711172 9,96707559 1.75505466 0,08208500 9,8~965380 1.86824596 0.08737903 9,72698449 Io98873747 0,09301449 9°59895853 2,11700002 0.09901341 9,46546787 2,25353479 0.10539922 9 , 3 2 6 4 0 7 5 1 2 . 3 9 8 8 7 5 2 9 0.11219689 9,18167929 2.55358946 0.11943297 9.03119883 2.71828183 0,12713573 8.87490589 2,89359594 0.13533528 8,71277903 3,08021685 0.14406366 8,54485~62 3°27887377 0 , 1 5 3 3 5 4 9 7 8°37124903 31.10908815 0,16324551 8°19218158 0,17377394 8.00799291 0,18498140 7,81914994 0.19691168 7°62622980 0°20961139 7°42987289 0 , 2 2 3 1 8 0 1 6 7.23070712 0.23752082 7.02925772 0,25285960 6.82587074 0.26914635 6,62068070 0,28650480 6,41365934 0.30498277 6.20459645 0,32465247 5,99340798 0°34559075 5.78003882 0.36787944 5,56464067 0,39160563 5°34759380 0°41686202 5,12951422 0.44374731 4.91123175 0°47236655 ~,69374456 0,50283158 4°47816004 0,53526t43 4.26562399 0.56978282 4.05725010 0,60653066 3,85404870 0,64564853 3.65686732 0,68728928 3.46634235 0,7~161563 3,28286o91 0.77880078 3.10660055 0 , 8 2 9 0 2 9 1 2 2°93745569 0,88249690 2.77516758 0.93941306 2.61936138 1,00000000 2,46964212 1.06449446 2.32571041 !.1~31~845 2.18750018 1.20623025 2,05531005 1.284025~2 1.92989835 1.7668379~ 1.81249836 1°4549~141 1.70465882

POT*R 1.60784055 1o52283817 1.44929673 !.38565670 1.32960265 1.27868474 1,23080226 1,18440079 1o13848798 1.09253152 1.04635461 1.00925697 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, A N D NESTOR

ALUMIhUR NUCLEAR CHARGE= 13.0

SHELL (191/2) 129142) (2P1/2) (2P312) (391/21 (3P1/2} TOTAL

C 2 2 2 4 2 1 13

R 0. C00C0577 0,00000614 0,00000654 0=00000696 0.00000741 0.00000789 0,000C0840 0.00000894 0=00000952 0.00001013 0.00001078 0.00001148 0.00001222 0.00001301 0.00001385 0.00001474 0,00001569 0,00001670 0=00001778 0,00001893 0.00002015 0. C0002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0,00003764 0.00004007 0.00004265 0oC0004540 0.00004833 0.00005144 0.00005476 0.00005829 0.00006205 0,00006606 0=00007032 0.00007485 ~.00007968 0,00008482 0,00009029 0.00009611 0.00010231 0.0001089! 0,00011593 0.00012341

8ADIUS=3,0553 FERMI SURFACE THICKNESS=O.5666 FERMI

ENERGY EIGENVALUES RYCEERGS E L E C T R O NVOLTS 1 . 1 3 9 1 7 2 7 8 0 02 1 . 5 4 9 8 7 8 7 4 0 03 8,75042698D O0 I , 190521840 02 5.968297630 O0 8 . 1 2 0 0 4 7 9 7 8 01 5.~32790350 O0 8 . 0 7 1 7 3 9 2 5 0 Ol 7,471600150-01 1 , 0 1 6 5 3 3 6 1 0 O1 3,593423410-01 4 . 8 8 8 9 6 0 3 6 0 00 4.81428970D 02

FCT~R 1.61439751 1,71783498 1.82780304

RADIAL EXPECTATION VALUES (8OHR UNITSI I/(R~R~R) IIR R R~R R~R*R~R 0.0 12.70156 0.11~406 1.919530-02 9.539670-04 0,0 2,3918~ 0,612483 4,488540-01 3,75166D-01 0,0 2.28791 0 , 5 7 9 8 5 8 4 , 2 5 4 f i 7 0 - 0 1 4=08283D-01 3 . 8 4 2 6 7 0 01 2.27724 0.581987 4.284380-01 4.137430-01 0,0 0,55700 2 . 4 4 4 4 8 6 7=034620 00 8 . 8 9 8 0 7 0 O1 0.0 0.39766 3 . 4 3 3 6 9 1 1 , 4 4 3 8 3 0 01 4 . 2 3 8 0 1 0 02

6=549985570 03

R POT*R 0.00013137 12.99353004 0,00013984 12,99471346 0.00014886 12.99516893 1.944693~,~ ' 0,00015846 12.99523340 2,06891927 0=00016868 12.99509376 2.20091001 0,00017956 ]2.99484761 2°34111628 0,00019114 12.99454261 2.49000683 0,00020347 12.99420012 2.64806809 0,00021659 12.99382862 2.81580274 0,00023056 12.99343061 2.99372769 0,00024543 12=99300599 3,18237127 0,00026126 12.99255363 3.38226950 6,00027811 12.99207188 3,59396125 0,00029604 12=99155890 3.81798195 0.00031514 12.99101267 4.05485567 0.00033546 12.99043103 4.305C8516 0,00035710 12.98981167 4.56913939 0,00038013 12.98915215 4,84743820 0,00040465 12,98844986 5,14033341 0,00043074 12,98770199 5.44808579 0,00045852 12.986~0560 5.77083715 0,00048810 12,98605750 6.10857674 0,00051957 12,98515434 6.46110116 0,00055308 12,98419252 6.82796698 0.00058876 12,98316821 7.208435~2 0.00062673 12.98207733 7.60140884 0.00066715 12.98091552 8°00535932 0o00071017 12o97967815 8,41825116 0.00075598 12=97836028 8°83746076 0.00080473 12.97695661 9.25970101 0.00085663 12.97546155 9.68096189 0,00091188 12,97386907 10.09668601 0.00097069 12,97217280 10.50080622 0.00103330 12~97036591 10.88788059 0.00109994 12,96844111 11.25136359 0.00117088 12,96639066 11.58504162 0.00124639 12,96420625 11.88362608 0.00132678 12.9~187906 12,14243152 0,00141235 12,95939964 12.35998851 0,00150344 12,956757~4 12.53639620 0,00160040 12,95394321 12o67426534 0.00170362 12,95094398 12.77804203 0 , 0 0 1 8 1349 1 2 . 9 4 7 7 4 7 9 9 12,85326150 0,00193045 12.94434218 12.90575905 0,00205496 12.940712~8 12.94102821 0.00218749 12,93684428 12.96381552 0,00232857 12.93272134 12.97794650 0,00247875 12,92832677 12.98632597 0.00263862 12.92364227 12.99104406 0.00280879 12=918~4873

R POT~R 0.00298995 12.91332511 0,00318278 12,90764933 C,00338805 12.90159770 0.00360656 ~2.89514491 0.00383917 12,88826391 0.00408677 12.88092578 0,00435035 12.87309963 0.004~3092 12.86475245 0.00492959 12,85584897 0.00524752 12.84635150 0.00558595 12.83621980 0.00594622 12.82541088 0.00632972 12.81387885 0,00673795 12o80157474 0.00717251 12o78844629 0.00763509 12.77443777 0.00812752 12.75948979 C,00865170 12.74353909 0.00920968 12.72651833 0,00980366 12.70835588 0,0104359~ 12.68897566 0.01110900 12.66829689 0.01182547 12.64623393 0.01258814 12.62269612 0,01340001 12.59758762 0.01426423 12.57080727 0.0]518420 22,54224849 0,01616349 12,51179925 0.01720595 12.4793~202 0.01831564 12.44475384 0.01949690 12.40790639 0.02075434 12.36866617 0.02209288 12.32689473 0.02351775 12,28244900 0.02503451 12.23518171 0.02664910 12,18494189 0.02836782 12,13157544 0.03019738 12,07492581 0.03214495 12,01483479 0.03421812 11,95114330 0.0~642500 11,88369228 C.03877421 11,81232354 0.04127493 11,73688071 C.04393695 il.65720997 0,04677062 11,57316083 0,04978707 11.~8458671 0,05299806 Ii=39134529 0.05841614 11.29329868 C.06005467 11.1903132~ C.06392786 11.08225946

18

R POT#R R 0,06805085 10.96901086 1.54883030 0.07243976 10.85044369 1.64872127 0.07711172 10.72643596 1.75505466 0,08208500 !0,59686704 1=86824596 0.08737903 10,46161774 1,98873747 0.09301449 10.32057163 2.11700002 0,09901341 10,17361795 2,25353479 0.10539922 10.02065708 2.39887529 0,11219689 9.86160913 2,55358946 0.11943297 9,69642642 2.71828183 0.12713573 9.52511025 2,89359594 0.13533528 9.34773114 3.08021685 0.14406366 9.16445141 3.27887377 0.15335497 8°97554517 3.49034296 0.16324551 8.78141026 31.10908815 0.1737739~ 8.58256233 0=18498140 8.37960350 0.19691168 8,17316071 0.20961139 7.96380363 0°22313016 7,75196230 0.23752082 7,53787461 0.25283960 7.32158727 0,26914635 7.10301258 0.28650480 6,88202417 0=30498277 6.65856086 0.32465247 6,43271498 0.3#559075 6.20478800 0.36787944 5.97531150 0.39160563 5.74503517 0.41686202 5.51488831 0.44374731 5.28592317 0.47236655 5.05924403 0.50283158 4,83593374 0°53526143 4°61697816 0.56978282 4.40320232 0.60653066 4,19521787 0.64564853 3,99339352 0.68728928 3.79785142 0.73161563 3.60849147 0,77880078 3.42505568 0.82902912 3.2~721625 0.88249690 3,07471299 0.93941306 2.90749829 1,00000000 2,7~591663 1.06449446 2.59083334 1.13314845 2.44369186 1.20623025 2.30634010 1.28402542 2=]8056989 1.36683794 2.0~741095 1,45499141 1.96654279

POT*R 1.87625048 1.79396840 1.71703656 1.64323324 1,57099742 1=49939233 1.42799000 1=35671127 1.28571776 1=21531238 1,14590179 1,07796794 1.01972075 hO0000000 1.00000000

RELATIVISTIC

SICICCN NUCLEAR CHARGE= 14,0 SHELL IIS1/2| (2SI12| (2Pll2| {2P3/2I (351/2I (3P1/2I TOTAL

~ 2 2 2 4 2 2 14

R 0.00000577 0, C0000614 D, C0000654

0.0C000696 0, C000D741 0. COC00789 0.C0000840 0,0D000894

0,CDOC0952 0, C0001013 0,00DC1078 0,00001148 0,C0001222 O.CCOOl301 0,00001385 0°00001474 0.CC001569 0,00001670 0°00001778 0. CCC01893 0,00002015 0,00002145 0°00002283 0.00002430 0.C0002587 0.00002754 0,00002931 0,00003120 0.00003322 0,00003536 0, C0003764 C.00004007 0,00004265 C°C0004540 0.00004835 0,00005144 0. CC005476 0,00005829 0.00006205 0,00006606 0°0CC07032 0. COC07485 0.00007968 C, C0006482 0,00009029 C. 000C9611 0. C0010231 0, CCC10891 0.000115~3 C, 00012341

HARTREE-FOCK-SLATER

VALUES

~A~IUS- 3,1002 FERMI SURFACE THICKNESS=O.5666 FERMI

ENERGY EIGENVALUES RV£BERGS ELECTRDN VOLTS 1.34392838D 02 1,82845488D 03 1.11389792D 01 1,51549153D 02 7.98705756D 00 1,08666314[ 02 7 , 9 3 5 4 5 2 0 1 0 O0 1 . 0 7 9 6 4 2 0 5 ~ 02 1oC0193223D O0 1 . 3 6 3 1 5 6 8 6 ~ O1 4.82524244D-01 6.56488709D O0 ~.75366316D02

FCT~R 1,72114197 1,83143728 1,94869998 2.07334936 2,20582556 2,34658966 2,49612350 2.65492915 2,82352802 3.00245945 3,19227863 3.39355374 3,60686220 5,83278562 4.C7190341 4.32478457 4°59197737 4,87399652 5.17130720 5.48430543 5.81329411 6.15645391 6.51980816 6.89718083 7°29014678 7°69797335 8,11955304 8.55332732 8.99720303 9°44846477 9.90368993 10.35867801 I0,80841311 11,24708754 11,66822444 12.06494295 12,43040249 12.75842941 13.04426189 13.28525875 13.48135494 13.635076C7 13,75107~46 13.83530416 13,89417277 13,93375882 15o95955071 13.97522697 15.98464370 13.98994682

RADIAL EXPECTATION VALUES (BOHRUNITS} 1/(R~R*R} I/R R R~R R*R~R:~R 0,0 13.707~6 0,1106131.64666D-02 7,01057D-04 0.0 2,63368 0,556837 3.70009D-01 2,51823D-01 0.0 2.53968 0.519089 3o38917D-01 2,53559D--01 5 . 1 4 2 2 2 0 O1 2.52614 0,521230 3.41568D-01 2,57309~'-01 0.0 0 . 6 5 9 5 0 2 . 0 7 6 4 0 1 5.04506D 00 4 . 4 6 7 6 3 ~ 01 0.0 0.50722 2.706628 8.948360 00 1,64092D 02

7.82803134003

R POT~R 0.000t3137 13.99214162 0.00013984 13.99407256 0.00014886 13.99458537 0,00015846 13.99465876 0.00016868 13.99450278 0.00017956 13.99422716 0.00019114 13,99388544 0,00020347 13.99350165 0.00021659 13.99308532 0,00023056 13.99263926 0,00024543 13.99216338 0.00026126 13o99165658 0,00027811 13,99111644 0,00029604 13.99054149 0°00031514 13.98992925 0.00033546 13,98927731 0,00035710 13,96858306 0,00038013 13,98784382 0°00040465 13,98705659 0.00043074 13.98621827 0,00045852 13,98~32552 0,00048810 13,98437480 0.00051957 13.98336233 0.00055308 13.98228407 0,00058876 13,98113572 0,00062673 13,97991271 0,00066715 13,97861015 0,00071017 13,97722284 0.00075598 13,97574523 0.00080473 13,97417138 0.00085663 13,972495C1 0,00091188 13,97070956 C,00097069 13,96880726 0°00103330 13.96678106 0,00109994 13,96462258 0,00117088 15,96232311 0,00124639 13,95987334 0,00132678 13.95726335 0,00141235 13.95448255 0,00150344 13,95151964 0,00160040 13.9~836254 0,00170362 13,944~9838 C.00181349 13,94141340 G,00193045 13,~3759291 0,00205496 15,95352124 0.00218749 15,92918163 0.00232857 !3,92L55620 C.00247575 13,919625~4 0,00263862 13,914370!3 0,00280879 13o90~76727

R POT*R 0,0C298995 1 3 . 9 0 2 7 9 3 9 6 0.00318278 13.89642530 C.00338805 1 3 , 8 8 9 6 3 4 7 1 0.00360656 13,88239374 0.0C383917 1 3 . 8 7 4 6 7 2 0 5 C.00408677 1 3 . 8 6 6 4 3 7 1 9 0,00435035 13,85765448 C.00463092 t 3 . 8 4 8 2 8 8 9 1 0.00492959 13.83829492 0,00524752 13,82763626 C,0E5~8595 1 3 . 8 1 6 2 6 5 8 4 0 , 0 0 5 9 4 6 2 2 13°80413551 0°0¢632972 13,79119389 0 . 0 0 6 7 3 7 9 5 13.7773862C 0.00717251 13.76265400 0,00763509 13.746~3504 C.00812752 1 3 , 7 3 0 1 6 3 0 1 C.00865170 13.71226736 0,00920968 13,69317306 C,00980366 1 3 , 6 7 2 6 0 0 4 2 C.01043594 1 3 . 6 5 1 0 6 4 8 6 0°01110900 13.62787674 0,01182547 13,60314116 0,01258814 13.5767578& 0,01340001 13.54862094 0.01426423 13.51861898 0°01518420 1 3 . 4 8 6 6 3 4 8 1 0.01616349 13.45254553 0.01720595 13.41622256 0.01831564 13.37753181 C,01949690 13.33633366 0.02075434 13.29248341 0,02209288 13,24563148 C.02551775 1 3 . 1 9 6 2 2 3 8 8 0,02503451 13,14350270 C,C2664910 1 3 . 0 8 7 5 0 6 7 ] 0,02856782 13,02807202 C,03019738 12.96503286 C.0~214495 12,69822247 0,05421812 12.82747375 0.03642500 12.75262038 0.C5877421 12°67349756 C,04127493 1 2 , 5 8 9 9 4 2 7 9 0.04595693 12,50179664 0,04677062 12°4089032~ 0°04978707 12,3111106~ 0.05299806 12,20827090 0,05641614 12.10024009 0.06005467 ii.98687775 C.06392786 IIo86804644

19

R POT*R R 0.06805085 11.74361108 1,54883030 0 . 0 7 2 4 3 9 7 6 11o61343845 1,64872127 0.07711172 11,47739702 1.75505466 0.08208500 11,33535770 1,86824596 0.08737903 11,18719574 1.98873747 0,09301449 11.03279472 2.11700002 0.09901341 10.87205324 2.25353479 0.10539922 10.70489484 2.39887529 0.11219689 10.53128213 2,55358946 0,!1943297 10,35123454 2.71828185 0.12713573 10.16484942 2.89359594 0.13533528 9,97232307 3.08021685 0.14406366 %77396780 3.27887377 0°15335497 9.57021654 3°4903429~ 0,16324551 9.~6160755 31,10908815 0,17577394 9.14874114 0°18498140 8.93221~27 0°19691168 8,71252366 0,20961139 8°49002621 0.22313016 8.26487913 0,23752082 8°03707691 0,25283960 7°80653172 0.26914635 7.57315119 0,28650480 7,33695520 0.30498277 7,09813788 0.32465247 6,85710932 0~34559075 6.6t449962 0,36787944 6,37113301 0,39160563 6.12797852 0,41686202 5°88608289 0.44374731 5,64649638 0.47236655 5.41019400 0 . 5 0 2 8 3 1 5 8 5.17800621 0~535261~3 4,95055975 0 . 5 6 9 7 8 2 6 2 4,72824308 0°60653066 4°51119848 0 , 6 4 5 6 4 8 5 3 4,29934686 0 , 6 8 7 2 8 9 2 8 4,09246799 0.73161563 3,89028608 0.77880078 3.69264956 0.82902912 3,49969941 0.88249690 3,31207520 0°93941306 5.13105362 !.O0000000 2.95853799 I.06449446 2.79673514 !.13314845 2.64746910 1.2062~025 2.51135905 1,28&02542 2.58738801 [.36685794 2°27322]22 1.4549914~ 2.166~258~

POT~R 2,06325622 1.96305617 1,86433666 1.76663756 1.66995801 1.57456518 1.48087100 1.38932378 1.30036526 1o21440577 1,13183617 1.05333778 1,00566713 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

PHOSFHCRUS NUCLEAR CHARGE= 15.0 SHELL (ISll2) (2Sl/2) {2Pl12) (2P3/2) (3Sl12) (3Pl12l {3P312I TOTAL

2 2 2 4 2 2 1 15

R~CIU$= 8,2282 FERMI SURFACE THICKNESS=O,5666 FERMI

E~ERGY EIGE~VALUES RYCEERGS ELECTRON VOLTS 1,565865760 02 2.13040734C 03 1,375682220 01 1.87165693002 1.022802030 01 1,39155285002 1°015545180 Ol 1,38167968002 h 2 6 6 0 4 5 4 5 0 O0 1 . 7 2 2 4 9 2 8 2 0 C1 6,177102930-01 8,40413385CCO 6.131444680-01 8.342014430O0 8 , 7 9 1 1 3 3 4 5 0 02

R FCT~R 0.00001222 3.75881378 0.00001301 3°99474018 0.00001385 4.24454683 0,00001474 4.5C885498 0.00001569 4 , 7 8 8 2 6 9 9 7 0,00001670 5,08336899 0,00001778 5.39466567 0.00001893 5.72269121 0,00002015 6.C6777099 0.00002145 6.43019625 0,00002283 6,81008958 0,00002430 7,20738345 0, C0002587 7,62177065 0,00002756 8,05264569 0,00002931 8.49903625 0,000C3120 8.95952445 0,00003322 9,43215838 0.00C03536 9.91435610 0 . 0 0 0 0 3 7 6 4 10040280698 0,00004007 1 0 . 8 9 3 3 7 9 9 0 0,00004265 11,38105430 0,00004560 11.85989998 0.00004833 12.32314333 0,00005144 12,76336904 0.00005476 13.17290966 0.00005829 13.54445631 0,00906205 13.87186564 0 , 0 0 0 0 6 6 ¢ 6 14.1510364#~ 0.00007032 14,38062047 0,00007485 14,56229826 0.00007968 14.70046657 0,00008482 14,801417C1 0.00009029 I~.87228589 0,0000S611 1 4 , 9 2 0 0 9 2 5 0 0,00010231 14,95106741

RADIAL EXPECTATION VALUES (80HRUNITS) IIIR~R*R) I/R R R*R R*R*RtR 0.0 14,71718 0°I0~009 1,42766D-02 5.26357D~D4 0.0 2.87649 C. 510463 3,103110-01 1.75428D-01 0,0 2°79036 0.470226 2,768770-01 !.665490-01 6,699980Ol 2.77345 0.472403 2,792980-01 1.692830-01 C.O 0.75428 1 , 8 2 5 3 4 6 3 , 8 8 7 7 7 0 O0 2,61812D O1 0.0 0,60546 2.271814 6,277650 O0 8,013440 01 4.23603D00 0.60241 2.282307 6,337090 O0 8,17144C Ol

9 ° 2 3 9 5 4 0 8 0 0 08

R POT*R 0.00027811 14,99011772 0,00029604 14,9E947795 0.00031514 14.96879669 0 , 0 0 0 3 3 5 4 6 14.9E807123 0,00035710 14,96729870 0,00038013 14.986~7604 0,00040465 14,965~99~8 0,00043074 14,96466703 0,00045852 14,98367350 0"00048810 14.98261543 C,00051957 14,98i48860 0.00055308 14.980288~3 0.00058876 14.97901042 0 , 0 0 0 6 2 6 7 3 14,97764918 0 ~ 0 0 6 6 7 1 5 14.97619936 0,00071017 14.97465516 0.00075598 14,97301041 0.00080473 14.97125850 0*00085663 14.96939239 0,,00091188 1 6 . 9 6 7 4 0 4 8 0 0°00097069 14,96528711 0"00103330 14,96303140 0"00109994 14.96062835 0"00117088 14.95806826 0 ~0124639 14.95534075 0,00132678 14.95243477 0.001%1235 14.94933850 0,00150344 14.9~603934 C .00160040 1 4 . 9 4 2 5 2 3 8 6 0.00170362 14.93877767 0.00181349 14,93478546 0,00193045 14,930530~5 0.00205496 14.92599635 0.00218749 14.92116330 0,00232857 14,91601176 0,0~010891 14.97031524 0.00247875 14,91052041 0,00011593 14.98174991 0,00263862 14°90466652 0 , C0012341 14=98820335 0,00280879 14.89842576 0.00013137 14.99161802 0.00298995 14.89177218 0,00013984 14o99325935 0,00318278 14°86467803 0.00014886 14.99391027 0.00338805 14.87711367 0 , 0 0 0 1 5 8 4 6 14,99403009 0,00360856 14.86904743 0.0~C16868 14.99387372 0.00383917 14.86044549 0.00017956 14.99357434 0.00408677 14,85127170 0.COC19114 1 4 , 9 9 3 1 9 7 0 3 0,00435035 14,84148749 0,C0020347 1 4 , 9 9 2 7 7 1 1 1 0,00463092 14.83105161 C, C0021859 1 4 . 9 9 2 3 0 8 2 6 0,00492959 14.81992006 0.00023056 14,99181208 0,00524752 14,80804585 0.00024543 14.99128262 0,00558595 14,79537882 0.00026126 14.99071851 0.00594622 14,78166547

R POT*R 0,0C632972 14.76744873 0.00673795 14,75206777 0,00717251 14o73565778 0.0C763509 1 ~ , 7 1 8 1 ~ 9 7 4 0,00812752 14.69947023 0.00865170 14.67954117 C,00920968 14.65827964 0,0098036b 14,63559766 0.01043594 14,61140197 0 . 0 1 1 1 0 9 0 0 14.58559388 0,01182547 14.55806908 0.012~8814 14.52871750 0,01340001 14.~9742323 0.01426423 14,46406440 0.01518420 14,42851322 0.01616349 14.39063596 0.01720595 14o35029308 0.01831564 14,30733938 0,01949690 14.26162422 0.02075434 14.21299191 0 . 0 2 2 0 9 2 8 8 14°16128203 0.023~1775 14.10633001 0oC2503451 1 4 , 0 4 7 9 6 7 6 9 0,026~4910 13.98602401 0,02836782 13.92032572 0,0~019738 13.85069828 0,03214495 13,77696660 0.03421812 13,89895602 0,03642500 13,61649307 0,03877421 13.52940629 0.04127493 13°43752690 0.~4393693 13,34068932 0.04677062 13.23873151 0,C4978707 1 3 , 1 3 1 4 9 5 1 2 C,0~299806 1 3 . 0 1 8 8 2 5 3 1 0.05641614 12.90057049 0,06005467 12,7765817~ 0,06392786 12,64571263 0.06805085 12,51081834 0,C7243976 12,36875647 0,07711172 12.22038780 0.08208500 12,06557904 0,08737903 11,90420751 0.09301449 11,73616873 0,09901341 11.56138751 0.10539922 11,37983279 0.11219689 11,19153631 0,119~3297 10,99661316 0,12713573 10.79528!73 0°13533528 10.58787663

20

R POT*R R POT*R 0.14~08366 I0,37484790 3°27887377 I , 00000000 0.]5~35497 I0,15673733 31,10908815 1o00000000 0,16324551 9.93412916 0.17377394 9,70757787 0.18~98140 9°47753123 0.19691168 9.24~27350 0 . 2 0 9 6 1 1 3 9 9.00791241 0.22313016 8.76841895 0°25752082 8.52570704 0,25253960 8,2797307~ 0 . 2 6 9 1 4 6 3 5 8.0305704~ 0.28650480 7.77849393 0 , 3 0 4 9 8 2 7 7 7,52398172 0,32465247 7.26772003 0,34559075 7.01056449 0,36787944 6,75348193 0 , 3 9 1 6 0 5 6 3 6,49747899 0.41686202 6°24352249 0,44374731 5,99246484 0.47236655 5.74497671 0.50283158 5,50150341 0,53526143 5.26224666 0,56978282 5.02718554 0.60653066 4.79614228 0,64564853 4.56889401 0.68728928 4.34534334 0,73161563 4,12571914 0,77880078 3°91080635 0.82902912 3.70209859 0,8824~690 3.50177458 0.93941306 3.31227304 1.00000000 3.13559601 1.0~449446 2.97221188 1,13314845 2,82089450 1.20623025 2.67910512 1.28~02542 2,54395902 !.36683794 2.4~303304 1.45499141 2°28472411 1.54883030 2.15826998 1 , 6 4 8 7 2 1 2 7 2.0?356073 I.75505466 1,91093271 1,86824596 1.79094596 1,98873747 1,67423924 2,I1700002 1.56140430 2,25353479 1.45293243 2,39887529 1,~4918761 2,553589~6 1.25042010 2 . 7 1 8 2 8 1 8 3 I°15681337 2.89359594 1.06850960 3,08021685 1.0095748~

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

SULPHUR NUCLEAR CHARGE= 1 6 , 0 SHELL (IS1/2) (291/2) (2Pl/2I (2P312) (351/2) (3P1/2) (3P3/2) TOTAL

G 2 2 2 4 2 2 2 16

R 0,00001222 0.00001301 0,00001385 0.00001474 0.00001569 0.00001670 0,00001778 0.00001893 0,00002015 0.00002145 0.0CC02283 0,00002430 0,00002587 0,00002754 0°00002931 0.00005120 0.00003322 0.0000353~ 0°00003764 0,~0004007 0. O0004265 0.00004540 0,00004835 0,00005144 0,00005~76 0,0~005829 0o00006205 0.000066C6 0.00007032 0,~0007485 0.00007968 0.00008482 0. CC009~29 0.00009611 0.00010231 0,0001C8~1 0,00011593 0, C0012341 0,00013157 0.00013~84 0,00014886 0, C~015846 0. CO016868 0.00C17956 0°00019114 0.00020347 0.00021659 0.00023056 0,C0024543 0.00026126

RAClUS= 3 . 2 6 8 9 FERMI SURFACE THICKNESS=Oo5666 FERMI

E~ERGY EIGENVALUES RY~BESGS ELECTRON VOLTS 1 . 8 0 5 0 7 4 5 2 0 02 2 . 4 5 5 8 5 8 0 4 ~ 03 1 , 6 6 1 0 7 1 2 8 0 01 2 . 2 5 9 9 3 7 3 1 0 02 1 , 2 6 9 7 6 ~ 8 5 D Ol 1 . 7 2 7 5 5 3 1 7 0 02 1 , 2 5 9 8 3 6 8 6 0 01 1,71404585C 02 1 , 5 ~ 1 1 1 8 3 6 0 O0 2 . 0 9 6 7 3 7 7 7 0 01 7.622903390-0t 1 , 0 3 7 1 1 8 8 8 ~ Ol 7,552181800-01 I,027496990 ~1 7 . 0 3 0 0 3 8 0 7 0 02

FET~£ 3,97455583 4.22417623 4.48851454 4.76823655 5.06399309 5.37640738 5,70605917 6.05346523 6.41005522 6.80314236 7.20588762 7.62725672 8,06696847 8.52443365 8.9~868324 9.48828562 9,99125287 10.504g3833 11.02592970 11.54~94690 12.07176065 12o58515755 13°08299046 13.55736650 14.00003106 14,40200192 14.75937159 15.06436953 15.3t608973 15.51592011 15.66832407 15.77991035 15,85836954 15.91135478 15.94571003 15,~6706838 15.97976072 15.98692561 15,99071772 15.99254135 15.99326552 15.99340018 15,99322829 15.99289774 15.99248078 15,99200996 15,99149827 15,99094970 15.9903~432 15o98974062

RADIAL EXPECTATION VALUES (80HRUNITS) II(ReR~R) I/R R R~R R*R~R~R 0,0 15.72928 0.096370 1,249270-02 4.026270-04 0,0 3,12016 0,471208 2,639980-01 1.259960-01 0.0 3,04049 0,429961 2.306920-01 1.142030-01 8 . 5 3 9 6 1 0 O1 3,01966 0.432192 2.329450-01 1.162870-01 0°0 0.84522 1 . 6 3 6 8 0 4 3 . 1 2 1 7 8 0 O0 1 . 6 7 5 5 8 0 Ol C,O 0,69752 1 . 9 7 5 2 6 6 4 , 7 ~ 1 3 7 9 O0 4 . 5 1 4 1 0 0 O1 6 . 1 ~ 2 0 2 0 O0 0,69351 1 . 9 8 5 5 8 2 4 , 7 8 2 2 6 0 O0 4 , 6 1 6 7 2 0 O1

1 , 0 7 8 9 0 5 4 7 0 04

R POT~R 0.00027811 15,98907655 0.00029604 15,08836897 0,00031514 15,98161569 0.00033546 15,98681353 0.00035710 15.98595930 0.00038013 15,96504962 0,00040465 15,98408087 0,00043074 15,98304020 0,00045852 15,98195050 0,00048810 15,98078040 0,00051957 15.97953424 0.00055308 15,97820704 0,00058876 15.97679351 0,00062673 15.07528800 0.00066715 15.973~8440 0,000710t7 15,97197655 0,00075598 15,07015734 0,00080473 15,06821955 0.00085665 15.96615541 0,00091188 15,06395660 0.00097069 15.9~161426 0,00103530 15.95911894 ~ , 0 0 1 0 9 9 9 4 15o95646056 0.00117088 15,953~2837 0,00124639 15,95061087 0,00132678 15.94739583 0 , 0 0 1 4 1 2 3 5 15o94397016 G.00150344 1 5 , 9 ~ 0 3 1 9 9 1 0,00160040 15.93643018 0,00170562 15,93228506 0.00181349 15,92786757 0.00193045 15.92315959 0 , 0 0 2 0 5 4 9 6 15°~1814174 0°00218749 15.~1279324 0,00232857 15.90709232 0,00247875 15,90101507 0,00263862 15,89453639 ~.00280879 15.88782938 0.00298995 1 5 . 8 8 0 2 6 5 2 8 0.00318278 15.8724183] 0,00338805 15,86404~84 0,00360556 15.855112E4 0,003839.17 15,845591~4 0~00408677 1 5 . 8 3 5 4 3 6 9 6 0.00435035 15.82460681 0.00463092 !5,81~05~31 0,00492959 15.80E7~380 0,00524752 15,78759037 0,00558595 15,77356~62 0,00594622 15.758E1250

R POT~R 0,00632972 15,74265604 0.00673795 15.72563318 0,0C717251 1 5 . T 0 7 4 7 2 5 0 0,0C763509 1 5 . 6 8 8 0 9 8 0 4 0,0C812752 1 5 . 6 6 7 4 2 9 0 2 0 , 0 0 8 6 5 1 7 0 15o64537966 0,00920968 15.62185895 0,00980366 15.59677042 0.01043594 15.57001198 0 . 0 1 1 1 0 9 0 0 15o54147570 0.01182547 15,51184774 0.01258814 15,~7860813 0.01240001 15,44403079 0,01426423 15,40718344 0,01518420 15.36792762 0.01616349 15,32611883 0,01720595 15,28160663 0,01831564 15,23423487 C.01949690 1 5 . 1 8 3 8 4 2 0 8 0.02075454 15,13026175 0.02209288 15.07332296 0 , 0 2 3 5 1 7 7 5 15o01285084 0,02503451 14,94866733 0,02664910 14.88059186 0,02836782 14,80844217 0.03019738 14.73203518 0.02214495 14.65118778 0,0~42t812 14.56571775 0,03642500 14.47544443 0 . 0 3 8 7 7 4 2 1 14o38018947 0,0~127495 14,27977731 0,04393693 1 4 , 1 7 4 0 3 5 5 5 0 , 0 4 6 7 7 0 6 2 14°~627950~ C,04978707 13,94588983 0,05299806 13,82315689 C.05641614 1 3 . 6 9 4 4 3 5 7 5 0 , 0 6 0 0 5 4 6 7 13,55956809 0,06~92786 13.41839772 0,06805085 15,27077097 C.0724~976 1 3 . 1 1 6 5 3 8 2 7 0.~7711172 12.95555717 C.08208500 12.78769767 0,08737905 12,61285044 C,09301449 1 2 , 4 3 0 9 3 8 4 9 0.09901341 ~Z,24195270 0,105~9922 12.04587040 0,11219689 II,84287570 C,1194~297 II,63517730 0,12712573 11.41711880 0.]~5~]526 II.19515295

21

R POT~R R 0.14406366 10.9678t333 31.10908815 0,15335497 10.73566063 0,16324551 10.49921103 0,~7377394 10.25886448 0,18498140 10.01485846 0°19691168 9.76726716 0.20961139 9.51604911 0.22313016 %26113039 0.23752082 9°00249644 0,25283960 8.74027206 0,26914635 8.47477104 0,28650480 8o20651345 0.30498277 7,93620896 0,32465247 7,66471362 0.34559075 7,39296651 0.3678794~ 7°12191318 0.59160563 6,85242783 0.41686202 6,58523819 0°44374731 6.32087022 0.47236655 6,05961474 0.50283158 5.80153429 0°53526143 5,54651371 0.56978282 5,29436473 0.60653066 5.04499272 0.64564853 4.79860815 0,68728928 4,55597903 0.73161563 4.31861860 0.77880078 ~.08881023 0,82902912 3.86922589 0,88249690 3.66211103 0,93941306 3.46828946 i,00000000 3.28670529 1.06449446 3°11487313 1.1331~845 2.94989331 1.20628025 2.78934873 1.28402542 2,63172046 1.36683794 2.47641918 ~,45499141 2°323~7734 1.54883030 2.17381205 1.64872127 2.02796552 1.75505~66 1.88692895 1.86824596 1.75148796 1.98873747 1.62224996 2°11700002 1°~9960568 2.2535~479 1.38573585 2 . 3 9 8 8 7 5 2 9 !.27466702 2.55358946 1,17232375 2°71828183 I,~7660582 2 . 8 9 3 5 9 5 9 4 1.01137375 3.08021685 l.O000OO00

POT~R 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

CHLOSINE NUCLEAR CHARGE= 17.0 SHELL {1SI/2| I291/2) (2P1/2) (2P3/2) (39112) (3P1/2) (3P3/2I

TOTAL

Q 2 2 2 4 2 2 3

17

R 0=COG01569 0, COC01670 C.00001778 O. OC~Ol8g3 0.00002015 0=C0002145 0oC~G02283 0. C0002430 0. C00025~7 0.00002754 0.00002931 0.00003120 0.00003322 0.60003536 0,00003764 0.00004007 0.00004265 0.00004540 0. C0004833 0.00005144 0.00005476 0. C0065828 0,00006205 0,~0006606 0.00007032 0.00007485 0.00007968 0.00C08482 0.00009029 0.00C09611 0. C0010231 0. O0C10881 0.00011593 0,0001234t 0, C0013137 0,00013984 0.00014886 0, D0015846 0.00016888 0. C0C17956 0,00019114 0.00020347 0.00021658 0,0~023056 0. C0024543 0°00026126 0.00027811 0,C~C296D4 0.00031514 0.00033546

RADIUS= 3 . 3 8 5 7 FERMI SURFACE THICKNESS=0.5668 FERMI

ENERGY EIGE~VALUES RYEEERGS ELECTRON VOLTS 2.G61625600 0 2 2 . 8 0 4 9 0 3 4 7 0 03 I.870474960 01 2,68089030002 1 . 5 4 0 0 0 2 4 6 ~ 01 2 . 0 9 5 2 1 9 5 5 0 02 1 . 5 2 6 7 1 9 4 5 ~ 01 2,07714761C 02 I.8282968~0 O0 2,487452640Ol 9.157618730-01 1.24592150D 01 go¢53740590-01 1 , 2 3 1 7 8 6 5 7 0 O1

9. t 7 3 6 9 8 1 8 0 02

FET~R 5.25115678 5.57601784 5,91899476 6,28067548 6.66156793 7.06207143 7.48244176 7.82274881 8,38282562 8.8622C754 9,36006023 9.875C9562 I0.40547548 I0,94870346 11.50150867 12.05872789 12o61819927 13.1706904~ 13.7C988677 14.22756243 14.71479082 15.16261076 15.56282719 15.90908731 16,19794090 18,42954374 16.60767775 16.738C0738 16.83182745 16.89474214 16.93564016 16,96111339 16,97627563 16,984E5202 16,98940723 16.99161538 16.99251331 16,99270971 16.99254248 16.99218828 16.99175356 16.99121731 18.9906~523 16,99005226 16.98940872 16.~8872299 16.98799264 ]6,98721486 16.98638660 16.98550458

RADIAL EXPECTATION VALUES (BOH8UNITS) I/IR*R*R) 1/R R R*R R*R*R*R C.O 16.74430 ~,090523 1.102080-02 3.130660-'04 0.0 3,~6470 0,437533 2 , 2 7 3 2 1 0 - 0 1 9,283050-02 0.0 3.29044 0,396146 1.952930-0! 8,104280-02 1.068500 02 3.26511 0.398436 1.974120-01 8,267910-02 0.0 0,93387 1.487691 2.577220 00 1,137200 01 0,0 0.78603 Io755731 3,730730 00 2.788300 0 1 8.411850 O0 0,78088 1.766058 3.776090 O0 2°86081D Ol

1 , 2 4 8 1 0 9 1 6 0 04

R 0.00035710 0,00038013 0.00040465 0,00043074 0,00045852 0.00048810 0,30051957 0,30055308 0,00058876 0,00062673 0.00066715 0.00071017 0.00075598 0.00080473 0,00085663 0.00091188 G,00097069 0.00103330 0,00109994 0,00117088 0,00124639 0.00132678 0.00141235 0,00150344 0,00160040 0,00170362 0.00181349 0.00193045 0.00205496 0,00218749 0.00232857 0,00247875 0.00263862 0,00280879 0,00298995 0.00318278 C.00338805 0,00360656 C,00383917 0°00408677 0,00435035 0.00463092 0.00492959 0,00524752 0.00558595 0.00594622 0.00632972 0,00673795 0,00717251 0,00763509

POT*R 16.88456528 16.98356499 16.982499~2 16.9£136524 16.98015702 16.87867025 16.97749~81 16.~7604021 16.874~8564 16,97282986 16.87106625 16.96918775 16,86718680 16.96505539 16.96278492 16,96036627 16,95778966 16.85504471 16.95212030 16.94900458 16.9A568492 16,84214783 16.83837890 16.93438276 16,830C8302 16.82552214 16.92066144 16.91548093 16,9D995930 16.90407377 16.89780002 I6o891112C7 16.88398218 16.87638071 16o86827601 16.85863426 16.89041936 16,8~059274 16.83011323 16.81893684 16,80701664 16.79430252 16.78074103 16,76627513 16.75084403 16,73438251 16.71682273 16.6~8(8~8 16.67810648 16.65678909

R 0.GC812752 ~.0C865170 ~.C0920968 C=0C~80366 0,01043594 C.OlllOgOO 0.01182547 0.01258814 C.Q1340001 0,01426425 C.01518420 C.01616349 0.01720595 C,01831564 0.01949690 C.C2075434 0.02209288 C.02351775 0.02503451 0.02664910 0,028~6782 0,0~018738 0.03214495 0.03421812 C,03642500 0,03877421 0.0&127495 C.04393893 0,04677062 0.04978707 0.0~299808 C.05641614 0.06005467 C,06392786 C,06805085 C.07243976 0.07711172 C,08208500 0,087~7903 0,09301449 0,09901341 C.IC~39922 C.11219689 C,IIg~3297 0,12713573 0,13~33528 0.14406366 0.15335497 0.I6324551 0.17377394

POT*R ~6.6340495i 16.b0979406 16,58392~43 16.55633253 16.52691025 16,49553933 16,46208622 16.42645~01 16.38846737 16.34800256 16o30490750 16.25962694 16.21018963 16,15825864 16.10303179 16.0443410& 15.98200813 15.81584521 15.84566555 15.77127g3~ 15.69249556 15.80912257 15,52096945 15.427~4626 15.32956490 15,22593970 15,11678765 15.00192868 i4,88118551 14.75438354 14.82135048 14,48191618 14.33581269 14,18317492 14°02354245 13,85686291 13.88299786 13.50183034 13,31527901 13,11731165 12.91396487 12.70336315 12,48573571 12.~6142384 12.03087262 ii,79459937 Ii.55313898 11.30697342 Ii,05648545 i0,80181994

22

R 0.!8498140 0.!969]168 0,2096113@ 0.22313016 0.23752082 0,25283960 0°26914635 0.28650480 0,30498277 0,32465247 0.34559075 0,36787944 0.89160563 0.41686202 0,44374731 0,47236655 0.50283158 0°53526143 0.56978282 0.60653066 0.64564853 0.68728928 0,73161563 0.77880078 0.82902912 0.88249690 0.9394!306 1,00000000 1.06449446 1.13314845 1.20623025 1.28602542 1.96683794 I.&5499141 1.54883030 1.64872127 I,75505466 1.86824896 1,98873747 2.11700002 2,25353479 2.39887529 2.55358946 2.71828183 2.8935959~ ~8.86861576

POT*R 23.54308980 I0.28022841 I0,01~17124 g.7~192506 9.46663969 9,18765269 8,90549818 8.62088559 8.33465089 8,04768916 7°76087763 7.47499584 7,19065843 6.90826468 6.62798493 6.34978699 6,07352040 5.79906347 5.52853048 5.25653403 4.99042193 4.73039236 4.47924224 4.23963354 4.01302239 3.79894332 3.59522536 3.39898851 3.20788890 3.01969929 2.83442702 2,85212394 2.~7362639 2,3000545I 2.13259477 1.97230327 I,82000238 1.67621705 1,54116843 1.41482130 1.29693963 I.~8719670 ].08522839 1.01369192 1.00000000 Io00030000

POT*R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ARGGN NUCLEAR CHARGE= 18.0 SHELL 11S112! 1291/2) (2Pll2) (2P3/2) I391/2) (3P1/2| (3P312| TOTAL

~ 2 2 2 4 2 2 4 18

R 0,00001569 0, C0001670 0, GD001778 0. C0001893 0.00002015 0°00002145 0.00002283 0.~0C02430 0.00002587 0,00002754 0.00002931 0, D0003120 0, CCOC3322 0.00003536 0.06003764 0.000040{7 0. G0004265 0.00C04540 0,00004833 0,00005144 0,00005476 0,00005829 0,00006205 0,00006606 0, D0007032 0,00007485 0,00007968 0, C0008482 0,00009029 0.00009611 0,00010231 0.00010891 0.00011593 0. D0012341 0.CCC13137 0. C001398~ 0.00C14886 0,00015846 0.00016868 O, 00017956 C, C0619114 0,C0020347 0,C0021659 0,C0023056 0.00C24543 0,0~C26126 0.C0C27811 0,00~29604 0.C0031514 0.C0033546

RADIUS=3 . 5 6 5 5 FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGENVALUES RYDEER~S ELECTRC~ VOLTS 2 . 2 8 6 0 4 2 1 4 0 02 3 . 1 1 0 2 2 8 9 2 C 03 2 . 1 7 9 9 6 0 5 7 0 O1 2 , 9 6 5 9 0 1 7 6 0 02 1 , 7 0 5 1 2 9 9 4 0 O1 2 , 3 1 9 8 8 C 4 4 0 02 1 . 6 8 8 7 5 9 8 6 0 01 2 , 2 9 7 6 0 8 4 5 0 02 1 . 8 0 9 1 4 8 1 4 0 O0 2 , 4 6 1 4 0 0 3 2 0 01 8.11158039D-01 1,10360~85C 01 7.~85259560-01 t . 0 8 6 4 1 8 5 2 D 01 1.03434658C 03

FCT~R 5,35892495 5,69172600 6.04335520 6.41448631 6.80572626 ].21758873 7,65046163 8.10456752 8,5799155~ 9,0762~362 q.59294932 10,12900809 10,68287766 11.25238845 11.83462087 12,42577358 13,02103126 13.6144~844 14,1~887811 14.76599130 15,30645475 15,81035161 16.26792381 16.67065426 17.01255~82 17.29136012 17.50905497 17.67157109 17.78754203 17.86669067 17.91838009 17.95066q80 17.96992506 17,98083022 17.98662879 17,98944440 t7,99059432 17.99085247 17.99064865 17,99020765 17,989639~5 17,98899373 17,98829051 17,98753615 17.9E673109 17.98587335 17.98495994 17.983~8735 17.$8295179 17,98184918

RADIAL EXPECTATION VALUES (BOHRUNIIS! II(R~R~R) llR R R*R R~R~R~R 0,0 1 7 , 6 4 9 0 6 0.085946 9,9~70%D-03 2,54596D-04 O,C 3,54596 0.4155972.051100-01 7.54978D-02 0,0 3,469~5 0,375841 1.757990-01 6°557100-02 1 , 2 5 0 4 6 0 02 3,44026 0.378257 1,779180-01 6.70373D-02 0,0 0,99190 1 , 4 1 5 2 2 7 2 ° 3 5 0 5 3 0 O0 9,791610 O0 C,0 0,81246 1 . 7 3 6 6 2 4 3 . 7 3 8 0 8 0 O0 3°05998D Ol 9,67771D 00 0,80522 1 , 7 5 1 5 0 2 3,80556D O0 3 . 1 7 9 8 8 0 01

1 , ~ 0 7 2 5 9 5 6 0 04

R POT*R 0,00035710 17.98067517 D,00038013 1 7 . 9 7 9 4 2 5 1 2 0.00040465 17,~7809409 0,00043074 17.97667685 0.000~5852 17,$7516777 0o000~8810 17.973560q0 0°00051957 17,97184987 0 , 0 0 0 5 5 3 0 8 17.970C2793 0,00058876 17,9~8087~5 0,00062673 17,96602195 0,00066715 17,96382204 0,00071017 17,9(14794C 0,00075598 17,95898472 0,00080~73 !7,95632811 D,00085663 17.q~349gC1 0,00091188 17.95048616 0,0~097069 17.94727758 0,00103330 17,94386049 0,00109994 17.94022127 6,00117088 17.93634542 0,00124639 17,93221746 0.00132678 17,927820~0 0.00141235 17.92313817 0.00150344 17,91815052 0,00160040 17.91283801 0,00170362 17.90717932 0,00181349 17.9¢115178 0,00193045 17.8947311~ 0 , 0 0 2 0 5 4 9 6 17,887891~6 0,002187%9 17.88060601 0.00232857 !7,8728446% 0.00247875 17.86457641 0 . 0 0 2 6 3 8 6 2 17°85576805 0,00280879 17.84638409 0 . 0 0 2 9 8 9 9 5 17,83638672 0,00318278 17.825~3568 0,00338805 17,81~38806 0,00560656 17,80229818 0,00383917 17.78941739 C,00408677 1 7 , 7 ~ 5 6 9 3 8 8 0,00435035 17.761C7254 0.00463092 1 7 . 7 4 5 4 9 4 ~ 4 C,00492959 17,72889813 0,00524752 t7,71121643 0,00558595 1 7 , 6 9 2 3 7 q 2 6 0~0594622 17.67231187 0,00632972 17,65093500 0 . 0 0 6 7 3 7 9 5 17.62816461 0.00717251 17°60391170 0,00763509 17.578082!3

R 0.00812752 0.Ce865170 0.00S20968 0,00980366 0,01043594 0,01110900 0,01162547 ~,~1258814 0.01340001 0,01~26423 C.01518420 0.016163~9 0,C1720595 0,01831564 0.01949690 0.0207543~ 0,02209288 0,02351775 C,02503451 0,02664910 0.02836782 0.03019738 0.0321~495 0,03421812 0,03642500 0.03877421 0,04127493 0,04393693 0.04677062 0.04~78707 0,0~2~9806 0.05641614 C.C6005467 0,06392786 0,06805085 0.07243976 0.07711172 C.C8208500 0,08737903 0,09301449 ~°0~901341 0,I0~39922 C.11219689 C.11943297 0,!2713573 0,13533528 0,1~406366 0,1~335497 0.163~4551 0.17377394

POT*R R POT*R 17.55057639 0,18498140 I0,88925819 17o52128948 0,1969|)68 10,60371665 17,49011073 0,20961139 i0,31299497 17°45692369 0.22313016 10,01756537 17.42160600 0 , 2 3 7 5 2 0 8 2 9.71809416 17.38402943 0°25283960 9.41544038 i7,34405978 0.26014635 9,11062485 17o30155698 0 , 2 8 6 5 0 4 8 0 8,80477721 17o25637521 0,30498277 8,49906424 17,20836308 0.32465247 8,19460712 17°15736388 0°34559075 7,89239791 17,10321595 0.36787944 7.59322027 17,04575315 0.39160563 7°29759174 Ib°984E0537 0.41686202 7,00572961 16.92019917 0,~37473t 6.71756111 16°85175856 0,47236655 6.~3277814 16,77930579 0.50283158 6.15095118 16,70266230 0.53526143 5,8?169968 1b.62164965 0°56978282 5,59490221 16,53609054 0,60653066 5,32091382 16.44580984 0.64564853 5°05067319 16,35063551 0,68728928 4.78558767 16.25039955 0,73161563 4°52705248 16.144S3867 0°77880078 4°27579694 16.034C9489 0,82902912 4°05145764 15,9177158C 0,88249690 3°79279519 15°79565453 0,93941306 3.55836769 15°66776942 I.00000000 3,32719117 15,53392321 1.06449446 3°09907365 i5,393 98210 I.13314845 2°87/~50970 15,24781431 1.2062~025 2,65500855 15.09528878 1.28402542 2 , # 4 1 8 2 7 6 0 14°93627378 1°36683794 2.23674589 14,77063614 !,45499141 2,04134223 14,59824134 !°54883030 1.85695901 14°41895498 1 , 6 4 8 7 2 1 2 7 1 . 6 8 4 5 9 8 2 8 14,2326463~ I.75505466 1,52488694 14.03919469 I,86824596 ~,37808927 15,83849794 Io98873747 1,24414508 13,6304848~ 2,11700002 1.12276057 13.41512874 2,25353~79 i,02802284 13.1924608~ 2°39887529 I°00000000 12,96258033 !8,86861576 1.00000000 12,72565545 12.48191249 12,23161002 iI.97500423 ii.71231541 11,44371108 Ii,16931723

23

POT*R

LU, CARLSON, MALIK, TUCKER, AND NESTOR

POIASSIUR NUCLEAR CHARGE= lq,O SHELL (ISl/2I (25112} (2P142) (2P312) (35142) (3P1/2} (3P3/2) I45112} TOTAL

¢ 2 2 2 4 2 2 4 1 19

R 0.00001222 0.00001301 0,00001385 0,00001474 0,00001569 0.00001670 0.00001778 G. 00001893 0.00002015 0.C0002145 0.00002283 0.00002430 0. CCC02587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0,00003764 0,00006007 0.00004265 0.00004540 0,00004833 0.00005144 0.00005476 0.00005829 0.00006205 0.00006606 0,C0007032 O. 00007485 0,00007968 0.00008~B2 0,00009029 0.00009611 O. 00010231 O, 0001~8~1 0.00011593 0.00012341 0,00013137 0,00013984 0,00014886 0.0001584-6 0. C0016868 0.00017956 0.00019114 O, 00¢20347 0.C0021659 0.00023056 0.00024543 0.00C26126

RADIUS= 3.5308 FERMI SURFACE THICKNESS=O.S666 FERMI

E~ERGY E]GENVALUES 8YCEERGS E L E C T R O ~VOLTS 2 , 6 3 3 7 1 9 7 4 0 02 3 , 5 8 3 2 5 4 7 2 0 C3 2 , 7 2 8 2 4 9 4 1 0 01 3 . 7 1 1 8 6 5 1 7 0 02 2 . 2 1 7 3 3 5 1 4 0 01 3 . 0 1 6 7 5 0 9 8 0 02 2 , 1 9 4 9 0 6 5 1 8 01 2 , 9 8 6 2 3 6 1 6 0 02 2 , ~ 7 7 6 4 3 5 6 0 O0 4 . 0 5 1 1 7 3 4 0 0 C1 1,74632876D O0 2 . 3 7 5 9 3 2 6 7 0 Ol 1,72430926D O0 2.345974480 01 3,105421130-01 4 . 2 2 5 0 1 8 6 1 0 O0 1,19785944C03

FET~R 4,46653232 4,74803721 5,04634678 5,36226717 5.6~659955 6.05012823 6.42360568 6,81773374 7,23314035 7,67035085 8.12975287 8.61155342 9.11572707 9,64195356 10o18954343 10,75735017 11.34366792 11,94611453 12.56150159 13.18569604 13.81348359 14,43845266 15.05293117 15.64802703 16.21384487 16,73996693 17.21627399 17,63410791 17.~8761591 18.27490733 18.49854602 18.66507153 18.78367014 18,86450236 18o91724854 18,95018891 18,96983718 18.98097654 18,98691482 18.98~816~2 18.99102551 18.9q132455 18,991.15745 18.99075,131 18.99021830 18,98960920 18.9889~56 18o98823106 18.98746930 18.98665754

RAOIAL EXPECTATION VALUES (BOHRUNITS} I/(R~R~R) IlR R RtR R~R*R~R 0.0 18.78409 0.080696 8 . 7 5 5 5 1 0 - 0 3 1 , 9 7 3 3 2 0 - 0 4

0,0 C,O 1,59998D 02 0.0 0,0 1.58306D O1 0.0

3,85740 3,79202 3.75571 1.13289 1,00616 0°99889 0.25873

0,382631 1.735080-0! 0,342248 1 , 4 5 1 5 1 0 - 0 1 0.34~683 1 . 4 7 0 8 2 0 - 0 1 1 , 2 3 2 7 0 2 1 . 7 5 6 6 5 0 O0 1,3612052,19392D O0 1 . 3 6 9 2 7 9 2.22012D O0 4.938611 2 . 8 2 1 5 5 0 O1

5.35339D-02 4.408680-02 4.517060-02 5 . 0 7 6 1 2 0 O0 8,713610 O0 8.92820D O0 1 , 3 3 3 8 8 0 03

|.62972371CC4

R POT~R 0,00027811 18.98579291 0.00029604 18.98687209 0,00031514 18,98389146 C,00033546 18,98284712 8,00035710 18.981~3492 0.00038013 18,980550'~* 0,00040465 18.979288~6 0,00043074 18,97794545 0,00045852 18,g7651455 0.0004.8810 18,97499056 0,00051957 18,9i336738 0,00055308 18,97163851 0.00058876 18.96979705 0,00062673 18,96783561 0,00066715 18,965~4632 0,00071017 18,96352080 0.00075598 18,96115009 0,00080473 18,958~2466 0.00085663 18,95593432 0,00091188 18,95306822 0,00097069 18,~5081477 0.00103330 18,94676162 0.00109994 18,94329558 0.00117088 18.93960259 C,00124639 18.93566762 0,00132678 18,93147466 0,00141235 18,g2700660 0,00150344 18.92224518 0.00160040 18.91717091 C.00170362 18.91176298 0.00181349 18.90599~18 0,00]93045 18,8~985578 0,00205496 18.89330745 0.00218749 18.88632715 0.00232857 18.87888599 0,00247875 18.87095311 0 .,00263862 18,86249557 0.00280879 18.8~347819 0.00298995 18.84386341 0.00318278 18,83361110 0.00338805 18.82267848 0,00360656 18.81101~6~ 0,00~83917 18.7~858605 0,00408677 18.78532543 0.00435035 18.77118226 0,00463092 18,75609727 0,00~2959 18.74000725 0,00524752 18°72284486 C.00558595 18.704~3834 0,00594622 18.685CI130

R POT~R 0.00632972 18.66418248 0.00679795 18.64196546 0,0C717251 18,61826846 0,00763509 18,59299405 0.00812752 18.56603897 C.00865170 18.53729386 0.0C920968 18.50664308 C.00980366 18,47396451 C.01043594 18.43912943 0.01110900 18,40200237 C.01182547 i8,36244104 C.01288814 18.32029634 0.01340001 18.27541237 0.01426423 18,22762654 0.01518420 18,17676976 0.01616349 18.12266668 0.01720595 18.06513608 0.01831564 18,00399125 0,01949690 17.93904056 0,02015434 17.87008803 0.02209288 17.79693407 0.02351775 17.71937619 0.02503451 17.63720980 0.02664910 17.55022905 0.02836782 17.45822764 0.03019738 17.36099955 0°02214495 17.25833978 0.03421812 17.15004488 0.03642500 17.03591334 C.03877421 16.91574589 0,04127493 16°78934553 0°04393693 16,65651746 C.04677062 16.51706898 C.04978707 16.37080943 C.052~9806 16.21755050 0,05641614 16.05710720 C,060C5467 15,88929979 0,06392786 15.71395756 0,06805085 15.53092459 0.07243976 15.34006854 0.07711172 15.14129267 0.08208500 16.93455111 C,08737903 14,71986686 0.09301449 14.49734997 0.09901341 1 4 . 2 6 7 2 1 2 6 5 0.10539922 i4,02977463 0.11219689 13,78545317 0.11943297 13.53473078 0.1~713573 13.27810205 0.13533528 13,01600728

24

R R POT*R 3.27887377 0.14406366 12,74877271 31.10908815 0.15335497 12.47657806 0.16324551 12,19946601 0,17377394 U,91739455 0,18498140 11,63031393 0.19691168 11.33824991 0.20961139 11.04136797 0,22313016 10.74001182 0,23752082 10.43470547 0°25283960 10.12612742 0.26914635 9.81505633 0.28650480 9.50230124 0.30498277 9.18862302 0.32465247 8.87465802 0.34559075 8.56086027 0.36787944 3.24746799 0.39160563 7.93452125 0.41686202 7.62192906 0,44374731 7.30961684 0.47236655 6,99773964 0.50283158 6,68696362 0,53526143 6.37874297 0,56978282 6.07545453 0.60653066 5,78016410 0.64564853 5.49582274 0.68728928 5°22411936 0,73161563 4,96468562 0.77880078 4.71535820 0.82902912 4.47326864 0.88249690 4.23597645 0.93941306 4.00207968 1.00000000 8.77130079 !.06~49446 3.54426955 1.13314845 3.32218046 !.20623025 3.10646940 1,28402542 2.89852021 1.36683794 2.69946934 1,45499141 2,51007288 1.54883030 2,33066q21 1.64872127 2.16120817 1.75505466 2.00134146 1.86824596 1.85056992 ~,98873747 1.70840238 2.11700002 1.57454281 2.25353479 1.44905323 2,39887529 1,33250015 2.55358946 1.22600190 2.71828183 1.13113056 2.8935959~ 1.04973125 3.08021685 1.00696339

POT~R 1,00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

CALCIUM NUCLEAR CHARGE= 20.0 SHELL (15112) (28112) (2Pl/2) (2P3/2) (3Sl/2) (3P1/2) (3P3/2) (4S1/2) TOTAL

C 2 2 2 4 2 2 4 2 20

R 0,00001222 0,00001301 0,C0001385 0,00001474 0.¢0001569 0,00001670 0°00001778 0,00001893 0°00002015 0,00002145 0,00002283 0°00002430 0,00002587 0,00002754 0,00002931 0,00003120 0,00003322 0,00003536 0.00003754 0,00004007 0,~0004265 0,0000~540 0,00004833 0,00005144 0,00005476 0°00005829 0,0000~205 0,00006606 0,00007032 0=00007485 0.00007968 0,CC.008482 0,00009029 0,¢0009611 0,00010231 0,00010891 0,00011593 0°00012341 0,00013137 0,0¢013~84 0.0001~886 C.00015846 0.00018858 0,00~17956 0, C0019114 0. C0020347 0,00021559 0.00023056 0,00024543 0.00026126

RADIUS= 3.5655 FERMI SURFACE THICKNESS=O.5666 FERMI

EhERGY E]GEEVALUES R¥[EEBGS ELECTEC~ VOLTS 2,951053430 02 4.01699~72~ 03 3,19~887020 01 4,341297528 02 2.639111830 01 3.590590820 02 2,61G609620 01 3 , 5 5 1 8 1 2 7 1 0 C2 3,9~844353D O0 5 . 3 1 7 5 5 4 6 8 0 O1 2 , 5 0 ~ 5 5 0 3 7 0 O0 3 , 4 0 2 0 7 3 7 9 ~ 01 2 , 4 6 9 2 8 6 5 0 0 00 3 , 3 5 9 5 3 8 3 6 0 01 4,012507400-01 5 , 4 5 9 1 3 6 7 0 0 O0 1.35394936D03

FCT#R 4,66810690 6,96243774 5,27436441 5,60473659 5,9.5440026 6,32418558 6,71489151 7,12726667 7,561~8545 8°01961861 8,50059720 9,00516~54 9,53334281 10,08482886 10,65895733 11,25458987 11,87001288 12,50281575 13,14075452 13,80660551 14,46801839 15,12738713 15,77677062 16,40691447 17,00744845 17,56735383 18,07578837 18,52328867 18,90320685 19.21300924 1~°454917~ 19,83551831 1~,76460332 19.85237651 1~,90984078 19,94575197 19,96718248 19,97933733 19,98582054 19,98899187 19,99031511 19.99065055 19.99047532 19.99003996 19.98946669 19,98881092 19.98809511 19.98732656 19.~8650603 19,~8563158

RADIAL EXPECTATION VALUES (BGHRUNITS) I/(R=RtR) 118 R RtR R*R~RtR 0,0 19.80914 0,076526 7,873420-03 I,594920-04 0.0 4.10677 0.359847 1.533320-01 4,162000-02 0,0 4.04514 0.320273 1,268860-01 3°346750-02 1 , 9 2 3 3 1 0 02 4,00230 0,322781 1.28740D-01 3 . 4 3 6 8 7 0 - 0 2 0,0 1,24461 1 . 1 2 6 2 1 3 1 . 4 6 1 8 5 0 O0 3 , 4 5 6 7 4 0 O0 0,0 1,12767 1 , 2 1 4 3 5 6 1 . 7 3 4 6 3 0 O0 5 . 2 5 9 8 0 0 00 2 , 1 2 4 0 9 0 01 1 , 1 1 8 ¢ 3 1 , 2 2 1 7 6 1 1 , 7 5 5 7 5 0 00 5 ° 3 8 9 3 2 ~ 00 0,0 0 , 3 3 0 7 9 3 , 9 6 9 5 9 7 1 , 8 3 3 8 3 0 01 5 . 7 7 0 2 1 8 02

1.84208872CC4

R POT*R 0`00027811 19,98470016 0,00029604 19,98370818 0,00031514 19,98285174 0,00033546 19,98152664 0°00035710 19,98032841 0°00038013 19,97905227 0 , 0 0 0 4 0 4 6 5 19o97769313 0,00043074 19,9]824558 0`00045852 19,97470383 0,00048810 19,97305172 0,00051957 19.~7131289 0 , 0 0 0 5 5 3 0 8 19o9~944~74 0°00058876 19,967~6540 0,00062673 19,~535171 0,00066715 19,96310018 0`00071017 19,95070177 0,00075598 19,95814582 0 ° 0 0 0 8 0 4 7 3 19,9~5425C3 0 , 0 0 0 8 5 6 6 3 19o952~2543 0,00091188 19,94943630 0,00097069 19,94614513 0`00103330 19,94263861 0`00109994 19,93890249 0,00117088 19,934921~0 0,00124639 19,93067074 0,00132678 19,92615960 0,00141235 19,9213427~ 0,00150344 19,916209~2 0,00160040 19,9!073865 0,00170362 19,904907~5 0.00181349 19,89869334 0.00193045 ]9.89206923 0,00205496 19,88500827 0,00218749 19,87748127 0,00232857 I9,85945707 0 ` 0 0 2 4 7 8 7 5 19o8~090236 0,00263852 19,85118181 0,00280879 19o84205685 0,00298995 19,83158757 C,00318278 19.82083040 0.00338805 19,808~3942 0,00360656 19,79626507 0`00383917 19,782~5481 0,00408677 19,76855252 0,00435035 19,7~32~834 0 `00463092 19,7~702843 0.00492959 19°71~67476 0,00524752 19.70116487 0,00558595 I9°68142159 C,00594622 19.66036252

R POT*R 0,00532972 19.63790127 0,00673795 19,6139442I C,00717251 1 9 . 5 8 8 3 9 3 1 8 0,00763509 19,56114381 C,00812752 1 9 . 5 3 2 0 8 5 5 5 0,00855170 19,50110149 0,00920968 19,46805809 0,00980366 19.43285510 0,01043594 19,39532539 0,01110900 19,35533489 0,01182547 19.31273250 0°01258814 19,26736017 0°01340001 19o21905295 0,¢142~423 19,16763918 0 , 0 1 5 1 8 4 2 0 19o11294062 0,01616349 19,05~77299 ~.01720595 18,99294618 0.01831564 18,92726484 0,01949690 18,85752894 0,02015434 18,78353447 0 ° 0 2 2 0 9 2 8 8 18o70507415 0°02351775 18,62193821 0,02503451 18,53301522 0,02664910 18,44079285 0.02836782 18.34235873 0,03019738 18,23840105 C,03214495 1 8 . 1 2 8 7 0 9 2 0 0,03421812 18,01307422 0.03~42500 17,89128905 0.03877421 17.76314870 0.04127493 17,62845020 0,0~3~3693 17.4869~255 0,04677062 17,33857675 0,04978707 17,18300618 0,052~9806 17,02008749 0 , 0 5 ( 4 1 6 1 4 18o84963269 0,C~CC5467 1 6 . 6 7 1 4 6 2 6 g 0,0~392786 16.48541314 0,06805085 ~6.29134287 0,07243976 16.08914575 0.07711172 15,87876565 0°082C8500 15.66021396 C,C8737903 15.43358775 0.C~301449 15.19908441 C,C~901341 14,$57~0788 0,]£~39922 14,70775891 0.I121~689 14.45180493 C.I1943297 14,18962816 0°1271~573 13.92166!77 0°12~33528 13.64823050

25

R POT*R R 0°14406366 ! 3 , 3 6 9 5 1 7 4 5 3,27887377 0°15335497 13,08557190 3,~9034296 0°16324551 1 2 . 7 9 6 3 5 7 5 2 3,71545074 0,!7377394 12o50182847 3,95507672 0°18498140 12.20200858 4,21015725 0 , 1 9 6 9 1 1 6 8 11°89705751 3 1 ° 1 0 9 0 8 8 1 5 0,29961t39 !1,58730618 0,22313016 11,27326201 0 , 2 3 7 5 2 0 8 2 10o95558025 0,25283960 10.63501161 0,25914635 10,31233115 0,28650480 9.98825944 0,30498277 9.66338977 0.32465247 9,33812949 0.34559075 9°01267918 0,36787944 8.68705396 0.39150553 8.36117541 0.41686202 8.03503400 0.44374731 7.70893300 0.47236655 7°38378589 0.50283158 7.05137569 0,53526143 6.74442003 0,56978282 6,43614269 0,60653066 6.13930735 0,64564853 5°85503410 0,58728928 5°58229602 0.73161563 5.31852015 0.77380078 5.06082150 0,82902912 4.80701723 0.88249690 4°55605198 0.93941306 4.30795736 I,o0000000 4,06354136 1°06449446 3.82405153 1,13314845 3.59082163 1,20623025 3,36504426 1,28402542 3,1475945! 1,36683794 2.93898925 1,45499141 2.73942848 1,54883030 2.54891822 1°64872127 2.36748~68 1 . 7 5 5 0 5 4 6 6 2.19537~80 1.8682~596 ~.03329329 1,98~73747 1.88250201 2.11700002 1.74473967 2.2535~&79 1.62179585 2.39887529 1.5147872! 2.55358946 1.42343758 2.71828189 1.3458a172 2.89359594 1.27896756 ~.08021685 1.2i950535

POT*R 1.16459445 1,11214589 1,06087847 1.01589984 1o00000000 1°00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

SCANDIUM NUCLEAR CHARGE= 21.0 SHELL (1Sll2) (2Sl/2 (2Pl/2 (2P3/2 (3Sl/2 (3P142 (3P3/2 (3D3/2) (4SI12) ?OTA£

2 2 2 4 2 2 4 1 2 21

R 0.00000377 0.00000614 0.00000654 0. CCC00696 0.00000741 O.OGCCC78g G. OOOCC8~O 0, C0000894 0. C000C952 0.00001013 0. CCC01078 0,00001148

8~CIUS= 3 . 7 2 9 8

FERMI SURFACE T~ICKNESS=O.5666 FERMI

E~E~GY EIGE~VALUES RVCEERGS ELECTRCE VOLIS 3.282392250 02 4,46579312~ 03 3.633152180 Ol 4.943012530 02 3.040627710 01 4.136865220 02 3,00485023~ Ol 4.08818888~ 02 4,477374410 00 6,091602210 01 2.911045490 O0 3,960564730 C1 2.870147590 O0 3.904921900 01 5.195559700-01 7.068714840 CO 4.34136904~-01 5,914726000 00 I,~2098802D

03

FCT~R 2.25529334 2.4C008307 2.53407400 2.71783133 2.89193089 3.07705995 3.27381775 3.48291566 3.70507815 3.94106037 4.19164911 4.45766014 0.00001222 4.73993590 0.00001301 5.03934182 0.~0001385 5.35676141 0.00001474 5.69308971 0.00001569 6,04922469 0.00001670 6.42605626 0.00001778 6.82445230 0.00001893 7.24524099 0.00002015 7.68918891 0.00002145 8.15697374 0.00002283 8.64915067 0.00002430 ~.16611120 0,00002587 9.70803293 0,00002754 I0,274818~4 0.80002931 I0,86602357 0,00003120 Ii.48~766~4 0.00003322 12.11762954 D.00003336 12.77453257 0.00003764 13.44859963 0.00004007 ~4.~3600290 0.00004265 14.83179967 0.00004540 15.52977162 0.00004833 16.22229108 0 . 0 0 0 0 5 1 4 4 16.90025620 0.00003476 17.35316193 0.00~05829 18.16940351 0.00006205 18.73692891 0.00006606 19.24433390 0 . 0 0 ~ 0 7 0 3 2 19.68237657 0.00007485 20.04564474 0.00007968 20.33382468 ~.00008482 20,55194431 0.0~09029 20.709327~0 0.00009611 20.81763591 0.~0010231 20.88879392 0. C~CIC891 20,93344384 C, 00011593 20.96017427 0,00~12341 20.97338597

2,069349840

(80HR UNITS) RADIAL EXPECIATION VALUES R R~R R~R~ReR I/{R*R~R) IIR 0.072753 7,115620-03 1.302060-04 C.O 20.83870 0.339545 1,364320-01 3.283310-02 C.O 4.358~8 C.300844 1.118020-01 2.585250-02 C.O 4,300~I 0.303432 1,135950-01 2.661490-02 2.28994~ 02 4.25020 1.051512 1,274370 O0 2.623910 O0 0,0 1,33701 1o124067 1.486180 O0 3.85314~ O0 0.0 1.22029 1.131664 1,50624D 00 3.958440 00 2.6~2850 O} 1.20986 1.35~172 3.22756D 00 2.945060 01 ].839410 00 0.86947 ~,706253 1,601890 01 4,445140 02 0,0 0°35513

C4

R POT~R 0,00013137 20,983542]i 0.00013984 20.98757598 0.00014886 20.989310~7 0.00015846 20.9898~886 C.00016868 2 0 . 9 8 9 6 9 6 3 1 0.00017956 20,98925525 0.00019114 20,98864876 0,00020347 20.987~4638 0,00021659 20,98717661 0,00023056 20,9e634903 0,00024543 20,98546~09 0,00026126 20.g8452294 0,0002781~ 20.98351934 0,00029604 20.98245048 0,00031514 20.98131212 0.00033546 20.98009915 C.00035710 20.97880853 0.00038013 20,~7743334 0,00040465 20,9~596867 0.00043074 20.9~440868 0.00045852 20.972~4714 0.00048810 29,970~7740 0,00051957 20,96909237 0,00053308 20,96708452 0.00058876 20.964~4577 0,00062673 20,962e6756 C.00066715 20.96024071 0.00071017 20,~57£5547 0.00075598 20.9~4~0143 C.00080473 20,93196746 0,00085663 23.94864174 0,0009~188 20.94531161 0.00097069 20.941~6358 0,00103330 20,93818328 0.00109994 20,93415535 0,00117088 20.92986340 0.00124639 20.92528994 0.00132678 20.92041633 0.00141235 20°91322262 0.00150344 20.90968757 0,00160040 20,903788~7 0,00170362 20.89750108 0,00181349 20,89079034 0.00~93045 20,88365620 C,30205496 20.87604158 0.00218749 20.86792~17 C.00232857 20.85927035 0.00247875 20.86004&19 0,00263862 20.84020736 0.00280879 20,82971892

R POT~R 0.00298995 20.81853515 0.00318278 20.806609A1 C.00338805 20.79389190 0.00360656 20,78032948 0.00383917 20,76586547 0.00408677 2 0 . 7 5 0 4 3 9 4 0 0.00435035 20.733~8680 0.00463092 20,71643896 0,C0492959 20.69772270 C,0C524752 20.67776006 0.00358595 20.65646810 C.00594622 20.63373865 C.00~32972 20,b0953797 0.00673795 20.58370658 0,00717251 20.55615895 C,CC763509 20,52678331 0.00812752 20.49546137 0,0C865170 20.46206814 C.00920968 20.42647176 0,00980366 ~0,38853332 0.01043594 20.34810682 0.01110900 20.30503901 C.01182547 20.25916950 0.01258814 2D,21033073 0.01380001 20.15834815 0.01426423 20.10304042 0.01518420 20,04421971 0.01616349 19.98169206 0.C1720595 19.91525789 0.01821564 19.84471248 C.01949690 19.76984672 0.02073434 19.69044771 0.02209288 19.60629958 0.02351775 19.51718426 0.~2303451 19.42288229 0.02664910 19,32317356 0,02836782 19,21783804 0.03019738 19.10665637 C,03214495 18.9894103~ C.03421812 18.8658832~ C,03~42500 18.73585982 G.03677421 18.59912678 C.041~7493 18,45547206 0,~4393693 18.30468568 C.04677062 18.14655939 C,0&~78707 17.98088800 C.05299806 17,80747~08 0.05641614 17,626116~6 0,060~5467 17.43664566 C.06~9278~ 17,23890203

26

R R POT*R 1.54883030 0.06805085 17.03276207 1.64872127 0.07243976 16.81814981 1.75505466 0.07711172 16.59505~01 1.86824596 0.08208500 16.36354382 i.98873747 0.08737903 16.12379402 2.11700002 0,09301449 15.87607175 2.25353479 0.09901341 15.62074935 2,39887529 0.10539922 ~5,35826650 2.55358946 0,11219689 15.08908398 2.71828183 0.11943297 14.81362116 2.89359594 0.12713573 i4.53219686 3,08021685 0.13533528 14.24499318 3,27887377 0.24406366 ]3.95205796 0.1533~497 12o65334885 3,49034276 3,71545074 0.16324551 13,34880428 3.95507672 0.17377394 13.03842335 4.21015726 0.18498140 12,72233151 31o10908815 0.19691168 !2.~0081931 0.20~6[139 12.07434974 0.22213016 !1.74333&0~ 0.23752082 !1.40908009 0.25283960 ii,07172418 0.26914635 10.73213451 0.28650480 I0.39093767 0.30498277 I0.04846680 0,32465247 9,70493828 0.34559075 9,36038523 0.36787944 9.01476973 0.39160563 8,66815879 0.41686202 8.32097|53 0.44374731 7.97426849 0.47226655 7.62998956 0.50283158 7,29093081 0.53526143 6.96025413 0.56978282 6.640&5724 0,60653066 6.33232887 0.64564853 6.03463500 0°68728928 5.74486400 0.73161563 5.4604126~ 0.77880078 5.17948588 0.82902912 4.90143602 0.88249690 4.82665289 0.93941506 4.35627275 ~.00000000 4.09179492 !,06449446 3.83&78380 !.133~&845 2.58659890 !.20623025 3.34826703 ~.28402542 3.12042520 1,36683794 3.9033705& 1.45499141 2.69720115

POTmR 2.50197591 2.31794555 2°14568155 1.98615790 1o84059566 1.71010793 1.59515625 1,49510051 1.408!3389 1.33165778 1.26290710 1.19943726 1.!3940909 1.08160499 1.02750532 1.00104271 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

TITANIUM NUCLEAR CHARGE= 22.0 SHELL (1SZl2} (2Sl/2) (2Pll2) (2P3/2) (351/2) (3P1/2) (3P312) (303/2) (45112) TOTAL

Q 2 2 2 4 2 2 4 2 2 22

R 0,000C0577 0°00000614 0,00000654 0.00000696 0, C0000741 0,00000789 0. CC000840 0,00000894 0.00000952 0.C0001013 0.0~001078 0.COC01148 0°C0001222 0.00001301 0°00001385 0.00001474 0.00001569 0oC0001870 0.00001778 0.00001893 0,00002015 0,00002145 0.00002283 0,00002430 0°00002587 0.000027~4 0,00002931 0.00003120 0.00003322 0,00003536 0.00003764 0.00004007 0.00004265 0,000C4540 0,00G04833 0.00005144 0.00005476 0,00~05829 0.~0006205 0.000066C6 0.00007032 0,00007485 0,0~607968 0.00008482 0,000~9029 0,0~G09611 0.00010231 0,00£IC891 0,0~011593 0.00C12341

~ACIUS= 3.8223 FERMI SURFACE THICKNESS=O,5666 FERMI

E~ERGY EIGENVALUES ELECTRC~ VOLTS ~YEEERGS 4,94054522C 03 3 . 6 3 1 3 3 8 6 9 D 02 5.574426190 02 4 . 0 ~ 7 2 4 6 0 ~ 0 01 4.712196630 02 3 , 4 6 3 5 0 0 7 2 0 O1 4,65182701~ 02 3 . 4 1 9 1 2 8 5 8 0 Ol 6,861522340 C1 5 , 0 ~ 3 2 7 1 6 2 6 O0 4.5~064306C Ol 3 , 3 1 5 3 5 7 3 0 0 O0 4.439582450 01 3 , 2 6 3 1 2 7 2 0 D O0 8,376799560 00 ~°157012020-01 6,301164500 O0 4.631404310-01 1 , 6 9 9 5 7 5 6 0 D 03

FCT*~ 2,31853493 2°46?41507 2.62576261 2.79416042 2=97322324 3.16359856 3.36596733 3.58104438 3°80957857 4°05235247 4°31018157 4.583912]4 4,87442195 5.18261088 5.50940225 5.85573354 6,222548~5 6.E1078821 7.02137411 7.45519437 7,91308076 8.39578239 8.90393278 9.43800952 9,99828477 10.58476530 11o19711992 11.83459249 12o49589854 13°17910366 13,881~82c~ 14,59936205 15.32794447 16,06113422 16,79137521 17,50954371 18,20495622 18°8~558738 19,47862347 20.03147799 20.51331088 20,91686584 21.24010205 21.48688194 21°66622162 21,79031404 21,87215790 21,92365021 21,954537C7 21,97214579

RACIAL EXPECTATION VALUES (BOHRUNITS) II(R~R~R) fIR R R~R R*R*R*R 0.0 21.87220 0.069325 6o460620-03 1,072970-04 0.0 4.61032 0,321390 1,221710-01 2,625170-02 C.O 4.55657 0,283628 9.925900-02 2.02924D-02 2.70066C 02 4.49797 0,286299 1.009990-01 2.09458C-02 0.0 I.42693 C,987717 1.12462C 00 2.043200 O0 0,0 1,30983 1,048729 1.29394D 00 2,919990 O0 3.197860 Ol 1,29757 I,056585 1 , 3 1 3 3 1 0 O0 3.00864D 00 2,43465D 00 0.96087 1,402227 2,595190 O0 1.869680 Ol 0,0 0,37574 3.507302 1.437470 Ol 3.612230 02

2 , 3 1 2 3 2 3 5 9 ~ 04

R POTSR 0.00013137 21,98161069 C.00013984 21,98631502 0,00014886 2!.98836454 0.00015846 21,98899870 0.00016868 21,98890615 0 . 0 0 0 1 7 9 5 6 21o98844973 0,00019114 21.98780486 0,00020347 21.~8705277 0,00021659 21.98622662 0,00023056 21,985337~6 0,00024543 21.98438814 0,00026126 21,98337588 0,00027811 21,98229757 0,00029604 21.98114910 0,00031514 21.97992503 0.00033546 21,97862320 0 . 0 0 0 3 5 7 1 0 21°97723572 0 . 0 0 0 3 8 0 1 3 21,975757~E 0,00040465 21.974184C1 0,00043074 21.9~2~0759 0 ~0045852 21,97072200 0,00048810 21,9~8820~8 C.00051957 2 1 . 9 6 6 7 9 4 2 2 0,00055308 21.96463629 0,00058876 21.962337~3 0,00062673 21,95988901 0,00066715 21,95728058 0.00071017 21.95450182 0,00075598 21.95154154 0,00080473 21,94838779 0,00085663 21°94502782 0,00091188 21°9~144803 C,00097069 21,93763390 0.00103330 21,93356~6 0.00109994 21.92923~69 0.00117088 21.92462546 0,00124639 21.91970845 0.00132678 21,91446858 0.00141235 21.90888442 0,00150344 21.902~3309 0,00160040 21,89659015 0.00170362 21,889829~3 0,00181349 21,88242340 0.00193045 21°8~494202 0,00205496 21.86615366 0,00218749 21.85802443 0,00232857 21o8~871815 0.00247875 21,83070~20 0,00263862 21.828217~3 0,00280879 21,81693752

R POT*R 0,00298995 21.80490978 0°00318278 21,79208395 G,00338805 21,7784C651 0,00360656 21.76382037 0.0C383917 2 1 . 7 4 8 2 6 4 6 4 0.00408677 21.73167437 0.00~35035 21.71398037 0,00463092 21.69510889 0.00492959 21,67498143 0.005~4752 21.65351443 0,00558595 21.63061901 0,005~4622 21.60620073 0,00632972 21,58015929 0,0C673795 21.55238831 0 , 0 0 7 1 7 2 5 1 21o52277502 0.00763509 21.49120009 0.00812752 21,45753735 G,00865170 2 1 , 4 2 1 6 5 3 6 3 C,CC920968 21,38340860 0,00980366 21.34265460 0,01043594 21.29923662 0,01110900 21.25299222 0.01182547 21,20375160 C.012~8814 21.15133768 0.01340001 21.0955663C 0.01~26423 21,03624645 0.01518420 20.97318064 0 . 0 1 6 1 6 8 4 9 20,90616535 0.01720595 20,83499151 0,01831564 20,75944513 0o019z~690 20.67930796 C,02075434 20.59435825 0,02209288 20,50437149 0,02351775 20.40912118 0°02503451 20.30837965 0,02664910 20,20101870 0,02836782 20,0895102~ 0,03019738 19.97092682 0,03214495 19.845~190 Co03~21812 19,71433014 C.0~642500 19.57586740 0,03877421 19.43033076 0,04127493 19.27749859 0.04393693 19,i1715084 ~,04677062 18.94906~83 0.~4~78707 18.7730420~ C.C~299806 18.58886!!9 0.05641614 18,39633335 0,06005467 16.19528&56 0°C~392786 17.98557~&6

27

R POT~R R 0 . 0 6 8 0 5 0 8 5 17o76709517 1.54883030 0.07243976 17.53981770 1 . 6 4 8 7 2 1 2 7 0.07711172 17,30377965 1 . 7 5 5 0 5 4 6 6 0.08208500 17.05911551 !.86824596 0,08737903 16,80606231 1o98373747 0.09301449 16.54495448 2.11700002 0,09901341 16.27620020 2 , 2 5 3 5 3 4 7 9 0,10539922 16.00023625 2 , 3 9 8 8 7 5 2 9 0,11219689 15,71746876 2 . 5 5 3 5 8 9 4 6 0.11943297 15,42821289 2,71828183 0.~2713573 15.13265281 2 . 8 9 3 5 9 5 9 4 0,13533528 t4,83083788 3.08021685 0°14406366 14.52271911 3 , 2 7 8 8 7 3 7 7 0°15335497 14.20821708 3 , 4 9 0 3 4 2 9 6 0.16324551 13,88729881 3.71545074 0,17377394 13.56004690 3°95507672 0.18498140 13,22670129 31.10908815 0.~9691168 12.88767243 0.20961139 12,54351984 0,22313016 12,19490641 0,23752082 11.84253211 0.25283960 11,48705930 0,26914635 11.12904314 0.28650480 10.76887641 0,30498277 10.40677360 0,32465247 10.04279841 0 , 3 4 5 5 9 0 7 5 9.67696528 0,36787944 9.30941008 0.39160563 8.94063815 0,~1686202 8.57180329 0.4437~731 8.20490973 0.47256655 7.84275788 0 . 5 0 2 8 3 1 5 8 7,48839731 0,53526143 7,14414344 0 . 5 6 9 7 8 2 8 2 6.81062089 6 , 6 0 6 5 3 0 6 6 6,48659638 0.64564853 6.16973636 0.68728928 5,85774074 0 . 7 3 1 6 1 5 6 3 5.54915823 0.77880078 5o2~36682~ 0,82902912 4,9~197622 0.882~9~0 ~o6~5~8291 0.939&1306 4,35594798 ~,00000000 4.07513926 i,C6&&9446 3.80461085 1.13714845 3.54553?92 1.20623025 3.298~551~ 1.28402542 3.06&~4777 1.36683794 2.84271448 [.45&991&l 2,6~378171

POTtR 2°43764843 2.25466716 2,08545690 1.93082355 1,79145567 1.66753795 1.55840741 1.46248034 1,37751979 1,30107151 1.23089868 1.16520448 1,10273954 1.04285523 1.00497561 1.00000000 !.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

VANADIUM NUCLEAR CHARGE= 23.0 SHELL (1SIl2) (2Sl/2) (2Pll2) (2P3/2} (3S1/2) (3Pl/2) (3P3/2) (3D3/2| (4S1/2) TOTAL

~ 2 2 2 4 2 2 % 3 2 23

R 0, C0000577 0,00000614 0, COCCC~54 0.00000696 0.00000741 0. CCG00789 0, C0000840 O, COCOC8g4 0,00000952 0,0C001013 0.00001078 0,00001148 0,00001222 0,00001301 0,00001385 0,00001474 0.00001569 0, C0001670 0,00001778 0,00001893 0,00002015 0,00002145 0,00002283 0,00002430 0,00002587 0,00002754 0,00002931 0°00003120 0,00003322 0,C0003536 0,~0003764 0,00004007 0°00004265 0°00004540 0.00004833 0,00005144 0.00005476 0,00005829 0,00006205 0,00006606 0.00007032 0°00007485 0.0C007968 0,00008482 0.000~9029 0.00009611 0,00010231 0.00010891 0.000115~3 0.00012341

RADIUS= 3,9108 FERMI SURFACE THICKNESS=O.5666 FERMI

E~ERGY EIGEk~ALUES RYCEERGS ELECTRC~ VOLTS 3 , 9 9 8 0 7 7 7 4 ~ 02 5 ° 4 3 9 5 0 4 7 1 0 C3 4 , 8 8 4 6 8 7 5 9 ~ 01 6 . 2 3 7 6 0 5 0 1 C 02 3 , 9 0 9 1 6 5 7 2 0 01 5 , 3 1 8 5 3 4 ~ 2 ~ 02 3 , 8 5 4 7 2 8 5 6 ~ 01 5 , 2 4 4 4 7 3 8 5 0 02 5.81633213~ O0 7 . 6 4 1 1 8 8 3 5 0 01 3 , 7 2 2 4 4 0 0 3 0 O0 5 , 0 6 4 4 9 1 3 4 0 01 3 , 6 5 6 9 0 8 1 0 0 00 4 , 9 7 5 3 3 3 1 8 0 C1 7,E4161266C-01 9 , 5 8 0 3 2 5 2 8 0 O0 4,876030010-01 6 , 6 3 3 9 8 5 1 0 C O0 1,89002310D03

FCT~R 2,38112466 2,53405180 2,6~670948 2,86969796 3°05365062 3.24923485 3.45715296 3,67814265 3.91297729 4.16246583 4°42745203 4,70881324 5,00745825 5,32432411 5,66037177 6,01658011 6.39393802 6.79343420 7,216~J-¢.05 7°66271306 8,13433593 8,63173058 9,15560593 9,70652220 10,28~84228 10,89067249 11,52379080 12,18356040 12,86882649 13.57779,~-26 14,30788660 15,05558138 15.81823102 16,58387217 17,35104232 18,10863569 18,84585484 19.55034852 20,208&6668 20,80716817 21,33352161 21.77863145 22,13859841 22.41587219 22°6188~185 22.76019065 22,8~377474 22.91282406 22,94831702 22.96858812

(80HR UNITSI RADIAL EXPECTATION VALUES R R~R R*R*R*R I/(R~R~R) I/R 0.0 2 2 , 9 0 9 7 0 0,066197 5,89071D-03 8.917570-05 0,305054 ].10022D-01 2,12374C-02 0,0 4.86352 0,268259 8.8708~D-02 1,61516~-02 C.O 4,81313 0,271015 9.040~30-02 1,671830-02 3,158C50 02 4°74565 ¢.0 1 . 5 1 5 2 7 0 , 9 3 2 1 4 4 1.001879 O0 1.62216D O0 0.984187 1o13998C 00 2.26783~ O0 0,0 1,39748 C,992335 1 , 1 5 8 8 6 0 O0 2 . 3 4 4 1 3 0 O0 ~.82499~ 01 1.58275 3 , 1 0 8 8 8 0 00 1.046e3 1 , 2 8 3 3 8 0 2 , 1 6 8 2 5 0 00 ~.295&00 O1 ¢,0 0,3¢~434 3 . 3 4 5 7 4 5 1 . 3 1 1 2 0 0 01 3 , 0 3 5 6 5 D 02

2,571~3313C04

R POT~R 0,00013137 22,97950945 0.00013984 22.984~6181 0,00014886 22,~8736432 0.00015846 22,98814198 0,00016868 22.98808761 0.00017956 22.98761665 0,00019114 22.98693314 0.00020347 2 2 . 9 ~ 6 1 3 0 0 8 0,00021659 22.98624583 0.00023056 22,98429371 0,00024543 22.98327626 0,00026126 22,~8219159 0,00027811 22,98103610 0,00029604 22.97980538 0,00031514 22,9784945g 0,00033546 22,97709851 0,00035710 22.97561157 0.00038013 22.97402783 0,000~0465 22,~7234098 0,00043074 22,97064425 0,00045852 22,968~3047 0,00048810 22,96669196 0,00051957 22,9~442055 0,00055308 22,96210753 0,00058876 22°9~964360 0,00062673 22,96701886 0,00066715 22,9~422274 0,00071017 22,96124396 0,00075598 22.94807051 0,00080473 22.~468~57 0~00085663 22.94LC8745 0,00091188 22,93724956 0.00097069 22,9~316035 0,00103330 22,92880318 0,00109994 22.92416033 0,00117088 22,91921290 0,00124639 22.g1394068 0,00132678 22°90832213 0,00141235 22,90233424 0,00150344 22,89595247 0,00160040 22°8~915060 0.00170362 22.88190064 0,00181349 22,81417274 0.00193045 22,86593499 0.00205496 22,85715334 0,C0218749 2 2 , 8 4 7 7 9 1 4 3 0 , 0 0 2 3 2 8 5 7 22,83781C47 0,00247875 22.82716~01 0,00263862 22,81582282 0,00280879 22.80372471

R POT*R 0.00298995 22,79082427 0,00318278 22.77706776 C,00338805 22,76239782 C,00380656 22,74675326 0 . 0 0 3 8 3 9 1 7 22,730G6887 0.00408677 22.71227511 G,CC435035 22,69329791 0,00463092 2 2 . 6 7 3 0 5 8 3 6 C,00492959 2 2 , 6 5 i 4 7 2 5 1 0°00524752 22.62845102 0,00558595 22.60389894 C,00594622 2 2 ° 5 7 7 7 1 5 4 5 0,00632972 22°54979351 0,00673795 22,52001969 0.00717251 22,48827387 0,00763509 22,45442900 0.00812752 22,41835093 0.CC865170 22°3798981~ 0,00920968 22,33892186 0,00980366 22,29526543 0,010~359~ 22,24876483 0,01110900 22.19924834 0,01182547 22,14653673 0,01258814 22,09044336 0,01340001 22,03077444 0,01426423 21,96732~31 0,01518420 2 1 . 8 9 9 9 0 0 8 7 0.01616349 21,82827602 0.01720595 21,75223627 0,01831564 21.67155832 0..019~9690 21~58~1484 0,02075434 21,49537515 0.02209288 21.39940601 0,02351775 21,29787237 0,02503451 21.19053805 0,02664910 21,07716642 0°02836782 20,95752086 0°03019738 2 0 , 8 3 1 3 6 5 2 0 0,03214495 20.69846387 0,03421812 20,55858211 0.03642500 20.41148588 0.03877~21 20,25694!99 C°04127493 20.09471831 C.04593693 19.92458451 C,04677062 1 9 . 7 4 6 3 1 3 5 2 0.04978707 19.55968444 0,06299806 19,36448705 0,05641614 19,16052893 0.08005467 ~8,94764535 0.0~392786 16.7257122~

28

R POT*R R 1,54883030 0.068050B5 18.49466231 1.64872127 0,07243976 18.25450188 !.75505466 0,07711172 18.00532732 1,86824596 0.08208500 17.74733461 1.98873747 0.08737903 17,48081788 2.11700002 0,0930~449 17,20614942 2,25353479 0,09901341 16.92373980 2,39887529 0,10539922 16.63398080 0.11219689 16,33718541 2,55358946 0,11943297 16.03354289 2,71828183 2,89359594 0,12713573 15.72310698 3,08021685 0.13533528 !5,40582482 3,27887377 0,14406366 15.08159771 0.15335497 14,75035831 3,4q034296 3.71545074 0,16324551 14.41213953 0 , 1 7 3 7 7 3 9 4 1 4 , 0 6 7 1 2 4 2 7 31,10908815 0,18498140 13,71566152 0.19691168 13,35825413 0,20961139 12.99551595 0,22313016 12.62811088 0,23752082 12,25668117 0,25283960 11.88177692 0.26914635 11.50380525 0,28650480 11.12300701 0.30498277 10,73949005 0,~2465247 10.35331940 0,34559075 9.96469054 0.36787944 9.57416465 8.39160563 9.18293377 0.41686202 8.79300802 0.~4374731 8.40712884 0,47236655 8°02824512 0.50283158 7,65856247 0,53526143 7.29869699 0.56978282 6.94753760 0.60653066 6.60299578 0,64564853 6,26305682 0o68728~2fl 5.92655185 0,73161563 5.59343209 0.77880078 5,26464451 0.82902912 4.94184248 0.88249690 4,62700186 0.9~941306 4.32211843 ].00000000 4,02892817 ].06449~46 3,74876713 1,13314845 3.48250151 1.20623025 3.23055967 1.28402542 2.99305618 1,36683794 2,76992394 ~.45499141 2.56111995

POT~R 2,36673023 2,1870657% 2.02257493 1,87365509 !.74033522 1.62200322 1.51729654 1,42425810 1,34066835 1.26438562 1.19361417 1,12698792 1,06361096 1,01345725 1.00000000

1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

CHRCMIUM NUCLEAR CHARGE= 2 4 , 0

8~CI~S= 3 , 9 3 9 5 FERMI SURFACE THICKNESS=O.5666 FERMI

SHELL Q (191/2) 2 (251/21 2 (2P1/2) 2 I2P3/2) 4 (391/2) 2 (3Pl/2I 2 (3P3/21% (3D3t2I 4 (305121 1 (4SII2I i

ENERGY EIGENVALUES RYCEERG5 ELECTRCM VOLTS 4o378780390 02 5 , 9 5 7 4 6 2 0 8 0 03 5, G51793840 O1 6o873117080 02 4 . 3 3 4 4 3 0 6 3 D O1 5,89712290C C2 4 ° 2 8 8 2 6 3 5 2 0 01 5,80710057C 02 5 , 8 2 0 0 3 3 9 1 0 O0 7,91833073~ Ol 3 , ~ 6 6 5 9 3 7 5 0 O0 5,,1245E379C C1 3 , 8 8 7 3 6 5 9 1 0 O0 5,01677194C C1 4,728898760-01 6.43380863C O0 4,65~055650-01 6°33878499C 00 4°387260010-01 5.96899886C O0

TOTAL

2.09258929003

24

R C, 00000577 0.00000614 0°00000654 0, CCC006~6 0,00000741 0°00000789 0°00CCC840 0,00000894 0,00000952 0,00001013 0,00001078 0°00001148 0°00001222 0,00001301 0,00001385 0,00001474 0,00001569 0,00001670 0,00001778 0.00001893 0.00002015 0.00002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00003120 0°00003322 0.00003536 0,00003764 0°00004007 0,00004265 0.0~C04540 0.CC004833 O, 00005144 0.00005476 0,00005829 0,00006205 0,00006606 0°CC007032 0.00007485 0,000C7968 0,00008482 0°00009029 0,00CC9811 0°00010231 0°CC010891 0.00CI1593 0,00012341

FCT~R 2.47046118 2,62913495 2.7g79C678 2°97739999 3,16827235 3,37121713 3°56696390 3,81627920 4°05996684 4,31886.776 4,59385~44 4,88585461 5,19579908 5°52466865 5,87346463 6,24320780 6°63493041 7,04966580 7°48843500 7,95222988 8,44190181 8.95858513 9°50276424 10,07513298 10°87609493 11,30579266 11.9d403424 12.65020448 13°36315896 14°10109839 14.86142179 15.64055806 16,43377827 17°23499579 18,036570c~ 18.82915138 19,60160466 20,34113396 21,03371001 21°664~7861 22.22176257 22°69408694 23,07728222 23,3~333227 23°59065704 23,74221617 23°84274067 23,90623016 23,94441524 23,96623243

RADIAL EXPECTATION VALUES (BOHRUNITSI II(R~R~8) fIR R RtR R~R~R~R CoO 2 3 , 9 5 1 9 0 0 , 0 6 3 3 3 0 5 . 3 9 1 4 6 C - 0 3 7°468260"-05 Q,O 5.11825 0,290255 9°957530-02 1,736150-'02 O,O 5.07154 0,254414 7°972750-02 I.301130-02 ~.666310 02 4,99402 0.257260 8°138560-02 1.350770-02 0°0 i,59143 C,889173 9.131590-01 Io358270 O0 0,0 I.46827 0,938740 1,040~3~ O0 1.915900 O0 4,41750~ 01 I°45C78 0,94761~ 1.060088 O0 1°990560 00 3,414640 O0 i.05339 1,336737 2°502630 00 2,201410 01 3,356240 OC I°0480Z 1,345358 2.539870 00 2,282110 01 0.0 0,3683~ 3.558864 1.493040 01 4,008660 02

2,84703051004

R POT*R 0.00013137 23.07799C27 C=00013984 2 3 , 9 8 3 6 6 2 3 9 C,00014886 2 3 . 9 8 6 4 5 1 8 2 0,00015846 23.98729233 0,00016868 23,98723733 0°00017956 23,98673409 0°00019114 23,98600225 0=00020347 23o96~14194 C,00021659 23,98419449 0,00023056 23,98317425 0.00024543 23.98208304 C,00026126 23°98092159 0,00027811 23,97968331 0,00029604 23.97836438 0,00031514 23,97695961 0,00033546 23,97546339 0,00035710 23°97386977 0,00038013 23,97217237 C°00040465 23,97036&~I 0.00043074 23.98843864 0,00045852 23,~8638737 C,00048810 23,9~420235 0,00051957 23.9~167484 0,00055308 23°95939547 0o00058876 2 3 . 9 5 8 7 5 4 2 8 0 , 0 0 0 6 2 6 7 3 23°95304£64 0,00066715 23.95094321 0,00071017 23.9~7749~1 0.00075598 23.9~34783 0°00080473 23.94072322 0,00085663 23.93686141 0°00091188 23,93274673 0 , 0 0 0 9 7 0 6 9 23°S2836249 0,,,00103330 2 3 . 9 2 3 6 9 0 8 6 0,00109994 23.91871281 C,00117088 2 3 , 9 ! 3 4 0 8 0 6 0,00124639 2 3 . 9 0 7 ~ 5 ~ 0,00132678 23,90173033 0,00141235 23.8~30955 0 . 0 0 1 5 0 3 4 4 23,888~6625 0.00160040 23,881172~3 0,00170362 23,87339775 0,30181349 23.865110~7 0°C0193045 23,85627629 0,00205496 2~.8~665866 0°00218749 23,83881862 0,00232857 23,82611~53 0,00247875 23,814701~6 0.00263862 23.80253350 C.00280879 23.78955864

R POT~R 0.CC298995 2 3 , 7 7 5 7 2 3 0 8 0.C0318278 23.76096951 0.0C338805 2 3 , 7 4 5 2 3 6 3 8 0°E0360656 23°72845817 0,00383917 23,71056505 0o00408677 23,69148258 0,00435035 23,67113150 0°00~63092 23,649%2744 0,00492959 23,62628062 0,00524752 23,60159560 0,C0558595 23.57527098 0,00594622 23°54719913 0,0C632972 23,51726590 0°00673795 23.48535039 0,00717251 23,45132467 C.0C763509 23,41505355 C°0C812752 23.3763944C C,CC865170 23.33519698 C,00920968 23°29130326 G,CC980366 2 3 , 2 4 4 5 4 7 4 3 C°01043594 2 3 . 1 9 4 7 5 5 7 6 C.01110900 2 3 . 1 4 1 7 4 8 7 5 0,01182547 23,08533116 C.01258814 2 3 , 0 2 5 3 1 2 2 0 0.013~0001 22,96148585 C.01426423 2 2 . 8 9 3 6 4 1 1 5 0°01518420 2 2 , 8 2 1 5 6 0 6 8 0 , 0 1 8 1 6 3 4 9 22,745C2105 C°01720595 22°66379352 C,01831564 2 2 . 5 7 7 6 4 4 6 6 0°01949690 22,48633706 0,02075434 22.38963003 C,02209288 2 2 , 2 8 7 2 8 0 4 1 0,02351775 22,1790~3|~ C°02~03451 22.06467220 0°C2664910 21,94392060 0,02836782 21°81654131 C°03019738 21,68228727 ~,0~214495 2i,540~1~53 C,03421812 21.39216735 Co03642500 2 1 . 2 3 5 ~ 0 8 1 6 0.03877421 21°07158779 C,04127493 20,89926!0! 0,0~393693 20,71858484 0°04677062 Z0°52932095 C.04978707 2 0 , 3 3 1 2 3 ~ 7 7 0,0~299806 20°12412679 0,0564181~ 19°90779165 0°0~005467 19.68208028 0,06392786 19,4~688985

29

R POT*R R 0.068~5085 19,20218576 !.54883030 0.07243976 18.94801768 1,64872127 0,07711172 18.68453151 1o75505466 0°08208500 18o41197041 I,86824596 0,08737903 18°13066038 1,98873747 0.09301449 17o84097519 2,11700002 0.09901341 17.54328395 2.25353479 0°10539922 ~7.23789085 2,39887529 0°11219689 16,92498592 2,55358945 0.11943297 16.60462447 2,71828183 0°12713573 16o2767453! 2°89359594 0.!3533528 15,94122514 3,08021685 0,14406366 15.59795102 3.27887377 0,15335497 15°24689397 31,10908815 0,16324551 14,88816163 0.17377394 14.52202544 0°18498140 14.14891~36 0.19891168 13.76937692 0 , 2 0 9 8 1 1 3 9 13.38403462 0.22~13016 12,99350421 0.23752082 12.59833586 0.25283960 ~2.19895671 0~26914635 1 1 . 7 9 5 6 5 0 3 6 0,28650480 11,38857593 0.30498277 10.97785717 0.32465247 10.56373359 0.34559075 !0°14678329 0,38787944 9.72816510 0°39160563 9°30978543 3.4168~202 8,89423189 0.443747~I 8.48428908 0o~7236655 8.08211767 0.50283158 7°68846762 0,53526143 7.30254994 0 . 5 6 9 7 8 2 8 2 8.92265818 0,60653066 6°5~714066 0 . 8 4 5 6 4 8 5 3 6,17513890 0.68728928 5.80688]48 0,73161563 5°~436198~ 0,77880078 5.08733]03 0.82902912 4.7~039085 0.88249690 4.~0521270 0.9394]306 ~,08399642 i°00000000 3.77851~2! 1°06A49446 3,&9002236 1°1~31&845 3.21923302 i°20623025 2°96&36155 1,28402542 2°73125017 1.36683794 2.51346279 1.45499141 2.31245511

POT~R 2.12763330 1o95845692 1.80440842 1.66497078 1o53952423 1,42727639 1.32720811 1,23809846 1.15861188 1o08741547 1.02659819 1o00055182 1.00000000 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

MANGANESE NUCLEAR CHARGE= 25,0

SHELL IIS1/2) 1281/2) 12Pll2) (2P342I (381/2| I3PI/23 I3P342| (30542)

{ 2 2 2 4 2 2 4 1

(303/23

4

(4Sll2)

2

TOTAL

25

R 0,00C005D9 0,00000542 0°00000577 0,00000614 0.00000654

0.000006~6

0, CC000741 0,00000789 0, C00C0840 0.000~0894 0.00CC0952 0,C0001013 0.00001078 0,00001148 0.00001222 0.00001301 0,00001385 0,00001474 0,0000156~ 0,00001670 0.00001778 0,00001893 0.00002015 0.00002145 0.00002283 0.000¢2430 0,00002587 0.00002754 0,00002931 0.Q0003~20 0.00003322 0=00003538 0.00003764 0.00004007 0,0D004285 0,0000~540 0.00004833 0.00005144 0.00005478 0,00005829 0.00000205 0.00006606 0,00007032 0.00007485 0,00007968 0.00008482 0=00009029 0,00009611 0, C0010231 0,00010891

RADIUS:4=0233 FERMI SURFACE ~HICKNESS=O,5668 FERMI

ENERGY EI~ENVALUES RYCSERGS E L E C T R O NVOLTS 4 . 7 8 5 4 1 1 4 8 0 02 6,51069588C C3 5o63332913D 01 7.66431328C 02 4 . 8 7 2 5 8 4 3 4 0 01 6 , 6 2 9 2 9 7 1 7 0 02 4 . 7 9 2 9 5 8 6 1 0 01 6 . 5 2 0 9 6 3 9 8 ~ 02 6=804475550 O0 9 . 2 5 7 6 9 3 1 2 ~ C1 4 . 5 6 3 2 7 5 0 2 0 O0 6 . 2 0 8 4 7 2 5 6 £ Ol 4.46426320D O0 6 , 0 7 3 7 6 4 0 1 0 01 9.175135180-01 1.24830'~570 01 8=688381470-01 1 , 1 8 1 8 0 8 2 6 0 O1 5.244924880-01 7 , 1 3 5 8 7 7 7 8 0 CC 2.30776316003

~TSR 2,23455231 2,37822355 2.53106902 2,69366149 2,86660678 3,05054506 3,24615212 3,45414050 3,61526044 3,91030060 4,16008852 4.42549064 4.70741182 5.00679424 5,32461547 5,66188553 6.01964270 6.38894778 6.80087636 7.22650884 7,67691747 8.15314987 8.65620836 9.18702393 g=74642402 10.33509270 10.95352171 11,60195066 12,28029427 12,98805454 13o72421520 14,48711623 15.27430615 16,08237110 18,90674171 17,74148320 18~579081~1 19.410255~ 20,22383660 21.00681572 21,74467261 22.42218928 23.02476660 23.5~068059 23,98323174 24,29266070 24,53641291 24,7C748070 24,82147292 24,8937~089

(BOHR UNITSI RADIAL EXPECTATION VALUES R R~R R*R~R~R lliR~R~R} I/R 0.060697 4.952650-03 6.301370-05 C,O 2~,99738 0 , 2 7 6 8 2 7 9 , 0 5 5 0 2 0 0 2 1 . 4 32880-02 0.0 5,37313 0 . 2 4 1 9 6 8 7=208640-02 1 = 0 6 0 2 3 0 - 0 2 0,0 5,32934 0=244903 7 , 3 6 9 1 0 0 - 0 2 1 , 1 0 4 0 4 0 - 0 2 4,22321D 02 5,24086 C,839156 8 , 1 2 4 2 0 ~ - 0 1 1 . 0 8 8 3 0 0 O0 0,0 1.68930 0 , 8 7 8 1 2 1 9 . 0 8 3 ~ 4 0 - 0 1 1 . 4 4 3 2 1 0 O0 0,0 1.56966 0 , 8 8 8 9 1 0 9.26513D-01 1=50226~ O0 5 , 2 8 5 3 ~ 0 01 1,54962 1 . 1 1 4 4 7 3 1 , 6 3 5 4 0 0 O0 7 , 4 0 3 5 2 ~ O0 4 . 6 4 7 3 2 0 O0 1.20345 t . 1 0 9 3 1 0 1,61931D O0 7 . 2 3 9 4 8 0 O0 4 , 7 2 6 9 3 0 OC 1.20873 3 . 0 8 5 0 9 5 1.11909D 01 2.24736D 02 C.O 0°42796

3,13978101004

R POT~R 0.00011593 24=93724004 0.00012341 24,g6216298 0,00013137 24=~7562502 0=00013984 24.98237608 0.00016886 24,98538382 0.00015846 24,98639842 0,00016868 24.98639422 0.00017956 24.98588201 0,00019114 24.98511285 0,00020347 24=98420130 0,00021659 24,98319483 0.00023056 24.S8211010 0.00024543 24.98095C57 0,00026126 24,g797142~ G,00027811 24.g7839720 0,00029604 24.~7699429 0,00031514 24=97550002 0,000335~H~ 24.~7390845 0.00035710 24.97221321 0,00038013 24=97040754 0,000~0465 24.96848420 0,00043074 24=96643548 0,00045852 24.96425318 0,00048810 24.96192854 0,90051957 24o~5945222 0,00055308 24,95681428 0,00058876 24,95400408 0,00062673 24=~5101032 0,00066715 24,$4782091 0.00071017 24,~4442299 0,00075598 24.94080282 0,00080473 24.93694574 0,00085663 24,92283612 0,00091188 24,92845729 0,00097069 24=92379148 0,00103330 24,91881~64 0=00109994 24,g13~2156 0.00117088 24,90787561 0,00124=639 24.90185872 0,00132678 24,89544625 0.00141235 24,88811192 0.00150344 24=881327~6 0,00160040 24,87356352 0,00170362 24,86526754 0,00181349 24.85646556 0=00193045 24,~4706117 0,00205496 24,83703545 0,00218749 24,82~34690 0,00232857 24,814~5119 0,00247875 24,80280102

R POT~R 0.00263862 24°78984591 0.00280879 24.77603199 0.00298995 24,7613018! 0,00318278 24.74559407 0.00338805 24,72884341 0,00360656 24.71098014 C.00383917 24,6gig3003 0,00408677 24.67161398 C,00435035 24.64994778 0,004~3092 24,62684184 0.0C492959 24.60220088 0.00524752 24,57582363 0.00558595 24.54790260 0°00594622 24=51802375 0.00632972 24°48616621 0,006737~5 24.45220207 0.00717251 24.41599609 0.007~3509 24.37740548 0.0C8|2752 24.33627975 0.00865170 24,29246051 0=00920968 24=24578141 0.00980366 24,19606805 0.01043594 2~,14313799 0.01110900 24,08680084 0.01182547 24,0268583~ 0.012~8814 23,96310486 0.01340001 23,8953271~ 0.01426423 23.82330543 0,01518420 23,74681326 0.01616349 23.66561852 0,01720595 23,57948384 0,01831564 23=48816732 0=01949690 2 3 , 3 9 1 4 2 3 2 7 0=02075434 2 3 , 2 8 9 0 0 2 9 1 0.02209288 23,18065505 0,02351775 23.06612678 0.02503451 22,94516400 0.02684~10 22,81751184 0,02836782 22.682914qg 0,03019738 22,54II1785 0=02214495 22,39186458 C.03421812 Z2.23489916 0.C3642500 22.069~6550 0,C3877421 21.89680794 0.04127493 21.71517226 0,043~3693 21.52480783 C,C4677062 21.32547115 0,C4~78707 21.11693158 ~,C~299806 20=89897954 0.05841614 20,67143776

30

R POT~R R 1.36683794 0,06005467 20,43417554 1=45499141 0,06392786 20=18712499 1,54883030 0.06805085 19.93029781 1,64872127 0.07243976 19.66379810 1.75505466 0,07711172 19.38782733 1.86824596 0.08208500 19,10267390 0.08737903 18.80868434 1.98873747 0,09301449 18,50621473 2.11700002 2,25353479 0.09901341 18.19557248 0.10539922 17.87696263 2,39887529 0.11219689 17,55045886 2,55358946 2°71828183 0.11943297 17.21601161 2.89359594 0,12713573 16,87349272 3=08021685 0,13533528 16=52276558 3,27887377 0.14406366 16ot6375755 3°6903429E 0,15335497 15,79652114 31.10908815 0,16324551 15.42126525 0.17377394 15.03835947 0.18498140 14,64830491 0.19691168 14.25168540 0=20961139 1 3 . 8 4 9 1 0 2 0 1 0.22313016 13,4~110618 0.23752082 13,02814609 0=25283960 1 2 . 6 1 0 5 3 6 5 3 0=26714635 12.18848052 0=28650480 11,76214107 0,30498277 11,33179498 0=32465247 10.89803773 O, 34559075 10,46202631 0.36787944 10.02564405 0=39160563 9,59144095 0.41686202 9.16219260 0,44374731 8.74009723 0,47236655 8.32603103 0.50283158 7.91936799 0.53526143 7,51857739 0.56978282 7.12214058 0.60653066 6.72929920 0,64564853 6.34035991 0,68728928 5.95662901 0.73161563 5.58014176 0.77880078 5.21329335 0°82902912 4.8~851100 0.88249690 4.51795443 0.93941306 4.19333795 1.00000000 3,88582~74 1.06449446 3,59603271 1.1331484~ 3.32411655 ]°20623025 3.06989879 1.28402542 2,83304520

POI*R 2.61320542 2.41013370 2.22370163 2.05382983 1,90031338 1.76261819 1.63973434 1.53016115 1,43205712 1,34346773 1o26256138 1=18778303 1.11793267 1.05215768 1.00750976 t=00000000 1,00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

IRON NUCLEAR CHARGE= 26,0 SHELL (1SI/2! (2SII2} (2P1/2) (2P3/2) (3SI/2) (3P1/2) (3P312! (303/2l (305/2) |4SI#2) TOTAL

~ 2 2 2 4 2 2 4 4 2 2 26

R O. OOOO050g 0,00000542 0,C00G0577 0,00000614 0.00000654 0.000006~6 0.00000741 0.00000789 0,00000840 0,00000894 0,00000952 0.00001013 O. OCO0107B 0.00001148 0.00001222 0,00001301 0o00001985 0.00001474 0.00001569 0°0000~670 0.00001778 0,00001893 0,00002015 0.G0002145 0,00002283 0.00002430 0.00002587 0.00002754 0~0000~9~I 0=0000]~0 0,00003322 0,0000~536 0,00003764 0.000040~7 0°~000~265 0°0000~540 0°00004833 0,00805144 0°00005476 0,00005829 0,00006205 0,~0006606 0,00007032 0.00007485 0°00007968 0,00008482 0,00009029 0,00009611 0.00010231 0, C0010891

RADIUS=4.0505 FERMI SURFACE THICKNESS=0.5666 FERMI

EkERGY E]GENV~LUES RYOEERGS ELECTRCk VOLTS ~.20621753D02 7,08321514~ 03 6 , 1 9 5 5 7 9 7 1 D O1 8,42927206~ 02 5°39134718D Ol 7o33508958~ 02 5 , 2 9 6 2 4 1 4 6 D 01 7,20569~990 02 7 , ~ 2 4 0 9 2 3 4 0 O0 I°01007004~ 02 5,000915540 00 6,80~89563~ 01 4 , 8 8 1 2 2 1 6 2 D 00 6,64104845~ Ol g,463217010-01 1,28749906~ 01 g,332355~60-01 1,269695030 O! 5,54770713D-01 7,547821990 00 2.53557670003

FET~B 2,31153199 2.46015843 2.61827671 2.78647969 2.96539446 3.15568376 3.35804728 3.57322262 3,80198738 4,04515787 4,30359164 4.57818655 4.86~88054 5.17965053 5.5085105~ 5,85750873 6,22772317 6.62025603 7.03622582 7.47675720 T,94296781 8.43595160 8°95675764 9.50636376 10.08564360 lC.6~532603 11.33594515 12°00777923 12°71077632 13=44446434 14.2078430~ 14.99925522 15°81623499 16,65533163 17.51190984 18,37993132 19°25173023 20,11780905 20.96670426 21°78500650 22°55766805 23,26877637 23.90297338 24,44756457 24,8~499932 25,24488764 25,50447608 25.b8705393 25.8~89103T 25,88620509

RADIAL EXPECTATION VALUES (BOHRUNITS) II(R~R*R| I/R R R*R R*R*R*R 0.0 26,04786 0,058266 4,56406~-03 5,351010-05 0,0 5,62989 0,264548 8,267680-02 1.192650-02 D.O 5,58899 0.230628 6.543270-02 8.721660-03 4,836350 02 5,48850 0.233654 6,702810-02 9.111310-03 O°O i.7755~ 0,799656 7,379~70-01 8,822830-0! 0.~ 1,65466 C, 839716 8.191990-01 1,175490 O0 6 , 1 2 7 2 7 ~ 01 I,63173 0°842844 8o37!200-01 1,228280 O0 5,685870 00 1,28709 ~.041772 I°429|20 O0 5°66205~ 00 5,579680 OC I°28082 1,047225 1.445140 00 5,807680 O0 O,O 0,44371 2,977471 1.044610 01 !.975440 02

3.44972~170C4

R POT*R 0,00011593 25.93283119 0,00012341 25,95953355 0,00013137 25.97396218 0,00013984 25°98120150 0,00014886 25.98443014 0,00015846 25.95552328 0,00016868 25.96552497 0,00017956 25,98498265 G,00019114 25,98416535 0,00020347 25,96319589 0.00021659 25.982!2516 0,00023056 25.580~7106 0,00024543 25,97973731 C,00026126 25.97842185 0,00027811 25,57702037 0.00029604 25,97552752 0.00031514 25.5739374~ 0.000335~6 25.97224376 0.00035710 25.97043~33 0.00038013 25.96851812 0,00040465 25°96647124 0.00043074 25,~6429088 0,00045852 25,~6196829 E.00048810 25°95949415 0,00051957 25.9~665852 0,00055308 25°95405C78 0.00058876 25°9~I05~64 0,00062673 25°~47673~2 0,00066715 25,9~447808 0 .00071017 25°~4066109 0.00075598 25,9~700742 0.00080473 25°93290146 0,00085863 25,92852655 0.00091188 25°92386494 0.00097069 25.91889766 0.00103330 25.91360446 0,00~09994 25,90756382 0,00117088 25,90195265 0.00124659 25,89554638 0°00132678 25,88871877 0,00~41235 25,88144161 0,00150344 25,8736856! 0,00160040 25,86541826 0,00170362 25.85660569 0,00181349 25.84721155 0,00193045 25,83719702 0,00205496 25,82652068 0,00218749 25.81513831 0,00232857 25°80300272 0,00247875 25.79006353

R POI*R 0.00263862 25.77626702 0.00280879 25.76155585 0°00298995 25,74566886 0.00318278 25,72914085 0,00338805 25,71130228 0.00350656 25.69227907 0,00383917 25.67199228 C.00408677 25,65035787 0.00435035 25,62728637 0,00463092 25.60268265 C°00492959 25,57644558 0,00524752 25,54846776 0.00558595 25.51863520 0°00594622 25.48682708 0,00632972 25.45291543 0.00873795 25,41676491 0.00717251 25,97823255 0.00763509 25,33716752 0°00812752 25,29341101 0°00865170 25°24679604 0,00920968 25°19714742 0,00980366 25,14~28168 0.01043594 25.08800714 0°01110900 25.02812400 0,01182547 24.96442453 0.01258814 24,89669333 C,01340001 24.82470770 0°01426423 24°7~823804 0,01518420 24,66704842 0.01616349 24.58089712 0°~1720595 24°48953730 0,0183156~ 24°39271766 0.01949690 24.2901831? 0,02075434 24,1816757~ 0,02209288 ~4.06693493 0,02951775 23°94569838 0,02503451 23o81770240 C.02664910 23.68268225 0.02836782 23,54037234 0°03019738 23°39050633 0,03214495 23,23261712 0.03421812 23,06703700 0,03(42500 22,89289792 0.03877421 22.71013241 0o04127493 22.5184752~ 0,0~393693 22.3176665~ 0.04677062 22,10745673 0o0~78707 21.88761384 C,0~299606 21,65753384 0.0564~614 21,41825375

31

R POT*R R 0.06005467 21.]6846742 1.36683794 0,06392786 20,90854196 1 . 4 5 4 9 9 1 4 1 0,06805085 20,63853236 !°54883030 0,07243976 20,35858872 I.64872127 0°07711172 20,06895151 1 . 7 5 5 0 5 4 6 6 0,08208500 19.76992821 !,86824596 0.08737903 19.46185131 I.98873747 0,09301449 [9.14502165 2,11700002 0.09~013~i !8,81965274 2°25953479 0. i0539922 18°48583295 2.39887529 0.I1219689 18.14352171 2,55358946 0.11943297 17.79258426 2.71828183 0.12713573 ~7.43285404 2.89359594 0.!3~33528 17.06420755 3,08021685 0,~4&06366 16.68662764 3.27887377 0,!5335497 16°30024698 3°49034296 0,16324551 15,90535805 31.10908815 0,17377394 15+50239668 0.18498140 15.09189759 0.19691168 !&.67443541 0,20961139 I%.25056006 0.22313016 13.82073900 0,23752082 13°38532764 0°25283960 12.94457404 0°26914635 12,49868882 0°28650480 12.04797201 0,30498277 11.59301268 0.32465247 11°1349]0~I 0,945~075 I0.67544324 0.36787944 ~0,21704309 0,39160563 9.76240752 0,41686202 9.31379588 0,44374731 8.87229121 0.47236655 8°4375857! 0°50283158 8.00844185 0°535261&3 7,58356425 0.56978282 7.16233357 0.60653066 6.74515910 0.64564853 6.33346592 0,68728928 5.9294266& C.7316!563 5.53563&51 0,77880078 5.15472450 0°82902912 4.78910028 0,88249690 4.4406969& 0°93941306 ~.11087657 1,00090000 3°80040519 I.06449446 3.50950&03 1.13314845 ~.23800084 !.2062~025 2.98545271 1.28402542 2.75135119

POT*R 2.53520363 2.33663669 2,15533527 1o99095709 I.84294540 1,71039306 1.59!97305 1,48600846 1,39064783 1.30405830 1,22460966 I.15095228 1,08208216 1,02276710 I°00006809 I.00000000 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

COBALT NUCLEAR CHARGE= 2 7 . 0 SHELL (1S1/2) (2Sl/2) (2P1/2) (2P312) I3Sll2) (3P1/2l (3P3/2) (303/2l (3D5/2) 6491/2) IOTAL

2 2 2 4 2 2 4 4 3 2 27

R 0.00000577 0.00000614 0,00000654 0,00000696 0,00000741 0, C0000789 0,00000840 0,60C00894 0,00000952 0,00001013 0,00001078

R~DIUS= 4 , 1 3 0 1 FERNI

SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGEfWALUES RY£SERGS ELECTRCN VOLTS 5 , 6 4 5 2 3 5 9 1 0 02 7 , 6 8 0 5 1 2 8 2 0 03 6.783666350 Ol 9 , 2 2 9 3 8 1 5 8 0 C2 5 , 9 3 5 3 5 5 3 8 0 01 8 , 0 7 5 2 2 9 0 6 0 02 5 , 8 2 2 5 9 7 7 5 0 O1 7 , 9 2 1 8 1 8 9 1 0 02 8.063142890 O0 1 , 0 9 7 0 1 4 7 8 0 02 5,452C75650 00 7.41771248C C1 5.308720290 O0 7.222673210 01 1.022013740 O0 h 3 9 0 4 8 0 3 5 0 01 1.005676450 00 1,368252980 O1 5,759804070-01 7 ° 8 3 6 3 8 6 2 3 ~ 00 2°776512760

03

FCT%R 2=67711391 2,849120~h5 3°03208708 3,22669135 3,43365093 3,65372236 3,88770263 4.13643015 4.40078528 4,68169058 4,98011056 0.00001148 5,297050.71 0,00001222 5,63355581 0.00001301 5,99070720 0, C0001385 6,36961879 0.00001676 6,77143152 0,00001569 7,19750592 0,00001670 7,648~1223 0,00001778 8,12591773 0,00001893 8,63097041 0,00002015 9,16467842 0,00002145 9,72808418 0,00002283 10o32213222 0,00002~30 10,94762928 0°00002587 11,60519517 0.00002754 12.29520257 0.00002931 13,01770363 0.00003120 13.77234097 0,00003322 14,55824040 O, 00003536 1 5 , 3 7 3 8 8 2 6 3 0,0000376% 1 6 , 2 1 6 9 5 1 3 0 0.00004007 17o08415558 0, C0004265 1 7 , 9 7 1 0 2 5 7 2 0, C0004540 1 8 , 8 7 1 6 8 8 9 2 0.00004833 19.77862872 0,00005144 20,68245702 0,00005476 21,57173822 0,00005829 22,43294427 0,00006205 23,250667~8 0.000066C6 24.00827093 0, C0007032 2 4 , 6 8 9 1 9 4 2 5 C. 00007485 25.27902178 0.00C07968 25.76812461 0. C0008482 26°15410374 0.00009029 26.442839~6 0.00009611 26.64729837 0. C0010231 26,78445340 0, CC010891 26.87176205 0,00011593 26°92455825 0 , 0 0 0 1 2 3 4 1 26.95485219

3.777528910

RADIAL EXPECTATION VALUES (BOHRUNITS) 1/(RtR*R) 1/R R R*R RtR*R*R 0,0 27,10299 0,056015 4.218590-03 4,571640-05 0.0 5.88751 0.253282 7.577250-02 1.000410-'02 0.0 5,84978 0,220277 5.966280-02 7,238110-03 5 , 5 0 6 7 6 0 02 5,73618 0,223397 6,123220-02 7.586900-03 0,0 1,86149 0.763841 6 . 7 3 5 3 3 0 - 0 1 7°356910--01 0.0 1.73974 0.793760 7,428410-01 9,68197D-01 7.049080 01 1.71323 0 , 8 0 3 2 3 6 7.606350-01 1,015750 O0 6.752230 O0 1.36412 0.983395 1,275000 O0 4.534160 O0 6.613060 00 I,356~2 0.989166 1.29~080 O0 4,666220 O0 C,O 0 , 4 5 8 ~ 0 2 , 8 7 9 3 8 9 9.786230 00 1 , 7 4 6 2 8 D 02

04

R POT=R 0,00013137 26,97125618 0,00013984 26,97951643 0,00014886 26.98323255 0,00015846 26,98453022 G,000.16868 2 6 , 9 8 4 5 9 3 6 3 0,00017956 26,98404392 0,00019114 26.98318653 0,00020347 26.98216103 0,00021659 26,98102546 0,00023056 26,97980043 0,00024543 26,97849047 0.00026126 26,97709364 0,00027811 26,97580539 0~0029604 26,97402008 0,00031514 26,972331~6 0,00033546 26,97053279 0,00035710 26,96861687 0,00038013 26,96657603 0,00040465 26,~8440209 0,00043074 26,96208633 0,00045852 26,959619~6 0,00048810 26,95699154 0,00051957 26,95419203 0,00055308 26,9~120963 0,00058878 26,94803234 0.00062673 26°94464733 C.00066715 2 6 . 9 4 1 0 4 0 ~ 3 0.00071017 26.93719~55 0,00075598 26,9~310483 C ,00080473 2 6 , 9 2 8 1 4 2 5 9 0,00085663 26.92409472 0,00091188 26,91914212 0,00097069 26,91386~64 0,00103330 26,90824078 0.00109994 2 6 . 9 0 2 2 4 7 5 8 0,00117088 2 6 , 8 ~ 5 8 6 0 5 5 0,00124639 26,88905355 0,00132678 26,88179869 0 , 0 0 1 4 1 2 3 5 26,8~4C6619 0.00150344 26.86582426 0 , 0 0 1 6 0 0 4 0 28°857038~8 0.00170362 26.84767414 0.00181349 26,83769110 0.00193045 26°82704859 0,00205496 26.81570258 0,00218749 26.80360609 0.00232857 26.79070897 0,00247875 26,77695771 0.00263862 26.76229~21 0,00280879 26,7~686059

R POT~R 0.00298995 26,72998891 0,00318278 26.71221092 0,00338805 26,69325285 0,00360656 26,67303606 0,00383917 26,65147684 0,00408677 26.62848604 0.00435035 26,60396887 0°00463092 26,57782451 0,00492959 26,54994587 0,00524752 26.52021927 C,00558595 2 6 , 4 8 8 5 2 4 1 4 0,CC594622 2 6 , 4 5 4 7 3 2 7 3 0,00632972 26°41870985 0,00673795 26.38031263 0,00717251 26,33939025 0.0C763509 2 6 , 2 9 5 7 8 3 7 4 0,00812752 26,24932589 0,00865170 26,19984103 0,00920968 26.14714506 0.00980366 26.09104539 0,01043594 26,03134103 0,01110900 25,96782273 0.011825~7 25,90027321 0,01258814 25,82846743 C.01340001 2 5 . 7 5 2 1 7 3 0 4 C.O 1426423 2 5 . 6 7 1 1 5 0 7 7 0°01518420 25.58515505 0.01616349 25.493~3454 0,01720595 25,39723287 0°0 1831564 2 5 . 2 9 4 7 8 9 2 3 0.01949690 2 5 , 1 8 6 3 3 9 1 1 0,02075~34 25,07161492 C,02209288 2 4 . 9 5 0 3 4 6 5 4 0,02351775 24.82226188 0,02~03451 24.68708715 0,02664910 24,54454717 0,02836782 24,39436542 0,03019738 24,23626411 0.02214495 24.0699642~ 0.03421812 2 3 . 8 9 5 1 8 5 6 8 0.03602500 23.71164813 0.C~877421 23.51907220 0.04127493 2 3 . 3 1 7 1 8 2 0 8 0.04~93693 23,10570978 0.04677062 22.8844015~ C°04~78707 22.653G2724 0.05299806 22.4i139208 ~.C~E41614 22.15935179 0,~6005467 21.89682887 0 ° 0 6 3 9 2 7 8 6 21.62382777

32

R POT~R R 0.06805085 21.34044535 1 . 5 4 8 8 3 0 3 0 0,07243976 21o04687005 1.64872127 0.07711172 20.74336572 1.75505466 0°08208500 20.43023536 1.86824596 0,08737903 20.10776930 1.98873747 0,09301449 19,77618747 2,11700002 0°09901341 19.43559472 2.25353479 0.10539922 19.08596499 2,39887529 0.11219689 18.72716310 2,55358946 0 . 1 1 9 4 3 2 9 7 18o35900018 2,71828183 0,12713573 17.98130440 2,89359594 0,13533528 17,59399135 3.08021885 0,14406366 17°19711264 3,27887377 0,15335497 16.79087978 31,10908815 0,16324551 16.37565437 0,17377394 15,95191502 0. I8~98140 15,52020262 0,19691168 15.081058~4 0,20961139 14,63496768 0,22313016 14,18231975 0,23752082 15,72341093 0,25283960 13,25849097 0.26914635 12,78788525 0,28650480 12,31215654 0,30498277 11.83234012 0,32465247 11.35009392 0,34559075 10,86771100 0.36787944 10.38781823 0,39150563 9.91273500 0°4]686202 9 . 4 4 3 7 8 ~74 0,44374731 8.98100556 0,47236655 8,52346552 0,50283158 8.07008095 0,53526143 7.62034436 0.56978282 7.17473167 0.60653066 6°73473166 0.64564853 6,30264213 0,68728928 5,88121111 0.73161563 5.47330408 0,77880078 5.08155974 0.82902912 4.7081737~ 0.88249690 4.35473862 0.93941306 4.02220|43 1.00000000 3.71091490 1.06449446 3.42072525 1.13314845 3.15116050 1.20623025 2°90155249 1°28402542 2.67123015 1,36683794 2.45956328 1,45499141 2,26602625

POT=R 2.09009934 1.93117311 1.78838698 1o66055174 1.54614840 1.44343640 1.35062540 1,26802744 ~.18819313 1,11595029 1.04850743 1°00588137 1.00000000 I,00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

NI~ KEL NUCLEAR CHARGE= 2 8 ° 0 RA~IUS= 4,1816 FERMI SURFACE THICKNESS=O,5666 FERMI SHELL (1Sl12) (2S1/2| (2Pl/2| (2P3/2| |351/2) (3Pll2) (3P3/2} (3D3/2I (3D5/2) (4S1/2) TOTAL

~ 2 2 2 4 2 2 4 4 4 2 28

R 0,00001148 0.00001222 0.00C01301 0.00001385 0.00C01474 0.00001569 0.00001670 0.00001778 0.00C01893 0.00002015 0.00002145 0.¢0002283 0.00002430 0. O0002587 0. CG¢¢2754 0.00002931 0.C0003120 0.00003322 0.00005536

0.00003764 0.0000~007 0,00004265 0.000~4540 0.00004833 0,00005144 0°00005476 0°00005829 0.00006205 0.000066C6 a.00007032 0.00007485 0.00007968 0.00008482 0.00009029 0.00009611 0.00010231 0oC001¢891 0.00011593 0,00012341 0.00013137 0,00013984 0.006148@6 0.00015848 0,00016868 0oC0017956 0,00019114 0. C~2034~ 0°00021659 0°~0023056 0.00024543

EkERGY EIGENVALUES BY£EERGS ELECTRCN VOLTS 6o10254554B02 8 . 3 0 2 6 9 2 2 8 ~ 03 7 . 3 9 7 8 6 4 5 5 0 Ol I.00650167B 03 6.50465125D 01 8 . 8 5 0 0 4 5 2 7 0 02 6 ° 3 7 2 0 5 8 2 8 0 01 8 ° 6 6 9 3 7 6 4 6 ~ 02 @.72215651D 00 1 . 1 8 6 6 7 5 5 6 0 02 5 , 9 1 7 1 3 8 2 6 0 O0 8o05044412~ 01 5 . ] 4 6 8 5 2 5 9 0 O0 7 . 8 1 8 7 6 5 3 6 0 01 1 . ~ 9 5 5 1 9 8 5 ~ 00 I,49048722~ 01 1,C75390168 O0 1 . 4 6 3 1 0 0 5 8 ~ O1 8.101858080 O0 5.~54927920-01 3 . 0 3 0 8 2 8 6 4 0 03

FOT~R 5,43951478 5.78519179 ~.15210323 6.54140024 6.95426321 7.39189448 7.85550859 8.34~31966 8.86552520 9.41428562 9°99369847 10.60416623 11.24835649 11.92515270 12.63559388 13.37980093 14.15748716 14.96785032 15.8C944313 16°68001946 17o57635395 18.494G3408 19.42722703 20.36843007 21o30822429 22.23507210 23.13223189 23.99291306 24.79085574 25.51156185 26.1393~54 26°66307045 27.07888937 27.39169310 27.61423320 27.76404947 27°85965620 27°91756828 27°95083896 27.96887700 27°97797763 27.982C9010 27°98354827 27°98365279 27.983086~5 27.982183~1 27,98109924 27.97989656 27°97859849 27.97721020

RAOIAL EXPECTATION VALUES (BOHRUNITS) II(R~R~R| I/R R R~R R*R*RtR 0.0 28.16299 0.053925 3.91010~-03 3.92776~-05 C.O 6.14666 0.2429096,968410-02 8,450960-03 C.O 6.11181 ~°210788 5 . 4 6 1 1 7 0 - 0 2 6 , 0 5 4 9 6 0 - 0 3 6 . 2 3 7 2 5 0 02 5.98597 0.214002 5°61577~-02 6 . 3 6 8 9 4 ~ - 0 3 C.O 1.94728 0.731184 6°173500-01 6.187040-'01 C.O 1.82443 0 . 7 5 7 5 7 3 E. 769530-01 8 . 0 5 3 1 2 ~ - 0 1 8°054720 01 1.79421 0.767404 6.94598D-01 8.484470-01 7.93286000 I.44021 0.9320201.14680C O0 3°69217D 00 7 . 7 5 3 2 5 0 O0 1.43156 0 . 9 3 8 1 1 6 1o162970 00 3 . 8 1 3 1 0 0 O0 0.0 0.47370 2.7909209.212630 00 1.560050 02

4 . 1 2 3 5 3 3 2 8 0 C4

R POT*R 0,00026126 27°97572974 0.00027811 27.97415233 0.00029604 27.97247200 0.00031514 27.97068212 0.00033546 27.9687?554 0.00035710 27.966744~4 0.00038013 27.9(458126 C.00040465 2 7 ° 9 6 2 2 7 6 7 3 0.00043074 27.95982180 0~00045852 2 7 . 9 5 7 2 0 6 6 1 0.00048810 27.954~2063 0.00051957 27.95145264 0.00055308 27.94829070 0.00058876 27.94492204 0.00062673 27.94133306 0.00066715 27.93750922 0.00071017 27.93343513 0.00075598 27.92909421 0.00080473 27.92446886 0.00085663 27.91954030 0.00091188 27.91428848 0,00097069 27.90869201 0.00103330 27.g0272808 C.00109994 27.89637233 0.00117088 27.899~876 0.00124639 27.88237964 0 . 0 0 1 3 2 6 7 8 27°8~468536 0.00141235 27.8~648433 0.00150344 27°85774282 0.00160040 27°8~8~2484 0 . 0 0 1 7 0 3 6 2 27°8~8491~7 0.00181349 27.82790320 0.00193045 27.81661478 0.00205496 27°80457999 0.00218749 27.79174899 0.00232857 27.77806861 0.00247875 27.76348210 0.00263862 27.74792894 0,00280879 27,73134458 0.00298995 27.71326020 0°00318278 27.69480245 Q,00338805 27,67469315 0,00360656 27,~$324906 0.00383917 27°63038124 0°00408677 27,805~9~27 0,00435035 27,57999297 0.00463092 27°55226503 0 ~0492959 27,52269929 0,00524752 27.49117566 0 . 0 0 5 5 8 5 9 5 27°45756686

R POI*R 0.00594622 27.42173812 0.00232972 27.38354691 0.0C673795 2 7 . 3 4 2 8 4 2 7 1 0.00717251 27.29946674 0.007E3509 2 7 . 2 5 3 2 5 t 8 2 0.0C812752 2 7 . 2 0 4 0 2 2 2 0 0.00865170 27.15159349 0.00920968 27.09577258 C.C0980366 27,0363577C 0.01043594 26.97313851 0°01110900 26.90589627 0o01192547 2 6 ° 8 3 4 4 0 4 1 0 0.01258814 26.75842732 0.01340001 26.677?2385 0 . 0 1 ~ 2 ~ 4 2 3 26.592C4476 0.01518420 26.50113475 0 . 0 1 6 1 6 3 4 9 26o40473284 0.C]720595 26.30257299 C.01831564 2 6 . 1 9 4 3 8 4 7 5 G.01949690 2 6 . 0 7 9 8 9 3 9 2 C.02075434 2 5 . 9 5 8 9 2 3 1 0 0.02209288 25.83089225 0.02351775 25°69591900 C.02503451 2 5 . 5 5 3 3 1 9 0 0 0.02664910 25.40310597 0.02836782 25°24489184 0~0~019738 2 5 . 0 7 8 3 8 6 6 8 0.02214495 24.90329890 0.03421812 24.71933566 0.03~42500 24.52620397 0.03877421 24°32361275 0.04127493 24.11127638 0.04393693 23.88892025 0.04677062 23.65628889 C°04978707 2 3 . 4 1 3 1 5 6 9 5 0 . 0 ~ 2 9 9 8 0 6 23°15934294 0.05241614 22.89472521 0.06005467 22.61925756 C.06392786 22,33298192 C.06805085 22°03603183 ~.07243976 2 1 , 7 2 8 6 2 2 4 8 0,07711172 21.41102126 0.0220~500 21,08350245 0.C27~7903 20.74628862 0°09301449 20.3995C135 C°09901341 20,04313325 0,10539922 19,67705666 0.11219689 19,~010680~ 0.1]~297 18,91~95450 0.]~713573 [email protected]

33

R POT*8 R POT*R 0.13533528 18.11187483 3 . 0 8 0 2 1 6 8 5 1.00003784 0.14406366 17.69500~16 3.27887377 1o00000000 0.15335497 t7.26823523 20.08553692 1.00000000 0.16324551 16.83198111 0.17377394 16.38673964 0.18498140 15.93303556 0.19691168 15.47136351 0 ° 2 0 9 6 1 1 3 9 15o00214383 0.22313016 14.52571510 0.23752082 14.04236638 0.25283960 13.55243904 0.26914635 !3.05647875 0.28650480 12.55543720 0.30498277 12.05084392 0.32~65247 11.54484597 0.34529075 11.03998165 0.36787944 10.53863310 0.39160563 10.04236869 0.41686202 9.55156875 0.44374731 9.06564524 0.~7236655 8.58372272 0 , 5 0 2 8 3 1 5 8 8.10538691 0°53526143 7.6~114192 0.56978282 7.16250834 0 , 6 0 6 5 3 0 6 6 6.70186237 0.64564853 6.25209759 0.68728928 5.8t628875 0.73161563 5.39733005 0.77880078 4.99769430 0°82902912 4.6!924149 0.88249690 4.26315043 0.93941506 3.92994031 1.00000000 3.61954882 1o06449446 3.33!50076 1.13314845 3.06503810 1.20623025 2.8t932473 1.28402542 2.59351278 1.36683794 2.38686312 I,454991~I 2.19865985 1.5~88~030 2.02819095 I,64B72127 1,87458949 1 , 7 5 2 0 5 4 6 6 1,73675163 1,86524596 1,61328521 Z.98873747 Z.50256468 2 . 1 1 7 0 0 0 0 2 1,40285252 2 . 2 5 3 5 3 4 7 9 1,3~243847 2 , 3 9 8 8 7 5 2 9 1,229~7906 2,55358946 1.15356030 2,71828183 %.08276206 2.89~59594 1.02250826

LU, CARLSON, MALIK, TUCKER, AND NESTOR

COPPER NUCLEAR CHARGE= 2 9 . 0 SHELL (1Sl/2) (29112! (2PI/2) 12P312! (391/2) (3Pl/2) (3P3/2) (3D3/2) (30512) (491/2) TOTAL

Q 2 2 Z 4 2 2 % 4 6 1 29

R 0.0000|222 0.00001301 0.00001385 0.00002474 0,00001569 0.00001670 0.00001778 0,00001893 0.00002015 0.00002145 0,00002283 0°00002630 0.00002587 0.00002754 0.00002921 0.00003120 0. CG003322 0.00003536 0.00003764 0.000060C7 0.00004265 0.00004540 0°0000@833 0.00005144 0,00005~76 0.00005829 0.00006205 0.00006606 0.00007032 0.00007%85 0.00007968 0.00008482 0.00009029 0.00009611 0.00010231 0.00010891 0.00011593 0.00012341 0.00013137 0.00013984 0.00014886 0.0D~15846 0,00016868 0.00E17956 0.00019114 0.00020347 0, D0021659 0,00023056 0.00024543 0.DCC26126

RACIUS= 4 . 2 3 2 0

FERMI

SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGE~VALUES RYEEE~GS E L E C T R O NVOLTS 6.57329013D 02 8 . 9 4 3 1 5 8 4 2 0 03 7.9E3854090 01 1.08622730C 03 7.046019550 Ol 9 . 5 8 6 3 2 0 9 8 0 02 6 , 8 9 0 5 7 2 8 5 0 O1 9 . 3 7 4 8 3 1 0 8 0 02 8,917378340 O0 1.21323608C 02 5 . 9 2 1 2 9 9 4 2 0 O0 8,05610550C Ol ~.723488780 CO 7 . 7 8 6 9 7 8 1 8 0 C1 7.42E571850-01 1 , 0 1 0 6 7 9 4 9 0 01 7.202431790-01 9 . 7 9 9 1 2 4 5 3 0 O0 5.248424270-01 7 , 1 4 0 6 ~ 8 6 7 0 00 3 . 2 9 8 9 2 3 4 0 0 03

FET~R 5.93505163 6.31160982 6.71117189 7.13495731 7.58420984 8.06018785 8,56415191 9.09734861 9,66099023 10.25~.2899 10.88412496 11.56560620 12.24141955 12.97207017 13.73774762 14.53823608 15,37280563 16.24008181 17,13789020 18.06307341 19.01127912 19.97672067 20.95191726 21.92743178 22,89164540 23.83062405 24.72823808 25.56664912 26.327474C7 26.99379260 27.55296307 27.99961364 28o33751734 28.57907194 28.74229063 28.84672239 28.91009163 28.94654330 28.96632923 28.97632923 28.98086595 28,98249591 28,98264~38 28,98205934 28.98110879 28.97996111 28.97868650 28.97731014 28,$7583788 28.97426778

(BOHR UNITSI RADIAL EXPECTATION VALL~S II(R*R~RI 1/R R R*R 8*R*RtR 0 . 0 5 1 9 7 9 3o633360-03 3 . 3 9 1 8 7 0 - 0 5 0.0 29°22843 0 . 2 3 3 3 1 2 6.428190-02 7.18462D'-03 0.0 6,40768 C.202036 5 . 0 1 5 4 6 0 - 0 2 5 . 1 0 0 6 4 0 - 0 3 0.0 6.37585 ~,032680 02 6.23253 0°205344 5 . 1 6 8 0 1 0 - 0 2 5 . 3 8 4 9 0 D - 0 3 C,O 2.02327 Go704678 5 , 7 4 2 0 7 0 - 0 1 5 . 3 8 9 4 1 0 - 0 1 0.0 1,89565 0°730409 6 , 3 0 8 8 1 0 - 0 1 7 , 0 8 0 0 9 0 " 0 1 0,740978 6°49298D-01 7.50903D-01 9 . 0 1 1 6 2 0 01 1.86101 8 . 5 6 6 2 7 0 O0 1.45247 0,955871 1.264070 O0 5.49112D O0 8.33483D 00 1,44082 0 , 9 6 5 5 1 6 1 , 2 9 3 7 5 0 O0 5.82464C O0 C.O 0.43818 3 . 0 0 5 5 6 4 1 , 0 7 6 5 8 0 01 2 . 1 7 2 8 1 0 02

4 . 4 8 8 2 8 4 2 6 0 C4

R 0.0002Y811 0.00029604 0.00031514 0,00033546 C.00035710 0.00038013 0.00040465 0,00043074 0,00045852 0.00048810 0,00051957 0,00055308 0.00058876 0,00062673 0.00066715 0,00071017 0.00075598 0.00080473 0,00085663 0,00091188 0,00097069 0,00103330 0.0010999~ 0.00117088 0.00124639 0.00132678 0,00141235 0.00150344 0,00160040 0.00170362 0,00181349 0,00193045 0,00205496 0,00218749 0.00232857 0.00247875 0,00263862 0.00280879 0.00298995 0,00318278 0,00338805 0.00360656 0.00383917 0.00408677 0,00435035 0.00463092 0,00492959 0,00524752 0,00558595 0,00594622

POT*R 28,97259480 28.97081262 28.96891420 28o966891S7 28.9E473780 28,96244308 28,95999858 28.95739448 28.95462C32 28.95166491 28.94851637 28,94516199 28.9~158822 28.93778064 28.93372383 28.92940136 28.924795?2 28,91988819 28,91465884 28.90908639 28,90314812 28,89681980 28.89007558 28.88288786 28,87522720 28.86706217 28.85835922 28.84908256 28.83919398 28.82865270 28.81741520 28,80543504 28,79266267 28.77904518 28°76452618 28,74904547 28o732~3887 28.71493793 28.69616971 28.6~615645 28.65481533 28.63205816 28,6C779109 28.58191429 28.55432163 28.52490038 28.49353CE9 28,46008628 28.42443215 28,3~642626

R 0.00632972 0.00673795 0.00737251 0.00763509 0,00812752 C.00865170 G.00920968 C.00980366 0,0]043594 0.01110900 0.01182547 0.01258814 0.01340001 0.01426423 C.01518420 0,01616349 0,01720595 0.01831564 0.01949690 0.02075434 0.02209288 0.02351775 0,02503451 0.02664910 0,02836782 C.03019738 0.03214495 0.03421812 0.03642500 0.03877421 0.0¢127493 0.0~393693 0,04677062 0.04~78707 0,0~299806 0.05641614 0.06005467 0.06392786 0.06805085 0.07243976 C,07711172 0.08208500 C.08737903 0oC~301449 0,09901341 0.10539922 0,11219689 0°11943297 0.12713573 C,13533528

POT*R 28,34591829 28.30274958 28,25675292 28.20775239 28.15556319 28,09999161 28,04083496 27.97788170 27,91091147 27.83969537 27.76399621 27.68356888 27.59816080 27.50751242 27.41135782 27.30942528 27.20143794 27.08711444 26.96616945 26,83831421 26.70325697 26.56070323 26.41035591 26,25191545 26.08507975 25,90954427 25,72500227 25,53114563 25,32766639 25=11425972 24.89062851 24,65649041 24.41158756 24.15569918 23.88865666 23.61035932 23.32078862 23,02001539 22,70819584 22,38554987 22.05232142 21,70872445 21,35488894 20,99082302 20.~61640708 20,25142515 19.83562399 19.42878588 19.01079184 18.5816669~

34

R 0,14406366 0.15335497 0.16324551 0.17377394 0°18498140 0.19691168 0,20961139 0°22313016 0.23752082 0.25283960 0°26914635 0,28650480 0,30498277 0o32465247 0,34559075 0,36787944 0.39160~63 0.41686202 0,44374731 0,47236655 0.50283158 0.53526143 0.56978282 0,60653066 0.6456~853 0,68728928 0,73161563 0.77880078 0,82902912 0.88249690 0,93941306 1,00000000 1.06449446 1.133t4845 1.20623025 1.28402542 1.36683794 1o45499141 1.54883030 1,64872t27 1.75505466 1.86824596 1.98873747 2.11700002 2.25353479 2.39887529 2°55358946 2.71828183 31,10908815

POT*R [8.14159365 17.69090005 17.23002118 16.75944713 16.27966697 15o79112106 15,29418356 !4°78917928 14.27646439 13.75655470 13.23030821 12,69909316 12.16486127 !1.63000137 1!.09689669 10.56733678 10°04207907 9°52093505 9.00331123 8.48893163 7,97834852 7.47312761 6,97575483 6.48934051 6,01729300 5,56294570 5,12928796 4,71873026 4.33298923 3°97305407 3.63921028 3°33116786 3°04814929 2.78908293 2,55267845 2°33758320 2°14240458 1,96578291 1°80636248 1.662811t8 1.53378527 1.41795113 1.~398871 1.22063507 i.13672162 t.06120078 1°00958680 1.00000000 1,00000000

POT*R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ZINC NUCLEAR CHARGE= 30.0 SHELL (1S1/2) (2Sl12) (2Pl/2) I2P3/2) (361/2I I3P142) (3P312I (303/2) 6305/2) 6451/2) TOTAL

~ 2 2 2 4 2 2 4 4 6 2 30

R 0.00000577 0.00000614 0o00000654 0. CC000696 0o00000741 0.00000789 0,00CCC840 0,0C000894 0,CC000952 0,00001013 0,00001078 0oCG001148 0,00001222 0. CC001301 0,00001385 0,0000147~ 0, D0001569 O,~ODCi670 0.~0001778 O, 0000~893 0.00002015 0.00002145 0.00002283 0.~C~02430 0,00002587 0.00002754 0,00002931 0.00003120 0.~0D03322 0,00003536 0®00003764 0,000040~7 0.0000%265 0, C00045~0 C, 0~004833 0, CC005144 0,~C005476 0.00005829 0.~0006205 0.00006606 0, C0007032 0, C0¢07~65 0°fi0007~68 0,00008482 0.00009029 0,0¢~0~611 0.00~I0231 0,~001~851 0,00011593 0.t0012341

BACIUS= 4 , 2 5 6 7 FERMI SURFACE THICKNESS=O,5666 FERMI

EI~ERGY EIGENVALUES RY{EERGS ELECTRUM VOLTS 7o07249415D02 9,622340~70 03 8,70611777D01 ~ . 1 8 4 4 9 3 4 ~ 03 7o~2181337D 01 1.05057587D 03 7 . 5 6 1 0 0 6 9 0 0 01 1,0259766~0 03 1 , ~ 1 0 5 3 0 9 3 0 01 1,374857640 02 6 , 8 9 3 5 8 7 6 7 0 O0 9.378932830 Cl 6,65~46~630 O0 9,05904¢88~ O1 1,238371440 00 1.684841500 C1 1.20887459D 00 1,644710150 01 6,346657080-01 8.63454~250 00 3,58084729D03

FET~R 2.90312320 3.08969063 3,28815269 3,4992~874 3,72375872 3.96250665 4,216360~7 4,48623585 4.77309206 5,{7793735 5,%~182647 5,745860~6 6.11118519 6.~9898880 6.910497~7 7.34697256 7.8~969830 8.299977~5 8,81911417 ~.36840220 9o94910016 10.56240743 11.20943120 11.89114588 12,6~834305 13.361569~7 14.15105433 14.9~661266 15,83753g59 16.73247467 1T°65924353 18.6~467059 19.59436163 20,59245725 2|,6~136388 22°61147962 23,61095089 24,56552834 25.51864080 26,39187401 27,10610301 27,88350956 28,47047279 28,94£73340 2~,29751236 29.55318336 2~,72626728 2~.83715888 29,90450731 2~.94327060

RADIAL EXPECTATION VALUES (BOHR UNITS) II(R*R~R) IlR R R*R R~R*R~R 0,0 30,298~9 0,050165 3,384600-03 2.94394D-05 0.0 6.66925 0o2244~0 5.9~8140-02 6,145660-03 0,0 6,63988 0,193992 4.62274~-02 %.3~7750-03 7.88956~ C2 6.47991 0.197397 4.773390-02 &.586160-03 ~,0 2,1188~ 0,673680 5.243570-01 4.~72510-01 0,0 1,99375 0.694382 5.692090-0I 5.711020-01 1.033500 02 1.95511 0,704936 5,86621 D-01 6. 071690-01 1,066180 01 1,59022 0,845572 9,469860-01 2.556030 00 1,037400 01 1.57865 0.852376 9.635440-01 2.661170 00 C.O 0,50237 2°633485 8.231600 00 1,263160 02

4.87185~17C04

R 0,00013137 0,00013984 0,00014886 0,00015846 0,00016868 G,00017956 0,00019114 0,00020347 0,00021659 0,00023056 C,000245~3 0.00026126 0,00027811 0,00029604 0.00031514 0,00033546 0,00035710 0,00038013 0,000~0065 0,000~3074 ~,000~5852 0.00048810 0,0005195~ ~,00055308 0.00058876 0,00062673 0,00066715 0.00071017 C,00075598 0.90080473 C,00085663 0,00091188 0,00097069 0,00103330 0.00109994 0,001~7088 0,00124639 0,00132678 0,001~1235 0,0015034~ 0,00160040 0,00170362 0,00181349 0,00193045 0.00205496 0.00218749 0,00232857 0,00207875 0,00263862 0,00280879

POTtR 29.96~32103 29,9~4~6618 29.97980120 29.98154485 29,98171317 29.98110183 29,98010237 29.97889392 29,~7755122 29.97610110 29,~7454983 29.~7289540 29,~7113253 29,969254~3 29.967253~8 29.96512290 29.96265273 29.~6043437 29o9~7658~9 29°9~5~1353 29,9~218965 29.~4907467 29°94575603 29,94222034 29,93845330 29,93443968 29,9~016324 29°92560664 29,920~5138 29.91557774 29.91006468 29.~C~18~74 29.8~7~2896 29.89125677 29.88414589 29,8~656721 29,86848966 29°85088007 29.850703~7 29.84092088 29°8~049~20 29.81937700 29.86752639 29.79~89238 29,76142270 29°767C61~9 29,7~1~4955 29,73542514 29°718~i471 29,699~214

R 0. C0298995 0,00318278 Co0C338805 0.00360656 0.0C383917 0,C8408677 0,00435035 0,00463092 0,00492959 0.0~524752 0,005~8595 0.0059~622 0.0~632972 C.00673795 C.00717251 0,CC163509 0,~812752 0.0C865170 0,0~920968 0.~9E0366 C°01043594 0.0]I10900 0,~1182547 ~,C12~8814 0,0134000~ 0,01~26423 C,01518420 0.016163~9 0.01720595 ~.018~1564 0,01949690 0.02075~34 0.02209288 C,02~1775 0.02503451 0.02664910 0.02836782 ~,0~019738 0,C~214495 C.C~21812 0o~36~2500 C.0~877421 0o04127493 0,~393693 C°04677C62 C,04~78707 C.0~299806 C.C5641614 C.06005467 0,06~92786

POI*R 29.67965854 2~,65855203 29,63604538 29.61204577 29.58645441 29.5591662~ 29,53006~79 29,49904645 29,465~7056 29o43070889 29,39312041 29,353C5595 29.31055799 29.26486038 29.21638816 29,16475741 29oi0977513 29,051239~5 28,98893821 28.92265200 28.852i5131 28.77719829 28°69754675 28,61294257 28.52312417 28.42782301 28.32676421 26.21966713 28.1062~602 27.98621055 27,85926631 27.72511542 27o583%5665 27.433~8573 27o2763953~ 27.11037541 26°93501259 26.75179095 26°55859219 26.35569704 26, i4278744 25.91955053 25,685~8456 25,44090751 25.1846685~ 24.91766192 24.6388430~ 24.3484~295 24.04647958 23.73305796

35

R 0.06805085 0,07243976 0,07711172 0.08208500 0,08737903 0,09301449 0.09901341 0.10539922 0.11219689 0.11943297 0,12713573 0.13533528 0.I4406366 0,15335497 0.16324551 0,17377394 0,18498140 0,19691!68 0o20961159 0.22313016 0.23752082 0,25283960 0.26914635 0,28650480 0.50498277 0,32465247 0.34559075 0,36787944 0.39~60563 0.41686202 0.44374731 0,47236655 0.50283158 0,53526143 0.56978282 0.60653066 0,6#564853 0.68728928 0,73161563 0.77880078 0,82~02912 0,88249690 0°93041306 !.00000000 1.06449446 !.133l~845 1,20623025 1.28402542 !.36683794 1.~5499141

POT*R 23.40835661 23.07259449 22.72598255 22.36866780 22.00068756 21,62195017 21.23225144 20,83132514 ~0.41891100 Ig.99482514 19.55901143 19,11157026 18,65275460 18,18294376 17°70259575 17.21219309 16,7!219469 16.20300496 15.68498550 15.15850841 14.62407776 I&.08248762 13.53499974 !2.98344208 12.43012224 1!,87747596 II.32749824 10.78128059 iO.2389aO6& 9,70008232 9,16446570 8.63258147 8,10590589 7°58684710 7.07850831 6,58431736 &.10769251 5.65169922 5=2!88~425 4.8!087022 &.4288!230 4.07295568 3.7429711I 3.43810131 3°15728466 2.89936755 2.663170=0 2,44760281 2.25161922 2.07420397

R

[.54883030 1.64872127 1,75505466 1.86824596 1.98873747 2,11700002 2.25353479 2,3988752q 2.55358946 2.71828183 2.89359594 3.08021685 31,]0908815

POT*R 1,91425547 !o77053150 1.64159856 1,52586885 1,42167849 1.32738949 1o24|49838 1.16269077 1o08990537 1.02661116 1.00033544 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

GALLIUM NUCLEAR CHARGE= 3 1 . 0 SHELL (ISll2| (251/2) (2Pl/2) (2P3/2) (351/2} (3Pl/2I (3P3121 I303/2} (305/2) I451/2) I4P112) TOTAL

¢ 2 2 2 4 2 2 4 4 6 2 I 31

R 0,00000577 0,00000614 0.00C00654 0,00000696 0.00000741 0, CC000789 0.00000840 0, C0CC08~4 0,00000952 0.00001013 0.G0001078 0,00001148 0.00C01222 0.00001301 0.00001385 0,00001474 0.00001569 0.00001670 0.00001778 0,00001893 0,00002015 0.00002145 0.00002283 0,00002430 0,00002587 0,00002754 0, C0002931 0.00003120 0~00003322 0,00003836 0o00003764 0.00004007 0,00004265 0.000045~0 0.00004833 0,00005144 0,00005476 0.00005829 O. 000062C5 0.000066C6 0°00007032 0,00007485 0.00007968 0.~0008482 O. 00009029 0.00009611 0,00010231 0.00010881 0,00011593 0,~0012341

RADIUS= 4 , 3 7 6 6 FERMI SURFACE THICKNESS=O.5666 FERMI

E~ERGY EIGE~VALUES ELECTRCE VOLTS R¥EBERE$ 1 . 0 3 3 0 9 8 6 3 0 04 7 . 5 9 3 3 3 9 5 8 0 02 1.290739210 03 % 4 8 7 0 3 2 3 5 0 01 1.150398550 C3 8 , 4 5 5 5 1 7 6 9 0 01 1,12193862C 03 8 . 2 4 6 3 3 5 0 4 0 01 1,57724959~ 02 1 , 1 5 9 2 9 0 5 6 0 01 ],10988~72~ 02 8 , 1 5 7 7 0 8 5 6 0 O0 7,879194010O0 1.07198798~ 02 2,729067648 Ol 2,~C5865680 O0 2 , 6 7 7 7 3 6 7 8 0 Cl 1 . ~ 6 8 1 5 7 1 0 0 O0 8.57~720930-01 1,16607230D O1 3 . 6 6 7 4 4 4 9 7 0 - 0 1 4.98966891~O0 3.67629047D 03

FET*R 2,93285965 3.12137257 2.22191150 3.53522453 3.7621035? 4,00338308 4.25994428 4.53271517 4,82267169 5.13083838 5,45828861 5,80614411 6,17557385 6,56779189 6,98405402 7,42565300 7,89391180 8,39017468 8,91579536 9,47212179 10.06047666 10,68213280 11,33828225 12,029~9779 12,75818529 13.52352495 14.32639930 15,16680529 16.0442476L 16.95760989 17.90500031 18.88356823 19.88928925 20.91671775 21,95871073 23,006134~. 24,04758141 25,06915291 26,05440793 26.98464852 27.(3979254 28,60~12609 29,24909353 29.77678424 30,182928~4 30,47767717 30.67922891 30,80930418 20.88870386 30.93457445

RADIAL EXPECTATION VALUES (BOHRUNITS} I/(R~R*RI 118 R R~R R~RtRtR 0,0 31,37332 0.0484673,15992~-03 2 . 5 6 6 7 4 0 - 0 5 0,0 6.93244 0.216~88 5,518480-02 5,285160-03 0.0 6,90538 0.1865374,273200-02 3,6(93860-03 8.81452002 6 . 7 2 7 4 6 ~.1900374.422090-02 3.92970~-03 0.0 2.21765 0.6444194.793040-01 3,71519D-01 0.0 2,09573 0.6604605.1~9460-01 4,607250-01 1.~8263002 2.05288 0.670937 5,303050-0! 4.908!50-01 1,30457001 1 , 7 2 4 2 2 0.763140 7.507090-01 1,428810 O0 1 , 2 6 8 5 3 0 01 1 , 7 1 2 2 0 0 . 7 6 8 5 7 7 7 , 6 1 8 5 0 0 - 0 1 1 . 4 7 5 0 5 ~ O0 0.0 0.58572 2 . 2 5 5 5 6 3 5 , 9 4 9 8 1 0 O0 6 . 2 8 3 9 6 0 O! 0,0 0.39761 3,3609181,381970 Ol 3.905850 02

5.27380947C C4

8 POT~R 0.00013137 39,95957599 C,00013984 30.~7229080 0.00014886 30.97814008 0,00015846 30,g(033810 0.00016868 30,98067951 0,00017956 33,98010689 0,00019114 30.97908446 C,00020347 30.97782400 0,00021659 30,97~41768 0,00023056 30.97489502 0,00024543 30.97326523 0,00026126 30.97152672 0,00027811 30.98987414 0,00029604 30.98770050 0,00031514 30.9~559800 0,00033546 30.96335825 0.00035710 30.96097225 0,00038013 30.95843042 0,00040465 30.95572253 0,30043074 30,9~283769 O .00045852 30,94~76427 0.00048810 30.94648909 0,00051957 30.9~300132 0,00055308 30,93928448 0,00058876 20,93532433 0,00062673 30,93110484 0,00066715 30.92660801 0,00071017 30,92181830 0 ~0075598 30.91671357 0,00080473 30,~11273~3 0,00085663 30,90547726 0,00091188 30.8~929991 0,00097069 30°89271668 0,00103330 30.8~570087 0.00109994 30,87822315 0,00117088 30,87025351 0,00124639 30,80175903 0 , 0 0 1 3 2 6 7 8 30,8~270483 0,00t41225 30,84305367 0,00150344 30,83276581 0,00160040 30,8217~884 0.00170362 30,81010751 0.00181349 20.797(4351 0,00193045 3 0 . 7 8 4 3 5 5 3 3 0,00205496 30.770187~8 0,00218749 30,75508281 0,00232857 30.73857727 0,00247875 30,72180465 0,00263862 30,70349383 C,00280879 30.68396900

R POT~R 0,00298995 30,66314939 0,00318278 30.64094896 0.00~38805 3C.61727612 0,00360656 30,59203340 0,00383917 30,56511712 C,00408677 30,53641711 0,00&35035 30.50581632 0,00463092 30,47319057 0.00492959 30.43840815 0.0C524752 30,40132957 C.00558595 3 0 . 3 6 1 8 0 7 2 4 0.005~4622 30,31968515 0.~(632972 30.27479869 0.00673795 30.22697434 0.0C717251 30.17602957 C.0E763509 3 0 . 1 2 1 7 7 2 6 0 0.0~812752 30,06400241 C,CC865170 3 0 . 0 0 2 5 0 8 6 4 0.C0920968 29.93707166 0.0C~80366 2 9 . 8 6 7 4 6 2 6 8 0.01043594 29.79344391 G,01110900 29,71476890 0.01182547 29.63118280 C,01258814 2 9 , 5 4 2 4 2 2 8 4 0,01340001 29.44821880 0.01426423 29.34829357 0,01518420 2%24236371 0,01616349 29.13014006 0.01720595 29.0113283I 0.01831564 28.88562957 0.01949690 28.75274078 0.02075434 28.61235514 0°02209288 2 8 . 4 6 4 1 6 2 2 ~ C.02351775 2 8 . 3 0 7 8 4 8 4 0 0.02503451 28.14309659 0.02664910 27,96958608 0,02836782 27.78699311 0,03019738 27,59499091 C.03214495 2 7 . 3 9 3 2 5 0 6 0 ~.03421812 27.18144311 0.03~42500 26,95924223 0,03877421 26.72632971 ~,C4127493 26.48240266 0=04393693 26.22718374 0,04677062 25.96043410 0,04~78707 25.68196843 0,~5209806 2 5 , 3 9 1 6 7 0 6 4 0,05641614 25.08950640 0.06005467 24.77552891 0.06392786 24.44987108

36

R POT~R R 0.06805085 24.11272129 1.54883030 0.07243976 23.76428042 1 , 6 4 8 7 2 1 2 7 0.07711172 23.40470836 1 . 7 5 5 0 5 4 6 8 0.08208500 23,03407231 1 . 8 6 8 2 4 5 9 6 0.08737903 22.65231536 1,98873747 0.09301449 22.25925819 2 . 1 1 7 0 0 0 0 2 0.09901341 21.85463573 2 . 2 5 3 8 3 4 7 9 0.10539922 21.43816079 2 . 3 9 8 8 7 5 2 9 0,11219689 21.00959364 2 . 5 5 3 5 8 9 4 6 0.11943297 20.56880~57 2 . 7 1 8 2 8 1 8 3 0.12713873 20.11581045 2,89359594 0.13533528 19.65078688 3 . 0 8 0 2 1 6 8 5 0.14406366 !9.17404912 3.27887377 0.15335497 18.68601475 3,49034296 0.16324551 18,18715210 31,10908815 0,17377394 17.67792934 0.!8498140 17.15878079 0,19691168 16.63009896 0.20961139 16.09228040 0.22313016 15,54581624 0.23752082 14,99144613 0.25283960 14.43032294 0 . 2 6 9 1 4 6 3 5 13o86414125 0.28650480 13,29511091 0.30498277 12.72567982 0,32465247 !2,15803801 0.34559075 ~1.59359655 0.36787944 11,03282215 0.39160563 10.47553509 0.41686202 9.92155652 0.44374731 9.37130072 0 . 4 7 2 3 6 6 5 5 8.82611422 0.50203158 8.28829925 ~.53526143 7,76088783 0.56978282 7,24732275 0 . 6 0 6 5 3 0 6 6 6.75105689 0,6&564853 6.275250~4 0 , 6 8 7 2 8 ? 2 8 %82246151 0.73161563 5.39451700 0.77880078 4.99243920 0,82902912 4,61648088 0 . 8 8 2 4 9 6 9 0 4.26627607 0 . 0 3 9 4 1 3 0 6 3,94098427 ].00000000 3,63954631 1 , 0 6 4 4 9 4 4 6 3.36082742 1.1331~845 3.10381633 1,20623025 2 . 8 6 7 6 4 4 7 9 ~.28~025~ 2.65159906 1,36683794 2.45495743 1.454991~I 2.27684175

POT~R 2.11604243 1.97097847 1.83977093 !.72041501 1,61098713 1,50977626 1.41539077 1.32674578 1.24307646 1.16387543 !.08889386 1.02430845 1.00004845 1.O000000O l.O0000OO0

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

GERMAniUM NUCLEAR CHARGE= 3 2 , 0 SHELL (1SII2) (2Sl/2) {2Pl/2) (2P3/2) (3Sl/2I (3P1/2) {3P3/2l (3D3t2) (3D5/21 (4Sl/2) (4P1/2} 70TAL

E 2 2 2 4 2 2 4 4 6 2 2 32

R 0.000C0577 0.00000614 0=0D000654 0 . C0000696 O= 000D0741 0, CC000789 0.00000840 0,00000894 0,00000952 0.00001013 0,00001078 0,00001148 0.00001222 0.00001301 0,00001385 0.00001474 0.00001569 0.00001670 0.00001778 0,00001893 ~.00002015 0°00002145 0,00002283 0=00002430 0,00002587 0, C0002754 0.00002931 0,00003120 Q,00003322 0. C0003536 0,0D003764 0.00004007 0,00004265 0,00004540 0.00004833 0=00005144 0.00005476 0.00005829 0.00¢06205 0.00006606 0.C0007032 0=00007485 0°00¢07968 0,000C8482 0,00009029 0,00009611 0°00010231 0. D0010891 0.00CI1593 0,00012341

RACIUS= 4=4906 FERMI SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES R¥EEERGS ELECTRGN VOLTS 8 * 1 3 3 8 1 4 3 6 0 02 1.1066298~D C4 1,03064158D 02 ! . 4 0 2 2 1 8 7 9 0 03 9 , 2 2 6 9 3 0 4 5 ~ O1 1 , 2 5 5 3 5 1 5 7 0 03 8.g8611275D 01 1 , 2 2 2 5 8 7 6 0 0 03 1 . 3 1 6 7 3 3 9 9 0 01 1 . 7 9 1 4 5 6 1 0 0 02 9 . 5 0 2 1 3 4 8 0 0 O0 1 , 2 9 2 7 9 3 9 5 0 02 9 . 1 7 3 5 5 8 1 1 0 O0 1 . 2 4 8 0 9 0 1 0 ~ 02 2 , E41272410 O0 3 . 8 6 5 ~ 3 ~ 3 5 0 O1 2=793886630 O0 3 . 8 0 1 1 6 6 5 8 0 01 I=~80601490 O0 1 . 4 7 0 1 9 ~ 7 4 0 01 4,749260830-01 6 , 4 6 1 5 1 1 6 3 C O0 4 ° 1 8 5 6 8 7 4 6 0 03

FDT~R 2.96419865 3,15475671 3o35747760 3,57311957 3=80248433 4,0ZH541880 4.30581666 4,58161974 4=87481918 5.16645625 5.51762274 5°86946079 6,24316202 6.63996569 7.06115585 7,50805687 7.98202740 8,46445201 9.0167~017 9.58026194 10.17642957 10.80657416 11o47196633 12.17376953 12o91299446 13.69044287 14o50663843 15m36174212 L6.2554493| 17.18666505 18,15435400 lg.15536120 20.18620030 21.24180719 22.31546007 23=39847358 24.47988738 25.54619269 26.58118155 27.56606855 28°48012459 29.30214329 30.0130225! 30.5~937175 31.05720323 31.393858E4 31.62~564~I 31.77795569 31.87088378 31.92478422

RADIAL EXPECTATION VALUES (BOHR UNITS| IIiR~R*R) IIR R R*R RtR~R*R 0.0 32.45407 0.046875 2.956300-03 2.247350-05 C,O 7.19734 0,208491 5.132310-02 4.567560-03 C.O 7 . 1 7 2 4 3 G.179605 3 , 9 6 0 6 8 0 - 0 2 3 . 1 7 0 0 4 0 " - 0 3 9.81039D 02 6=97521 0.183201 4 . 1 0 7 ~ 4 0 - 0 2 3.38603D-03 C.O 2=31947 0 , 6 1 6 9 2 8 4 , 3 8 8 3 5 0 - 0 1 3 . 0 9 6 3 1 0 - 0 1 C.O 2.20087 0.628884 4.651250-01 3.736740-01 1.34943D02 2.15351 ~.639279 4.80514D-01 3.989160-01 1 . 5 6 9 7 0 0 Ol 1.85267 0,700136 6.216930-01 9.187920-01 1.52465C Ol 1.83980 ~.704892 6 . 3 0 3 2 1 0 - 0 1 9 . 4 5 6 4 8 0 - ' 0 1 0.0 0 , 6 5 1 1 9 2 , 0 3 1 7 6 8 4 . 7 8 6 2 9 D 00 3 . 9 2 3 7 8 0 O1 C°O 0.47985 2 , 7 8 0 ~ 0 4 % 3 6 0 5 4 0 O0 1 ° 7 6 4 8 4 0 02

5 , 6 9 4 7 5 3 3 6 D 04

R POI*R 0.00013137 31,95426761 0,00013984 31.96933728 0,00014886 31.97634440 0,00015846 31,97906492 0.00016868 31.97960954 0.00017956 31.97908778 0,00019114 31.97804653 0,00020347 3!,976~3663 0.00021659 31.97526434 0,00023056 31,97366803 0,00024543 31.97195834 0.00026126 31.97013426 0,00027811 31,968!9033 0,00029604 31,966t1929 0,00031514 31.9~391297 0.00033546 31.96156255 0,00035710 31°9~905859 0,00038013 31,95639101 0,00040465 31.953~4907 0.000%3074 3 1 . 9 5 0 5 2 1 3 4 0,00045852 31,94729559 0°00048810 31.94385881 0.00051957 31.94019713 0.00055308 31.93629572 0,00058876 31.93213881 0.00062673 31,927709~5 0,00066715 31.92298997 0,00071017 31.91796091 0~00075598 3 I . q 1 2 6 0 1 9 2 0.00080473 3t,90689120 0=00085663 3 1 , 9 0 0 8 0 5 4 7 0.00091188 31.894319~1 0,00097069 31.88740802 0.00103330 31,880041~3 C,00109994 31.87219029 0 . 0 0 1 1 7 0 8 8 31,863822C9 0,00124639 31,85490258 0.00132678 31.84539511 0,00141235 31.83526055 0°00250344 31°82445716 0°00160040 31.81294036 0,00170362 31,80066264 0.00181349 31,78757326 0,00193045 31.77361809 0.00205496 31.75873940 0,00218749 31.742ETE~O 0.00232857 31,72596103 0.00247875 31.7~7925E4 0.00263852 31,66869460 0,00280879 31,668188~5

R POT*R 0 . 0 0 2 9 8 9 9 5 31o64632336 0.00318278 31.62300779 C.00338805 3 1 . 5 9 8 1 4 6 2 0 0.00360656 31.57163642 0.00383917 31,5~336982 C.004~8677 31.51323098 0.00435035 31,~8109739 0.0¢463092 31.44683907 0.00492959 31.41031827 0°00524752 31,37138917 0.00558595 31.3298975~ 0.00594622 31.28568059 0.00632972 31°23856648 0,00673795 31.18837437 0,C0717251 3 1 , 1 3 ~ 1 4 0 7 0,CC763509 3 1 . 0 7 7 9 8 6 0 1 C.00812752 3 1 . 0 1 7 3 8 1 1 3 0.C0865170 3 0 , 9 5 2 8 8 0 8 8 C,00920968 30.88425732 0,00980366 30,81127321 C.01043594 3 0 . 7 3 3 6 8 2 2 8 0.01110900 30,65122948 0.Cll62547 30.56365140 0.012~8814 30.47067670 C.01340001 3 0 ° 3 7 2 0 2 6 5 9 G.01426423 3 0 , 2 6 7 4 1 5 4 4 G.01518420 3 0 , 1 5 6 5 5 1 2 8 0,C1616349 3 0 . 0 3 9 1 3 6 4 5 0,01720595 29.9148680~ 0.01831564 29.78343867 0.01949690 29.64453633 C,02075434 2 9 . 4 9 7 8 4 5 2 6 C,02209288 2 9 ° 3 4 3 0 4 5 7 6 0.023~1775 29,17981438 0.02503451 2~.00782387 C.02664910 2 8 ° 8 2 6 7 4 3 2 4 0.02836782 28,63623792 0.03019738 28.43597045 C°03214495 2 8 . 2 2 5 6 0 1 7 9 0°0~421812 2 8 . 0 0 4 7 9 3 8 9 C.03~42500 2 7 ° 7 7 3 2 1 3 7 8 0,03877421 27.53053992 C.0~127493 2 7 . 2 7 6 4 7 1 1 1 0.0¢393693 27.01073812 C°04677062 2 6 . 7 3 3 1 1 8 0 3 0.04978707 Z 6 . 4 4 3 4 4 9 5 ! 0.05299806 2b.14164733 0.05641614 Z5.82771114 0.0~005467 25.50172450 0.C~3~27~6 25.i6383765

37

R POT~R R 0,06805085 24.81423299 I=54883030 0,07243976 24,45307495 1.64872127 0°07712272 2 4 ° 0 8 0 4 5 6 5 3 1.75505466 0,08208500 23,69635750 1.86824596 0.08737903 23,30063107 1o98873747 0.09301449 22°89302648 2.11700002 0.09901342 22,47324150 2.25353479 0°!0539922 ~2.04099265 2.39887529 0.~1219689 21.59608041 2.55358946 0°11943297 21.23843998 2.71828183 0.12713573 20.66816203 2=893~959~ 0.23533528 20.18548919 3°08021685 0 . 1 4 4 0 6 3 6 6 19°69078489 3.27887377 0,15335497 19,18448872 3°49034296 0°16324551 18o66706615 3 1 . 1 0 9 0 8 8 1 5 0.!7377394 18,13896640 0 . 1 8 4 9 8 1 4 0 17°60060918 0°19691168 !7.05240491 0.20961139 16°49483677 0,22313016 15.92858443 0.23752082 !5.35469365 0 . 2 5 2 8 3 9 6 0 14o77471379 0.26914635 14.19072790 0.28650480 13.60516310 0 ° 3 0 4 9 8 2 7 7 13o02034953 0.32465247 12.43800904 0,34559075 11.85894820 0.36787944 11.28324225 0.39160563 10.7!077333 0,41686202 10,14286948 0.4437~731 9.57770892 0.47236655 9.02042013 3.50283158 8.47292753 0°53526143 7.93861275 0.56978282 7°42095956 0.60653066 6,92316348 0.64564853 6.4L786547 0.68728928 5°99694056 0°73161563 5.57143212 0.77P80079 5.17159676 q°8290~9!2 4.79702424 0.88249690 4.44688616 0.93941306 4.12013675 2,00000000 3,81580772 1°06449446 3.53312753 2.23314845 3.27163516 1.20623025 3,03103982 2.28~02542 2,81101594 i,36683794 2,61086618 1,45499141 2.42931504

POT*R 2.26448723 2.11412404 1.97591762 1,84777888 1.72802336 1.61537173 1.50893496 I.40809914 1.31248781 1.22187298 2.13617467 !.05562398 2°00620980 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ARSENIC NUCLEAR CHARGE= 3 3 , 0 SHELL 1151/2) (2Sll2) (2Pll2) (2P312) (3Sl/2) (3P1/2) (3P3/2) (303t2J (305/2| (4S1/2l (4P1/2) (4P312) TOTAL

2 2 2 4 Z 2 4 4 6 2 2 1 33

R 0.00000952 0,C0001013 0, CC001078 0,00001148 0,00001222 0,00001301 0,00001385 0,00001474 0,00001569 0,00001670 0, 00001778 0,00001893 0.00002015 0,00002.165 0.00002283 0,00002430 0.00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0~00004007 0.00004265 0.00004540 0.00004833 0. 00005144 0.00005476 0.00005829 0.00006205 0.00006606 0.00007032 0.00007485 0.00007968 0,C0008482 0.0©009029 0.00009611 0.00010231 0.00010891 0.00011593 0.00012341 0.00013137 0.00013984 0,00014886 0.00015846 0.00016868 0.00017956 0.00019114 0.00020347

EADIUS= 4 , 5 1 2 7 FERMI

SURFACE THICKNESS=0,5666 FERMI

E~ERGY E]GENVALUES RYEEE~GS E L E C T R C ~VOLTS 8 . 6 9 4 2 1 6 3 9 0 02 1.18287622C C4 1 , 1 1 6 5 8 9 2 4 0 02 1 , 5 1 9 1 5 3 1 6 0 03 1 . 0 0 3 7 7 1 8 5 0 02 1 . 3 6 5 6 6 1 7 1 0 03 9.76174795C 01 1 . 3 2 8 1 1 5 0 9 0 03 h 4 8 4 4 1 5 4 1 C O1 2 , 0 1 9 5 9 1 6 9 0 02 1 . 0 9 4 3 4 6 1 9 0 01 1 . 4 8 8 8 9 0 8 2 0 02 1.05576582C 01 h 4 3 6 4 0 1 0 7 0 02 3 . 7 6 2 3 5 6 1 8 0 O0 5 . 1 1 8 7 9 8 4 5 0 O1 3.703766G90 O0 5 . 0 3 9 0 8 4 8 8 0 O1 1 , 3 0 8 9 0 6 5 3 0 O0 1 , 7 8 0 8 0 6 6 1 0 O1 3.946661450-01 8 . 0 9 0 6 1 1 3 0 0 00 3,714089000-01 7 , 7 7 4 1 8 9 5 1 0 CO 4.50922415C 03

FCT~R 5.00687607 5,32698170 5,66715293 6,0285644# 6,41244203 6,82006086 7,2527425~ 7,71185073 8.19878#9# 8.71497219 9,26185583 9,84088100 IC.45347607 11,10102892 11.78485715 12.50617086 13.26602638 16.06526905 14.90446302 15.78380512 16.70302015 17.66123386 18.65682003 19.68721759 20.74871438 21.83619493 22,94285327 24.05987743 25*17612554 26~27783600 27.34845518 28.36873219 29.31732258 30.17223234 30.91341161 31.526#5443 32.006#9862 32.36042989 32e60562320 32.76340396 32.86359373 32.92058841 32.95178083 32.96773255 32,97515668 32e97804660 32.97863515 32.97809621 32.97700864 32.97563749

RAOIAL EXPECTATEON VALUES (80HR UN[TSI I/(R*R~R} IlR R RtR R*R*RtR CoO 33.54065 0.045380 2.771200-03 1.975490-05 0°0 7,46409 0 . 2 0 1 2 9 3 4 , 7 8 3 9 4 0 - 0 2 3 . 9 6 5 4 5 0 - 0 3 C,C 7.44113 0.173142 3.680100-02 2.734240-03 1.C88020 03 7.22321 C.176834 3 . 8 2 5 8 3 0 - 0 2 2 . 9 3 2 6 7 0 - 0 3 C,O 2,42356 0,591265 4.027030-01 2,593280-01 C.O 2 . 3 0 8 2 0 C.599730 ~ . 2 2 3 1 1 D - 0 1 ~ . 0 5 3 4 1 0 - 0 1 h 5 3 4 1 0 C 02 2.25596 0.610056 4.36836D-01 3.266960-01 1 . 8 6 3 5 1 8 01 1.97754 0.648988 5.280040-0! 6.335670-01 1.80735D 01 1 . 9 6 3 6 0 C.653328 5 . 3 5 1 1 4 0 - 0 1 6 . 5 1 1 7 2 C - 0 1 C,O 0.71181 1 . 8 6 4 4 8 1 4 , 0 1 0 2 3 0 O0 2 , 6 9 1 2 3 0 O1 0.0 0 . 5 5 0 5 4 2 . 4 1 9 8 5 6 7 . 0 1 7 0 0 0 O0 9 . 6 3 3 7 2 0 01 ~ , 2 2 6 5 4 0 OC 0 , 5 3 6 8 0 2 , 4 7 9 3 6 0 7,37679D 00 1 , 0 6 9 4 1 0 02

6 , 1 3 4 9 3 6 7 3 0 C4

R 0.00021659 0,00023056 0,00024563 0,00026126 0,00027811 0,00029604 0,00031514 C,00033546 0,00035710 C,00038013 0,00040665 0,00043074 0.000#5852 0,000#8810 0.00051957 0.00055308 0.00058876 0.00062673 0.00066715 0.00071017 0.00075598 0.00080.673 0.00085663 0 . 0 0 0 9 1188 0.00097069 0.00103330 0.00109994 0.00117088 0-00126639 0.00132678 0.00141235 0.00150344 0.00160060 0.00170362 0.00181349 0,00193045 0.00205496 0.00218749 0.00232857 0.00247875 0.00263862 0.00280879 0.00298995 0.00318278 0 .00338805 0.00360656 0.00383917 0.00408677 0.00435035 0.00463092

POT*R 32.97409522 32,97242292 32,97063170 32,9687205# 32,96668374 32,96451369 32,96220183 32,95973890 32,95711499 32,95431956 32,95134132 32,94816828 32.94478763 32,94118572 32.93734797 32.93325886 32.92890182 32.92425918 32.91931210 32.91404046 32.90842283 32.90243632 32.8~605650 32.88925735 32.88201104 32.874287~4 32.8~605639 32.~5728262 32.84793058 32.83796182 32.82733530 32.81600721 32.80393082 32.79105628 32.77733036 32o76269633 32.76709362 32.73045769 32.71271967 32.69380616 32.673638~5 32°63213470 32.82920463 32.60475425 32,57668303 32.53086403 32.52124362 32.48964110 32.435~4839 32.42002970

R C.00492959 0,00524752 0,00538595 C,00594622 0,C¢632972 0,00673795 C,00717251 0,0C763509 0.00812752 C,0C8E5170 C,00920968 C,00980366 0.0104359# C,01110900 0 . 0 1182547 0.0125881# 0.01340001 0.0|426423 C.01518420 0.01616349 0.01720595 C.01831564 0.01949690 0.0207543# 0.02209288 0.02351775 0.02503451 0.026~4910 0.02836782 0.03019738 Co03214495 0.03421812 0.05642500 0.03877421 0.04127#93 0.04393693 0,04677062 0.04978707 0.0~299806 0.05641614 0.08005467 0.06392786 0o06805085 0.07243976 0,07711172 C~68208500 0.08737903 0.0~301449 0o0990!3~1 0.10539922

POT*R 32.38174119 32°34093066 32,297#3727 32,25LC9126 32,20171372 32,14911637 32,09310144 32,03346153 31,96997958 31,90242892 31,83057330 3 1 , 75416713 31.67295570 31,58667549 31.49505#5~ 31.39781316 31.29~66396 31.18531287 31.06945947 30,94679761 30.81701587 30.67979801 30.53482331 30.38176678 30.22029921 30.05008729 29. 87079348 29.68207621 29.48359025 29.274987?4 29.05592009 28.8260413~ 28.58501348 28.33251401 28.06824641 27.79195316 27.50343078 27.2025.~73 26.88924144 26.56355182 26.22558227 25.87548761 25.51342776 25.13951451 24,75376312 24.35606525 23.94619513 23.52385054 23.08871558 22.64053143

38

R 0.11219689 0,11943297 0,12713573 0,13533528 0,14406366 0.15335497 0,16324551 0.17377394 0.18498140 0.19691168 0,20961139 0,22313016 0.23752082 0,25283960 0.26914635 0.28650#80 0.30498277 0.32465247 0.3#559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.502fl3~58 0.53526143 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.00000000 1.06449446 1.13314845 1.20623025 1.28402542 1.36663794 1.45499141 1.54883030 1.64872127 1,75505466 1.86824596 1.98873747 2.11700002 2.25353479 2.39887529

POT=R 22.$7915258 21.70458378 21,21698519 20.71665534 20,20399112 19.67944033 19.14345778 18.596477#4 18.03892494 17.47126916 16.89#13898 16,30846927 15.71565985 15,11764475 14.51678160 13.91550072 13.31578709 12.71880783 12.12490859 11o53407842 10.96655581 10.36332677 9.78631054 9.21825719 8.66247146 8.12241053 7.60133011 7.~019345~ 6.62618048 6.17516731 5.74917143 5.34781369 4.97027151 4.61561627 4.28304742 3.97215048 3.66288569 3.41544940 3.16983948 2.94543485 2.74072542 2.55343~76 2.3809444~ 2.22075352 2,07082230 1.92964726 1.79624499 1.66998253 1.55048304 1.43748021

R 2.55358966 2.71828183 2,89359596 3,08021685 3,27887377 3,49034296 31,10908815

POT~R 1.33078583 1.23024505 1.13576026 1.04889861 1o00318136 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

SELE~IUR NUCLEAR CHARGE= 3 4 . 0 SHELL (181121 (2SI/2) (2Pl/2) (2P3/2) (3S1/2) (3P1/2) (3P3/2) (3D3/2) (305/2) (48112) (4P1/2) (4P3/2) TOTAL

G 2 2 2 4 2 2 4 4 6 2 2 2 34

R 0.00000952 0,00001013 0,00001078 0,00001148 0.00E01222 O.00001301 0.00001385 0.00001474 0.00001569 0.00001870 0.00001778 0.000C1893 0,00002015 0.00002145 0.00002283 0.00002430 0.00002587 0.00C02754 0.00002931 0,0C003120 0,00003322 0.00003536 0.00003764 0,00004007 0.00004265 0.00004540 0°CCC04833 0900005144 0°00005476 0.00005829 0,00006205 O. D0006606 0.00007032 0.00007485 0.00007968 0°00008482 0.CCC09029 0,00CO9611 0°00010231 0o00010891 0,C0011593 0. C0012341 C. CCC13137 0.00013984 0,00014886 0.00015846 0.0C016868 0. CCC17956 0.00019114 0.00020347

BADIUS=4 , 6 2 0 5 FERMI SURFACE THICKNESS=O°5666 FERMI

E~ERGY EIGEKVALUES RYCBERGS ELECTRON VOLTS % 2 7 4 5 8 1 2 1 0 02 1 , 2 6 1 8 3 4 6 0 0 04 1 , 2 0 6 4 9 7 6 6 0 02 1,64147~26C 03 h C 8 8 7 3 9 8 3 D 02 1 . 4 8 1 2 6 3 1 9 0 03 1 , 0 5 7 2 4 9 9 4 0 02 I . 4 3 8 4 2 0 2 6 0 03 1.66168507D 01 2 . 2 6 0 7 7 2 3 9 0 02 1 . 2 4 7 5 8 2 9 1 0 01 t , 6 9 7 3 7 3 9 7 C 02 1 . 2 0 2 5 0 8 3 2 ~ 01 1.63604864C 02 4 . 7 6 3 4 9 6 2 1 0 O0 6.480879500 C1 4 , 6 9 2 0 1 0 0 0 C O0 6,3B362037C 01 h 5 ~ 0 0 6 4 5 0 D 00 2 . 0 9 5 3 0 3 9 5 0 01 7o201005430-01 9.79718392CO0 6.882133530-01 9,363349130 O0 4 . 8 4 7 1 1 9 4 8 0 03

FCT*R 5.05911032 5.38268026 5,72655893 6.09194070 6.48007322 6.89225589 7.32983733 7.79421141 8.28681157 8.8¢910303 9.36257234 9.94871369 10,56901132 11.22491697 11.91782153 12,64901938 13,41966412 14.23071365 15.08288255 15.97645915 16,91140423 17°887~2804 18°90194158 19,95385814 21,039380~5 22.15375358 23.29057201 24,44146223 25°59573715 26°7%006627 27.85822645 28.93106277 29.93688054 30°85260083 31°65606328 32°32964600 32,86461339 33,26440611 33.54459378 33.72880723 33.84272262 33°90913458 33.94561211 33°96435131 33,97315186 33.97666773 33.9775C506 33.97703515 33°97593451 33.97451413

RADIAL EXPECTATION VALUES (BOHR UNITS) I/(R*RtR) I/R R R~R R~R*R~R 0.0 3 4 . 6 3 3 2 5 0.043972 2.602440-03 1.742970--05 0,0 7,73274 0.!9~547 4,468590-02 3.457410-03 0.167099 3,427220-02 2,369370"03 0,0 7.71161 C,170888 3 , 5 7 1 5 2 0 - 0 2 2 , 5 5 2 2 1 0 - 0 3 1 . 2 0 2 7 2 0 03 7.47151 C.0 2.52949 0.567356 3,704780-01 2.183918-01 0.0 2.41721 C.572868 3 . 8 4 7 7 9 0 - 0 1 2 , 5 1 5 0 2 0 - 0 1 I ° 7 3 7 1 5 D 02 2,35970 0.583145 3°985480-01 2,697430-01 2°187580 Ol 2.09974 0°606189 4.566190-01 4.581000-01 2 . 1 1 8 6 0 0 01 2 . 0 8 4 5 4 0.610257 4,627260-01 4.705510-0! 1.730278 3°442840 O0 1.952980 01 C.0 0.76981 C.0 0 ° 6 1 4 3 2 2 , 1 6 9 7 4 4 5 , 5 ~ 9 4 9 0 O0 5 . 9 8 0 6 3 0 01 1 . 2 2 5 6 2 0 01 0,59875 2 . 2 2 3 3 8 5 5 , 8 8 9 4 3 0 O0 6 , 6 5 7 0 6 0 0 t

6 . 5 9 4 6 5 1 4 7 0 C4

R POTSR 0"00021659 33.97290538 0,00023056 33,97115726 0"00024543 33,96928357 0,00026126 33.96728400 0 " 0 0 0 2 7 8 1 1 33,9~515281 0.00029604 33.96288210 0.00031514 33.96046292 0 ~0033546 33.95788558 0"00035710 3 3 . 9 5 5 1 3 9 7 0 0"00038013 33.95221423 0,00040465 33.9&909736 0,00043074 3 3 . 9 4 5 7 7 6 5 2 0 "00045852 3 9 , 9 4 2 2 3 8 3 0 0"00048810 3 3 . 9 3 8 4 6 8 3 8 0.00051957 33.934451~1 0.00055308 33.9~017142 0,00058876 33,92561075 0.00062673 33.920~5100 0"00066715 33.91557241 0 " 0 0 0 7 1 0 1 7 33.910C5392 0"00075598 33.90417306 0,00080473 33.8~790585 0"00085663 33,89122671 0"00091188 33°88410835 G.00097069 3 3 . 8 7 6 5 2 1 6 5 C,00103330 3 3 . 8 6 8 4 3 5 5 3 0.00109994 33.859~1684 C,00117088 3 3 , 8 5 0 ( 3 . 0 1 8 0.00124639 33.8~083779 0.00132678 33.83039939 0 . 0 0 1 4 1 2 3 5 33o819271~8 0 "00150344 3 3 ° 8 0 7 4 0 9 6 8 0,00160040 33.7~476352 C°00170362 3 3 , 7 8 1 2 8 1 2 9 0.00181349 33.76690726 0,00193045 33.75158199 0,00205496 33.73524209 0,00218749 33.71781995 0.00232857 33.69924350 O.00247875 33.679435~2 0,00263862 33.65831536 0,00280879 83,63579461 0,00298995 33.61178084 0.00318276 33.58617524 0.00338805 33.55887271 0,00360656 33.5297615C 0,00383917 33,49872289 0,00408677 33.4~563088 0 , 0 0 4 3 5 0 3 5 33.43035176 0"00463092 33.392~4388

R POT~R 0°0C492959 3 3 . 3 5 2 6 5 7 2 5 0,00524752 33.30993325 0,00558595 33,26440439 0.00594622 33,21589397 C.00632972 3 3 , 1 6 4 2 1 5 9 1 0.0C673795 3 3 , 1 0 9 1 7 4 5 3 0,0C717251 3 3 , 0 5 0 5 6 4 4 ~ C.0C783509 3 2 . 9 8 8 1 7 0 4 5 0.00812752 32.92176753 0,00865170 32.85112088 0.00920968 32.77598604 0.CC980366 3 2 , 6 9 6 1 0 9 1 1 0,01043594 32,61122697 0 ° 0 1 1 1 0 9 0 0 32.521C6773 0.01182547 32.~2535104 C.C1258814 3 2 . 3 2 3 7 8 8 6 4 C.01340001 3 2 . 2 1 6 0 8 4 8 7 0,01426423 32°10193718 C.01518420 31.98LC3673 0.016163~9 31.85348884 C.01720595 3 1 . 7 1 7 7 1 3 4 9 C.01831564 3 1 . 5 7 4 6 4 5 6 8 C.01949690 3 1 ° 4 2 3 5 3 5 6 6 0 , 0 2 0 7 5 4 3 4 31.26404911 C.02209288 3 1 . 0 9 5 8 4 7 1 5 C.02351775 30°91858638 0.02503451 30°73191886 0=02664910 3 0 . 5 3 5 4 9 2 4 1 C.02836782 3 0 . 3 2 8 9 5 1 2 7 C,03019738 3 0 , 1 1 1 ~ 3 7 5 7 0 . 0 3 2 1 4 4 9 5 29.884C9395 C.03421812 2 9 ° 6 4 5 0 6 7 9 0 0.03~2500 29.39451820 0.03877421 29.13212395 0.04127493 2 8 . 8 5 7 5 9 6 4 4 0°04393695 28.57069312 0.04677062 2 8 . 2 7 1 2 3 3 0 0 C°04@78707 2 7 , 9 5 9 1 0 9 9 5 0.05299806 27.63430102 0.05~41614 17.29686333 0,~6005467 26.9469161~ C.083~2786 26°58460453 C,08805085 26.21005013 C.07243976 25,82329901 0.07711172 25,42~283~ 0.08208500 25.01281252 C.08737903 24.58859679 C°09301449 24.15130~7~ 0.0990134~ 25,70062513 0o105~9922 23,23634269

39

R POT~R R 2°55358946 0.11219689 22,75837302 0.11943297 22,26678967 2.71828183 2,893595?4 0,12713573 21,78181405 0.13533528 21,24378754 3,08021685 3.27887377 0.14406366 20.71312853 0.15335497 20.17027854 31°10908815 0,16324551 19,61568007 0.17377394 19,0497681~ 0.18498140 18.47300251 0.19691188 17,88595935 0.20961139 17o28947379 0 . 2 2 3 1 3 0 1 6 16o68478961 0.23752082 16.07367292 0°25283960 15.45837232 0 . 2 6 9 1 4 6 3 5 14.84134997 0.28650480 14.22482123 0.30498277 13,61028882 0,32~65247 12,99842229 0.34559075 12.38934753 0,36787944 11.78325199 0°39160563 11.18091681 0.41686202 10.58401222 0.&4374731 9,99508243 0.47236655 9,41728956 0.50283t58 8.85406478 0,53526143 8,30868511 0,56978282 7.78395280 0.&0653066 7.28191657 0.64564853 6,80376890 0.68728928 6,34986091 0,73161563 5,91985134 0.77880078 5.51300359 0.82902912 5.12848031 0.88249690 4,76573112 0.93941306 4,42466646 1.00000000 4,10572826 I.~6449446 3.80954246 1,13314845 3.53639734 !,20623025 3.28563427 1.28~02542 3.05544403 !o36683794 2.84316879 1,45499141 2,64592342 I,54883030 2,~6120227 1 . 6 4 8 7 2 1 2 7 2.28713802 ~.75505466 2.12256499 1.8682~596 1.96682819 !,98873747 1°81960284 2,~170n002 ],68072056 2,25~53~79 1,55003344 2.39887529 1,42733871

POT~R to31238710 1.20489663 I,I0461840 1.024t6058 1.0o0o0000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

BRgMI~E NUCLEAR CHARGE= 3 5 . 0 SHELL 1151/21 (2Sl/2! (2P1/2) (2P3/2) (3Sl/2) (3P1/2) (3P3/2) (3D3/21 (3D5t2) (451/2) (4P1/2! (4P3/2l TOTAL

¢ 2 2 2 4 2 2 4 4 6 2 2 3 35

R 0,C0000952

8ADIUS=4 . 7 8 3 5 FERMI SURFACE THICKNESS=O=5666 FERMI

EEESGY EIGENVALUES ELECTRCE VOLTS RYEEESGS 1.34352919D 04 9 . 8 7 5 0 4 2 7 6 0 02 1.76924023D 03 1 . 3 ~ 0 4 0 5 1 6 0 02 1 . 6 0 2 2 1 1 0 1 ~ 03 h 1 7 7 6 3 7 4 0 £ 02 1.553519~9C 03 1 , 1 4 1 8 4 8 6 8 0 02 2 , 5 1 5 2 8 5 7 3 0 02 1, E4875433D O1 1.918584550 C2 1 . 4 1 0 1 7 4 3 8 0 01 1.84728835C 02 1.35777113D 01 7 , 9 5 4 7 2 4 3 8 ~ 01 5 . 8 4 6 7 8 3 5 2 0 O0 7 . 8 3 7 3 7 E 9 3 0 O1 5 . 7 6 0 5 3 2 2 4 0 O0 2=41839372D Ol 1 , 7 7 7 5 3 7 9 6 0 O0 1.16000E130 01 8.526148858-01 1,1031~592~ O1 8.10E20724D-01 5.19959773003

FGT~R 5=05951591 5.98328589 0.00001078 5,72741333 0.00001148 6=09310312 0.00001222 6.48161564 10=00001301 6.89426567 0. CCC01385 7.33242039 0,00C01474 7=79149608 0.00001569 8=29095328 0.00001670 8.81428987 0.00001778 9.36903183 0.00001893 9.95672094 0 , 0 0 0 0 2 0 1 5 10=57889876 0.00002145 11.23708622 0.00002283 11.93275750 0.00002430 12,66730738 0,00002587 1~,44201028 0.0000275* 14o25796947 0,00002931 15,11605425 0,00003120 16.01682272 0 . 0 0 0 0 3 3 2 2 16=96042718 0,00003536 17.94549876 0.00003764 18.97400748 0~00004007 2 0 . 0 4 1 0 9 3 3 9 0.00004265 21.14486416 0=00004540 2 2 . 2 8 1 1 5 4 9 2 0.00004833 23.44424725 0.00005144 24=62f54713 0.00005476 25.81822920 0.C0005829 27e00686809 0,00006205 28,17710512 0,000066~6 29.3104~744 0 . 0 0 0 0 7 0 3 2 30~38537983 0=00007485 31=37809030 0 . 0 0 0 0 7 ~ 6 8 ~2=2E423405 0~00008482 3 3 . 0 2 2 1 3 7 ~ 1 0.00009029 33.63735190 0.000096;11 3 4 . 1 0 7 2 5 0 1 3 0.00010231 34.44306959 0.0001C891 3 4 . 6 6 7 3 2 9 9 4 0=00011593 34=80758023 0,00012341 34.88998498 0.00013137 34=93552065 0=00013984 3 4 . 9 5 9 0 7 3 2 2 0.00014886 34.97027415 0.00015866 34.97490413 0,00016868 34.97620950 0=00017956 3 4 , 9 7 5 9 0 1 0 0 0.00019114 34.97482360 0.C0020347 3 4 . 9 7 3 3 ~ 6 5 0

O. CCCOIOI3

RADIAL EXPECTATION VALUES (80HRUNITSI II(R~R*RI fir R RtR R~R~R~R 0.0 3 5 . 7 3 2 1 3 0 . 0 4 2 6 ~ 3 2=448150-03 1 . 5 4 3 1 8 0 - 0 5 C.O 8.00338 0.1882104,182220-02 3.0~6480-03 C,D 7.98394 0.161437 3.198510-02 2.062110-03 1 . 3 2 5 4 2 0 O~ 7.72014 0.165322 3.341470-02 2.231070-03 ~.0 2.63700 0.545089 3.4!708C-01 1,849~50-01 O,O 2.52758 0.5481053.518000-01 2,087800-0! 1.95926~ 02 2.46441 0.558353 3.649010-01 2.245010-01 2.543E90 O1 2.21995 0,569563 4.003080-01 3.428550-01 2 . 4 5 9 3 2 0 O1 2.20336 0.573440 4.056990-01 3.521240-'01 O.O 0.826C8 1.6184823.006!80 O0 I°47292~ Ol 0.0 0,67396 1.9807734=6A16!D O0 4 ° 0 2 4 0 2 0 O! 1 . 5 5 8 3 6 0 O1 0.65633 2 . 0 3 0 7 2 5 4 . 8 8 7 1 2 0 O0 ~ . 4 9 3 1 8 0 O1

7,07420869004

R POT*R 0,00021659 34.971(9489 0,00023056 34.96987125 0,00024543 34,96791421 D,00026126 3 4 , 9 6 5 8 2 4 9 2 0,00027811 34.9E359783 0,00029604 34.9E122482 0,00031514 34.9~869E56 0.00033546 34.956002~1 0,00035710 34.95313304 0 . 0 0 0 3 8 0 1 3 34=950¢7536 0.00040465 34.94681755 0 , 0 0 0 4 3 0 7 4 34.9~334E43 0 , 0 0 0 4 5 8 5 2 34=939647~7 0.00048810 34.93570720 0.00051957 34.93150817 0.00055308 34*92703384 G,00058876 3 4 , 9 2 2 2 6 6 0 7 0.00062673 34,91718547 0,00066715 34.~I177138 0.00071017 34°90600177 0.00075598 34.89985312 0,00080473 34,89330034 0.00085663 34.886316~6 0.00091188 34.87887353 0 , 0 0 0 9 7 0 6 9 34=87094046 0.00103330 34.86248495 0 . 0 0 1 0 9 9 9 4 34=85347229 0.00117088 34.8~3865~5 0,,00124639 34=833~2494 0,00132678 34.82270858 0.00141235 34.81107139 0.00150344 34.79866538 0 , 0 0 1 6 0 0 4 0 34=78543932 0.00170362 34.77133859 0.00181349 34.75630490 0 . 0 0 1 9 3 0 4 5 34=74027808 0.00205496 34.72318584 0.00218749 34.704~6350 0.00232857 34.6~553371 0 . 0 0 2 4 7 8 7 5 34=6E481618 0.00263862 34.64272535 0 . 0 0 2 8 0 8 7 9 34=61917013 0.00298995 34.59405355 0 . 0 0 3 1 8 2 7 8 34=56727243 0 . 0 0 3 3 8 8 0 5 34,538717C3 0,00360656 34.50827076 0 . 0 0 3 8 3 9 1 7 34=47580977 0 . 0 0 4 0 8 6 7 7 34.4~1202E5 0.00435035 34.40431006 0,00463092 34.3~498441

R POT*R 0.00492959 34.32306954 0.00524752 34.27840038 0=00558595 3 4 . 2 3 0 8 0 2 7 3 0 , 0 0 5 ~ 4 6 2 2 34=18009293 0.00632972 34.12607773 0.00673795 34.06855403 C.007t7251 34°00730886 0=~D7E3509 33,94211921 0,C0812752 33,87275211 0.00865170 33,79896470 0.00920968 33.72050432 0.CC980366 3 3 . 6 3 7 1 0 8 8 2 0=01043594 3 3 , 5 4 8 5 0 6 7 7 D.ClllOgO0 33.45441793 0,01182547 33.35455359 0.01258814 33.24861714 C.01340001 33=13630452 0,01426423 33.01730481 0,01518420 32,89130072 0.01616349 32.75796905 0.01720595 32.61698110 C.01831564 3 2 . 4 6 8 0 0 2 9 9 C,01949690 3 2 . 3 1 0 6 9 5 8 2 0.02075434 32.14471579 0.02209288 31.96971415 0.02351775 31.78533727 0.02503451 31.59122672 0.02684910 31.387C1976 0,02836782 31,17235034 0.03019738 30,9468511E 0.03214495 30.71015712 0.03421812 30.46191062 0.03642500 30.20176936 0.03877421 29.92941673 0=0~127493 2 9 . 6 4 4 5 7 4 8 5 C=0~393693 2 9 . 3 4 7 0 1 9 2 1 0,0467f062 29.03659346 0.04978707 28.71322020 0 . 0 ~ 2 9 9 8 0 6 28.37690/+17 0.0E6~1614 28.02772139 0.080C5467 2 7 . 6 6 5 7 9 2 2 2 0.0~392786 27.29123748 0.0E805085 26.90412631 0.07243976 26.50443046 0.C7711172 26.09199971 0.08208500 25.66657091 C.08737903 2 5 . 2 2 7 8 0 9 1 5 0.09301449 24.77537210 0.09901341 24.308~7658 C.1C539922 2 3 . 8 2 8 4 5 6 2 6

40

R pOT~R R 0.11219689 23.33379265 2 . 5 5 3 5 8 9 4 6 0,11943297 22.82512314 2.71828183 0.12713573 22,30271984 2.89359594 0.13533528 2!.76695361 3.08021685 0.14406366 21.21824861 3.27887377 0.15335497 20.65704242 31.10908815 0.16324551 20°08377080 0.17377394 14.49888296 0.18498140 18.90291558 0,19691168 18.29660550 0.20961139 17.68104880 0.22313016 17.05782770 0°23752082 16.42904091 0.25283960 !5.79712693 0.26914635 15.16445700 0.28650480 14.53286362 0.30498277 13.90334914 0 . 3 2 4 6 5 2 4 7 13o27625410 0.34559075 12.65174707 0.36787944 12.03042488 0.39160563 11.41368625 0.41686202 10.80381663 0,44374731 !0.20381185 0.47236655 9.61701669 0.50283158 9.04674612 0.53526143 8.49587859 0,56978282 7.96659887 0.60653066 7.46021991 0.64564853 6.97719597 0,68728928 6=51728139 0.73161563 6.07980123 0.77880078 5.66406744 0.82902912 5.26970867 0.88249690 4.89700066 0.93941306 4.54679115 1=00000000 4.22015558 1,06~49446 3.91761310 1.13314845 3.63846858 1.20623025 3.38063039 1.28402542 3.14112534 1.36683794 2.91694034 1.45499141 2.70563750 1,54883030 2.50564828 1.64872127 2.31614716 1=75505466 2.13686431 1.86824596 1.96777046 1.98873747 1.80890845 2.11700002 1.66021173 2.25353479 1.52147218 2.39887529 1.39232670

POT*R 1.27231528 1.16095697 ~.05923445 1.00437315 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

KRYFTCM NUCLEAR CHARGE= 36.0 SHELL (1Sll2) (2S1/2l (2P1/2) (2P3/2) (3S1/2) (3P1/2) (3P3/2) (3D312) I30512I 14S1/2) (4Pl/2) (%P312) TOTAL

2 2 2 % 2 2 4 4 6 2 2 4 36

R 0e00000789 0,00000840 0.¢0C08894 0.C0800952 0,00001013 0,00001078 0,0000114~ 0,00001222 0.00001301 0,00001385 0,00001474 0,00801569 0,00001670 0.0CC01778 0=0000¢893 0,00002015 0=00C02145 0,00002283 0,00002430 0=00002587 0,00002756 0,00002931 O. 00003120 0,00003322 0,00003536 0, C000376~ 0,00C04007 O° 00004265 0,00004540 0,C0004833 0,00005144 0,00005476 0,00005829 0,00006205 0,000066C6 0,00007032 0. CCE07485 0,00807968 0,00C08482 0.00009029 0,00G09611 0.00CI0231 0. C0010891 0,00011593 0,00012341 0,00013157 0,00C13984 0,00C14866 0.00015846 0,00016868

RADIUS=4.7033 FERMI SURFACE THICKNESS=O,5666 FERMI

E~ERGY EIGEMVALUES R¥CSERGS E L E C T R C NV O L T S 1 , 0 4 9 5 6 9 0 0 0 03 1.42797011C 04 1 , 3 9 8 2 9 2 2 9 0 02 1 , 9 0 2 4 1 8 6 1 0 03 1°2704%2%60 02 I , 7 2 8 4 7 5 0 8 0 03 1 , 2 2 9 9 1 9 8 9 D 02 1 , 6 7 3 3 4 2 9 1 0 03 2 , 0 4 5 2 4 0 5 8 0 01 2 = 7 8 2 6 1 ! 1 7 0 02 1,581759690 Ol 2 , 1 5 2 0 3 1 5 1 0 ¢2 1 , 5 2 1 1 2 7 5 8 0 01 2 , 0 6 9 5 3 9 7 0 0 02 7, C07978890 O0 9 , 5 3 4 5 6 5 5 1 0 01 6o90%9373|D O0 9 , 3 9 4 3 7 4 3 5 0 O1 2 , 0 1 9 2 1 5 6 9 0 O0 2,7%7203530 C1 9,687%87970-01 1 , 3 4 5 2 2 2 4 0 0 01 9=35521%270-01 1 , 2 7 2 8 0 4 9 7 0 01 5 . 5 6 6 6 7 6 3 7 0 03

FCT~F 4,38071366 4,661685%7 4,~6045672 5,27810907 5,61578021 5,97466477 6=35601449 6,76113787 7,19139885 7,64821446 8,13305100 8=64741860 9,19286358 9,77095616 10,38328697 11,03142956 11*71693796 12,44130840 13,20594571 14,01211889 14~86090608 15=75312664 16°66925761 17,66933175 18°6~28132% 19,75844726 20°86407887 22.,00643669 23,18087734 24,38108822 25°59875061 26,82317345 28,04092581 29,23552803 30,38731872 31,47370788 32.47014384 33,35224253 34.09q36634 34.69933695 35.15261997 35,47336613 35,66584640 35,817~5014 35,89524717 35.93781907 35,~5975289 35.97010750 35.~7430315 35,97537916

RADIAL EXPECTATION VALUES (BOHRUNITS) I/(RtR*R} 1/R R R=R R~R~R*R 0.0 36,63761 0,0%1388 2 . 3 0 6 7 2 0 - 0 3 1 , 3 7 0 7 5 0 - 0 5 C,O 8,27611 0o1822%5 3,921%00-02 2 , 6 5 9 ! 5 0 - 0 3 0,0 8,25822 0,156119 2,991010-02 1,802010.-03 1,45646D 08 7,96910 0 , 1 6 0 1 0 1 3 , 1 3 2 7 0 0 - 0 2 1.958530--03 0,0 2=74587 0 . 5 2 4 3 3 8 3 . 1 5 9 7 5 ~ - 0 1 1 , 5 7 4 8 7 0 - 0 1 0,0 2,63911 0.525249 3,227280-01 1,7%6210-01 2 , 2 0 1 1 3 0 02 2.56985 0.535%87 3,3524%D-01 1 . 8 8 2 8 5 0 - 0 1 2 . 9 3 3 4 6 0 01 Z . 3 3 8 6 0 0 , 5 3 7 7 1 4 3,5%7750-01 2,635670"-'01 2 , 8 3 1 0 4 0 O1 2=32047 0 , 5 4 1 4 5 8 3 . 5 9 6 3 1 0 - 0 1 2 , 7 0 7 % 2 0 - 0 1 C,O 0,88142 1 . 5 2 2 3 5 4 2 , 6 5 5 7 8 0 O0 1,1%0190 01 0,0 0,73141 1 . 8 2 9 0 3 2 3,9%2810 O0 2 . 8 5 8 3 9 D O1 1 . 9 2 6 6 6 0 01 0,71150 1 , 8 7 6 5 4 2 %,15784D O0 3,20%41D 01

7 , 5 7 3 9 0 2 3 1 6 04

R POT~R 0.00017956 35.97493588 0,0001911% 3 5 , 9 7 3 7 6 3 1 8 0,00020347 35,97222450 0,00021659 35,97047362 0,00023056 35,96856823 0,00024543 35,96652496 0,00026126 35,96434401 0,00027811 35,96201928 0,00029604 35,95954219 0"0003151% 3 5 , 9 5 6 9 0 2 ~ 7 0 , 0 0 0 3 3 5 4 6 35,9~4091C2 0,.00035710 3 5 , 9 5 1 0 9 5 0 2 0.00038013 35,94790286 0,000%04H55 3 5 , 9 4 4 5 0 1 ~ 6 0°00043074 35,94067765 0 , 0 0 0 4 5 8 5 2 35,937C1618 0.00048810 8 5 , 9 3 2 9 0 1 6 0 0,00051957 35,92851723 0,00055308 35,92384528 0,00058876 35,91886676 0,00062673 35,91356144 0,00066715 35.90790771 C,0007 1017 3 5 , g 0 1 8 8 2 5 5 0,00075598 35,89546138 0,00080473 35,688617~6 0,00085663 35,88132434 0"00091188 35,87355064 0 , 0 0 0 9 7 0 6 9 35~86526503 0"00103330 35,856433~2 0,00109994 35,84701983 0,,00117088 3 5 , 8 3 6 9 8 5 2 9 0 , 0 0 1 2 4 6 3 9 35,826.28858 0,00132678 35,814885~6 0,00141235 35,80272~52 0.00150344 35,78976998 0.00160040 35,77595356 0.00170362 3 5 , 7 6 1 2 2 3 1 5 0.00181349 35,74551787 0.00193045 35,72877279 0,00205496 35.71091867 0,00218749 35,69188168 0,00232857 35.67158316 0.00247875 35°64993929 C , 0 0 2 6 3 8 5 2 35.62686077 0"00260879 35.60225255 0"00298995 35.57601347 0.00318278 35,548C3590 0,00338805 35,51820546 0.00360656 35.4664CC61 0.00363917 35.4~249234

R POT~R 0o00408677 3 5 . 4 1 6 3 4 3 7 7 0,00435035 35.37780988 0,00463092 35,33673709 C,0C492959 3 5 , 2 9 2 9 6 3 0 3 0 , 0 0 5 2 4 7 5 2 35,2%631613 0°00558595 35,19661546 0 , 0 0 5 9 4 6 2 2 35.1%367039 0,00632972 35,08728046 0.0C673795 3 5 , 0 2 7 2 3 5 1 7 0,00717251 34,96331392 0.00763509 34,89528594 0,00812752 34,62291035 0,00865170 34.74593621 0 . 0 0 9 2 0 9 6 8 34°66410275 0,00960366 34.57713959 C,01043594 34,48~76706 0,01110900 34,38669659 0,01182547 34,28263120 0,012~8814 34,172265~3 C,01340001 3 4 . 0 5 5 2 8 8 3 9 0,01426423 33,93137927 0,01518420 33,80021260 0,01616349 33,66145721 0 , 0 1 7 2 0 5 9 5 33,51%77505 0,0183156% 3 3 . 3 5 9 8 2 3 4 1 0,01949690 33,19625411 C,02075434 33,02371364 C , 0 2 2 0 9 2 8 8 3Z°84184326 E,02351775 32,65027897 0 ° 0 2 5 0 3 4 5 1 32,~¢J~.865181 0,02664910 32,23658857 C,02836782 3 2 , 0 1 3 7 1 3 3 3 ~,03019738 3t,77965007 0 , 0 2 2 1 4 4 9 5 31,53%02708 C,03421812 3 1 , 2 7 6 4 8 3 4 0 0.03642500 31,00667789 0.03877421 30.72430094 0,04127%93 3 0 , 4 2 9 0 8 8 3 3 C,04393693 3 0 . 1 2 0 8 3 6 2 0 C,G4677062 29°79941388 C,04978707 2~°46477163 C,05299806 29.11693671 0,05~4!614 28,75599513 C.0E005467 28,38205527 0.0~392786 27.99519965 0,068C5085 27.59543418 0.C7243976 27*18265217 0 . 0 7 7 1 1 1 7 2 26,7566265A C.C82C8500 26,31703564 C.C~7~7903 2 5 , 8 0 3 5 1 8 3 1

41

R POT*R R 0.09301449 25.39573985 2*I1700002 0.09901341 24.91345685 2,25353479 0,10539922 24.41655985 2,39887529 0,11219689 23.90509504 2,55358946 0,11943297 23,37925466 2,71828183 0,12713573 22.83935027 2.89359594 0.13533528 22.28576981 3.08021685 0.1%406366 2 1 . 7 1 8 9 3 5 9 5 2 0 , 0 8 5 5 3 6 9 2 0 , 1 5 3 3 5 4 9 7 21,1392799% 0.!6324551 20.5%724127 0.17377394 19.94332005 0,18498140 19,32816870 0,19691168 18,70274120 0.20961139 ]8.068%3104 0.22313016 17,42715628 0,23752082 16,78126553 0,25283960 16,13322129 0,26914635 15.48513t81 0,28650460 14.83835781 0,30498277 !4.19350525 0,324652~7 13.55079749 0,34559075 12,91067751 0.36787944 12.27426623 0.39160563 11.64355499 0.41686202 1 1 , 0 2 1 3 2 1 0 2 0,4437%731 10.%1079748 0,47236655 9.81529775 0°502831 58 9,23779129 0,53526143 8.6806067% 0,56978282 8.14521160 0.60653066 7,63220533 0,64564853 7.14144650 0.68728928 6.67236095 0.73161563 6.22435935 0.77880078 5.79725844 0.82902912 5.39161456 0,88249690 5.00868349 0.93941306 4.64995065 t.090O~O00 4.3162089% 1.064%9%46 4.00676499 !,!3~14845 3,71931871 1 , 2 0 6 2 3 0 2 5 3,45066956 1.28402542 3.19772649 Z.3668379% 2,95819726 1,45499141 2,73080767 1.54883030 2.51511672 1 , 6 4 8 7 2 1 2 7 2,31121368 !,75505466 2.1!937940 1 . 8 6 8 2 4 5 9 6 1.93984610 1.98873747 1.77263942

POT~R 1.61751643 1.47398862 1.34138300 1,21895788 1,10601279 1.02106164 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

RUBIDIUM NUCLEAR CHARGE= 37~0

SHELL (1S1/2| (2S1/2) (2P1/2] (2P3/2! (3S1/2! (3P1/2| (3P3/2! (303/21 (3D5/21 (4Sl12l (4P1/2) (4P3/21 (5Sl/2| TOTAL

Q 2 2 2 4 2 2 4 4 6 2 2 # 1

37

R 0.00000789 0.00000840 0.00000894 0.00000952 0.00001013 0.00001078 0.00001148 0.00001222 0.00001301 0.00001385 0.00001474 0.00001569 O.O00016TO 0.00001778 0.00001893 0.00002015 0,00002145 0.00002283 0,00002430 0.00002587 0,00002754 0.00002931 0,00003120 0.00003322 0.00003536 0.00003764 0.00004007 0.00004265 0.00004540 0.00004833 0.00005144 0.00005476 0,00005829 0,00006205 0.00006606 0*00007032 0.00007485 0.00007968 0.00008482 0.00009029 0.00009611 0.00010231 0.00010891 0.00011593 0.00012341 0,00013137 0.00013984 0.00014886 0.00015846 0.00016868

RADIUS= 4 . 7 2 3 6 FERMI SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES RYDBERGS E L E C T R O NV O L T S 1 . 1 ! 4 1 8 8 9 4 0 03 1 . 5 1 5 8 8 7 4 8 0 04 1 . 5 0 5 3 7 8 8 4 0 02 2.0481130TD 03 1 . 3 7 2 3 8 8 7 8 0 02 1.86717~11D 03 1 . 3 2 6 6 6 5 7 7 0 02 1.80496858D 03 2 . 3 0 2 5 0 7 7 8 0 01 3 . 1 3 2 6 3 0 9 2 0 02 1 . 8 1 3 7 2 9 3 1 0 O1 2 . 4 6 7 6 3 2 1 4 0 02 1 . 7 4 3 8 7 4 2 5 0 01 2 . 3 7 2 5 9 3 2 3 0 02 8 . 7 5 9 4 8 2 0 8 0 O0 1 . 1 9 1 7 5 3 8 2 0 02 8 . 6 3 7 3 4 5 3 2 0 O0 1 . 1 7 5 1 3 6 7 4 0 02 2 . 7 0 0 5 9 1 5 2 0 O0 3 . 6 7 4 2 3 5 7 9 0 01 1 . 5 2 4 2 0 0 7 1 0 O0 2 . 0 7 3 7 2 0 7 9 0 01 1 . 4 5 1 1 3 6 7 0 0 O0 1 . 9 7 4 3 1 5 0 1 0 Ol 2.959399510-01 4 . 0 2 6 3 5 1 8 1 0 O0 5 . 9 4 8 3 7 0 9 9 0 03

POT~R 4.48620813 4.77395926 5°07994201 5.40526486 5.75109386 6.11865354 6.50922719 6.92415649 7.36484026 7.83273208 8.32933655 8.85620372 9.41492145 10.00710504 10.63438355 11.29838213 12.00069931 12.74287836 13.52637117 14.35249325 15.22236789 16.13685722 17.09647750 18.10129545 19.15080210 20.24375982 21.37801816 22.55029366 23.75590936 24.98849144 26.23962427 27.49847385 28.75140655 29.98166195 31.16919570 32.29090112 33.32154683 34.23587659 35.01222447 35.63735952 36.11094256 36.44687365 36.66984723 36.80866774 36.88996997 36.93477623 36.95787464 36.96878890 36.97322156 36.97437137

(BDHR UNITS] RADIAL EXPECTATION VALUES I/R R R*R R~R~R~R I/(R*R~RI 37.94989 0.040200 2.176750-03 1.22134D-05 0.0 8.55107 0.176619 3.683130-02 2.34453D-03 0.0 8.53462 0.151112 2.802070-02 1.58060D-03 0.0 8.21852 0 . 1 5 5 1 9 1 2 . 9 4 2 5 7 D - 0 2 1 . 7 2 5 9 5 D - 0 3 1 . 5 9 6 1 9 0 03 2.85629 0.504920 2.928210-01 1.347160-01 0.0 2 . 7 5 2 0 7 0 . 5 0 4 0 2 0 2 . 9 6 8 7 4 D - 0 1 1o46896D-01 0.0 2.67631 0.514252 3.088540-01 1.588290-01 2 . 4 6 4 3 6 0 02 2.45696 0.509331 3.166900-01 2.058330-01 3 . 3 6 1 1 2 0 O1 2.43719 0.512966 3.211060-01 2.11479D-01 3 . 2 3 7 6 4 0 O1 0 . 9 5 2 8 4 1 . 4 1 1 6 3 0 2 . 2 6 9 7 1 0 O0 8 . 0 5 4 6 4 0 O0 0.0 0 . 8 2 1 6 2 1 . 6 2 0 7 6 2 3 . 0 3 9 5 0 D O0 1.55408D 01 0.0 0 . 8 0 1 4 2 1 . 6 5 6 3 3 2 3 . 1 7 5 8 4 0 O0 1.70173D 01 2.58094D01 0.24289 5.196894 3 . 1 1 0 4 7 0 01 1.59695D 03 0.0

8.09293718D 04

R 0.00017956 0.00019114 0.00020347 0.00021659 0.00023056 0.00024543 0.00026126 0.00027811 0.00029604 0.00031514 0.00033546 0.00035710 0.00038013 0.00040465 0.00043074 0.00045852 0.00048810 0.00051957 0.00055308 0.00058876 0.00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0.00091188 0.00097069 0.00103330 0.00109994 0.00117088 0.00124639 0.00132678 0.00141235 0.00150344 0.00160040 0.00170362 0.00181349 0.00193045 0.00205496 0.00218749 0.00232857 0.00247875 0.00263862 0.00280879 0.00298995 0.00318278 0.00338805 0.00360656 0.00383917

POT~R 36.97392292 36.97270774 36.97110849 36.96928714 36.96730449 36.96517813 36.96290838 36.96048889 36.95791074 36.95516375 36.95223~88 36.94911834 36.94579550 36.94225495 36.93848235 36.93446240 36.93017883 36.92561423 36.92075007 36.91556657 36.91004263 36.90415575 36.89788191 36.89119550 36.88406919 36.87647382 36.86837828 36.85976938 36.85055168 36.84074740 36.83029620 36.81915505 36.80727804 36.79461618 36.78111719 36.T6672534 36.75138113 56.73502115 36.71757774 36.69897881 36.67914747 36.65800181 36.63545459 36.61141286 36.58577773 36.55844394 36.52929960 36.49822578 36.46509617 36.42977674

R 0.0~408677 0.00435035 0.004630q2 0.00492959 0.00524752 0.00558595 0.00594622 0.00632972 0.00673795 0.00717251 0.00763509 0.00812752 0.00865170 0.00920968 0.00980366 0.01043594 0.01110900 0.01182547 0°01258814 0.01340001 0.01426423 0.01518420 0.01616349 0.01720595 0.01831564 0.01949690 0.02075434 0.02209288 0.02351775 0.02503451 0.02664910 0.02836782 0.03019738 0.03214495 0.03421812 0.03642.500 0.03877421 0.04127493 0.04393693 0.04677062 0.04978707 0.05299806 0.05641614 0.06005467 0.06392786 0.06805085 0.07243976 0.07711172 0.08208500 0.08737903

POT*R 36.39212538 36.35199155 36.30921596 36.26363021 36.21505657 36.16330763 36.10818615 36.04948480 35.98698609 35.92046221 35.84967511 35.77437648 35.69430788 35.60920099 35.51877784 35.42275118 35.32082485 35.21269430 35.09804702 34.97656311 34.84791569 34.71177140 34.56779077 34.41562850 34.25493363 34.08534962 33.90651436 33.71806019 3 3 . 51961400 33.31079776 33.09122952 32.86052550 32.61830351 32.36418830 32.09781924 31.81886060 31.52701449 31.22203516 30.90374348 30.57203726 30.22689417 29.86836066 29.49652524 29.11147527 28.71324654 28.30177830 27.87689031 27.43829228 26.98562453 26.51852145

42

R 0.09301449 0.09901341 0.10539922 0.11219689 0.11943297 0.12713573 0.13533528 0.14406366 0.15335497 0.16324551 0.17377394 0.18498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0.32465247 0.34559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.00000000 1.06449446 1.13314845 1.20623025 1.28402542 1.36683794 1.45499141 1.54883030 1.64872127 1.75505466 1.86824596 1.98873747

POT~R 26.03667669 25.53990008 25.02814784 24.50153106 23.96029506 23.40478563 22.83540624 22.25258297 21.65675535 21.04839912 20,42810876 19.79671420 19.15543839 18.50600386 17.85062830 17.19179965 16.53184860 15.87250760 15.21470946 14.55883928 13.90524920 13.25481739 12.60923789 11.97103074 11.34329922 10,72933653 10.13223151 9.55448254 8.99778974 8.46295667 7.95002793 7.45857301 6.98811902 6.53863650 6.11086963 5.70636386 5.32687860 4.97339902 4.64520008 4.33976687 4.05362361 3.78345152 3.52684355 3.28245092 3.04978257 2.82881370 2.61966266 2.42233713 2.23662609 2.06210226

R 2.11700002 2.25353479 2.39887529 2.55358946 2.71828183 2,89359594 3.08021685 3.27887377 3.49034296 3.71545074 20.08553692

POTSR 1.89820408 1.74440329 1.60037106 1.46616527 1.34234721 1.23002793 1.13069904 1.04651621 1.00362193 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

STRE~TIUM NUCLEAR CHARGE= 38.Q SHELL (1S1/2) (291/27 (2P1/2) (2P312| (391/27 (3Pl/2) (3P3/2l (3D312) (30542) (451/2l 14Pl/2l (4P3/2) (59112} TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 2 38

R O. 00000789 0.00000860 0.000DC894 0.00000952 0,00001013 0,0C001078 0.00001148 0,00001222 0,00001301 0,00001385 0.00001474 0.00001569 0.00001670 0.00001778 0,00001893 0.00C02015 0.00002145 0,00002283 0.00002430 0,00002587 0,00002754 0.00002931 0,00003120 0.00003322 0.00003536 0.C000376% 0.00004007 0.00004265 0°00004540 0.00004833 0,00005144 0, C0005476 0.00005829 0.00006205 0.00G06606 0.00007032 0.00007485 0,00007968 0,00008482 0.00009029 0,00C09611 0,00010231 0, C0010891 0, CCCl15~3 0.00012341 0,00013137 0.00013984 0.0CC14886 0,00015846 0.00016868

RADIUS= 6 . 7 4 7 3 FERMI

SURFACE THICKNESS=O.S666 FERMI

EMERGY EIGENVALUES RYCEERGS ELECTRON V O L T S 1o180909120 03 1, 606662280 04 1°61717991D 02 2 , 2 0 0 2 2 1 7 8 0 03 1 , 4 7 ~ 0 1 2 6 0 0 02 2=012241010 03 1 . 4 2 7 5 9 0 3 1 0 02 1 , 9 4 2 2 7 9 4 4 0 03 2,57540550D 01 3 , 5 0 3 9 1 6 4 5 0 02 2 . 0 6 0 9 8 9 5 7 0 01 2 , 8 0 4 0 3 8 1 3 0 02 1 . 9 8 0 8 3 8 6 3 0 01 2 , 6 9 4 9 9 0 3 7 0 02 1 , ~ 6 5 0 2 5 7 1 0 Ol 1 . 4 4 8 9 9 9 4 3 0 02 1 , 0 f i 0 ~ 5 2 3 4 0 01 1 , 4 2 9 4 4 4 0 3 0 02 3 . 4 1 1 3 0 9 6 8 0 O0 4 . 6 4 1 1 8 ~ 1 6 0 01 2 , 0 9 3 7 7 8 9 9 0 O0 2 , 8 4 8 6 4 9 1 3 0 01 1 . 9 9 8 6 8 5 3 1 0 O0 2 , 7 1 9 2 7 1 3 2 0 O1 3.356620930-01 5 . 1 1 0 9 9 5 4 8 0 O0 6 , 3 4 4 5 5 7 1 9 0 03

FCT~R 3,36845377 3.58510398 3.81560394 4.06082151 4.32167~32 4.59913687 4.89423278 5,2¢804668 5,54172099 5.89645847 6°27352335 6.67424193 7°100Q0266 7.55225516 6,03250856 8.54232809 9.08333035 9,65717631 10.26556288 10,91020524 11.59283038 12.31514571 13.07881706 13o88543335 14.73646354. 15.63320365 16~57670933 17.56771~78 18,60653136 19.69292372 20,82595834 22.00381861 23.22358020 24.48093886 25.76988265 27.08230019 28,~0751876 29.73177266 31.03762009 32,30336900 33.50287131 34,6C465901 35.57541550 36.38218554 37.00182013 37.43221424 37,6~867783 37.84566106 37.91861295 37.95138416

RADIAL EXPECTATION VALUES (BOHRUNITS| II(R*R~RI IIR R R*R R~R*R*R 0.0 39,06820 0.039074 2.057090-03 1.091430-05 0,0 8.82822 0=171304 3 . 4 6 4 9 4 0 - 0 2 2.07392D--03 0.0 8 . 8 1 3 2 4 0.146389 2 . 6 2 9 5 7 C - 0 2 1 . 3 9 1 2 5 0 - 0 3 1 , 7 4 4 9 5 0 03 8.~6842 0.150565 2,768920-02 1.526510-03 C,O 2.96828 0.486721 2,719360-01 1.157470-01 0,0 2.86643 0,484260 2.738090-01 1.242710-01 2 . 7 5 0 0 7 0 02 2,78371 0 . 4 9 4 4 9 6 2 . 8 5 3 0 0 0 - 0 1 1.347480-01 3,82848E 01 2,575C1 0.483923 2.84615D-01 1 , 6 3 3 6 7 0 - 0 1 ~ , 6 8 0 5 4 0 01 2.55345 0,487475 2,88676D-01 1.679080-01 0,0 1 , 0 2 3 6 8 1 , 3 1 9 4 2 6 1.97700C O0 6 , 0 0 8 2 3 0 O0 C.O 0.90113 1 . 4 8 1 9 1 5 2 . 5 2 4 9 3 0 O0 1 , 0 3 6 1 9 0 01 3,26928D O1 0*87911 1 , 5 1 3 4 4 2 2.63389D O0 1 . I 2 9 0 8 8 01 O,O 0 , 3 0 2 2 7 4 , 2 6 6 1 8 0 2 ° 1 0 3 0 8 0 01 7 . 4 0 8 6 5 D 02

8,63196039004

R POT*R 0,00017956 37,96445327 0.00019114 37.96860007 0*00020347 37.96895458 0,00021659 37.96776117 0,00023056 37.96592560 0*00024543 37°96378250 0,00026126 37.96146174 0 .00027811 3 7 . 9 5 8 9 3 1 5 8 0,00029604 37,9r:625268 0.00031514 37.95339772 0.00033546 37.95035526 0,00035710 37.94711335 0,00038013 37.94365890 0.00040465 37.939~7793 0.00043074 37.93805553 0.00045852 37.93167579 C,00048810 3 7 , 9 2 7 4 2 1 7 4 0 , 0 0 0 5 1 9 5 7 37,9226753O 0,00055308 37,91761715 0*00058876 37.91222672 0,00062673 37.90648204 0,00066715 37.90035968 0.00071017 37.89383464 0,00075598 37.88688027 0*00080473 37°87946812 C.00085663 3 7 , 8 7 1 5 6 7 6 2 0.00091188 ~7.863146~8 0,00097069 37.8~417t06 0,00103330 37.84460317 0.00109994 37.83440397 C,00117088 37.823~3148 0*00124639 3 7 . 8 1 1 9 4 0 9 0 0.00132678 37.79958444 0*00141235 37,78641111 0.00150344 37.77236651 0.00160040 37,7~739262 0,00170362 37,7~142754 0,00181349 37°72440~28 0,00193045 37.70625547 0*00205496 37.68690309 0*00218749 37.66626818 0 . 0 0 2 3 2 8 5 7 37,64426557 0,00247875 37,62080463 0.00263862 37.59578847 0,00280879 37,56911459 0,00298995 37.54067357 0,00318278 37,51034915 0,00338805 37.478C1788 0,00360656 37o4~354864 0,003839~7 37.40660238

R POT~R C.00408677 37.36763172 0,00435035 37,32588063 C,00463092 3 7 . 2 8 1 3 8 4 0 4 0,00492959 37.23396762 0.00524752 37,18344741 0.00558595 37.12962962 0,00594622 37,07231036 0.0C632972 3 7 . 0 1 1 2 7 5 5 4 0,0C673795 36.94630068 0.C0717251 56,87715089 C.00763509 3 6 . 8 0 3 5 8 0 8 8 C,00812752 3 6 . 7 2 5 3 3 5 0 2 0.0C865170 36,64214750 0°00920968 36,55374256 0,00980366 36.45983476 0,01043594 36.36012941 0,01110900 36.25432291 0.Cl1825~7 36.14210327 0 , 0 1 2 5 8 8 1 4 36.0231506C 0.01340001 35.89713754 0°01426423 35,76372978 C.01518420 3 5 . 6 2 2 5 8 6 4 6 0,C1616349 3 5 , 4 7 3 3 6 0 4 5 0.01720595 35,51569862 0,01831564 35.14924195 0,01949690 34,97362556 0=02075434 3 4 . 7 8 8 4 7 8 6 9 0.02209288 34.59342482 0,02351775 34.38808184 C.02503451 3 4 . 1 7 2 0 6 2 8 9 C.02664910 3 3 . 9 4 4 9 7 7 7 4 C.02836782 3 3 . 7 0 6 4 3 5 5 4 0,03019738 33.~5604908 0.03214495 33.19344117 0.03421812 32.91825360 C.03642500 3 2 . 6 3 0 1 5 8 6 0 C.03877421 3 2 . 3 2 8 8 7 2 6 2 0,C4127493 3 2 , 0 1 4 1 7 0 7 2 0,0~3~3693 31.e8589971 0.04677062 31,343~8495 0.04978707 30.98842748 C.06299806 50.61928534 C,05641614 3 0 , 2 3 6 6 3 8 4 5 0,06005467 29.84054146 0 . 0 6 3 0 2 7 8 6 29°4309743~ 0,C~805085 2 9 . 0 0 7 6 0 6 7 3 0,07243976 28,57079006 C,C7711172 28.I1958336 C.08208500 27.65380553 0,08737903 27,17310270

43

R POT*R R 0,09301449 26.67720895 2 . 1 1 7 0 0 0 0 2 0.09901341 26.16599308 2,25353479 0.10539922 25.63947619 2,39887529 0.I1219689 25,09782779 2.55358946 0.11943297 24.54133686 2,71828183 0,12713573 23.97037378 2.89359594 0.13533528 23.38535192 3,08021685 0,14406366 22.786?0306 3.27887377 0,15335497 22,17488929 3,49034296 0.16324551 21.55045139 3,71545074 0.17377394 20,91411946 3,95507672 0.18498140 20.26694703 4.21015726 0,19691168 19.61045574 4.48168907 0 . 2 0 9 6 1 1 3 9 18o94668304 4.77073318 0.22313016 18.27806004 20.08553692 0.23752082 17°60706618 0.25283960 16.93575539 0,26914635 16.26544293 0.28650480 15.59673936 0,30498277 14.93000614 0.32465247 14.26589991 0.34559075 13.60580607 0.36787944 12,95194897 0,39160563 12,30723106 0.41686202 11.67490093 0,44374731 1I.05811120 0°47236655 10.45955914 0,50283158 9.88116753 0,53526143 9,32399413 0,56978282 8.78828574 0.60653066 8.27375573 0.64564853 7.78003466 0°68728928 7.30713864 0.7316t563 6,85592440 0.77880078 6.42806666 0,82902912 6.02556560 0.88249690 5.64958600 0 . 9 3 9 4 1 3 0 6 5.29947716 1 , 0 0 0 0 0 0 0 0 4.97259006 I.06~49446 4°66517969 !.13314845 4.37364773 1,20623025 4.09532062 1,28402542 3.82868221 1,36683794 3.57307044 1.454991#I 3,32836687 I,54883030 3o09~60181 1.64872127 2.87181368 !,75505466 2.65996573 1.86824596 2,45905481 1.98873747 2.26928765

POT*R 2.09125877 1,92609251 1.77534967 1.64067093 1.52309679 1.42236070 1,33662125 1.26284845 1.19766013 1.13804047 1.08176389 t.02890395 1.00150996 1,00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

YITRICM NtX;LEAR CHARGE= 3 9 . 0

SHELL 11Sll21 (2Sll2) (2P1/2) |2P3/2) 13Sll2| (3Pll2) (3P3/2) |303/2) (3D5/2| (4S1/2| (4Pll2) (4P3/2) (5S112) (40312) TOTAL

G 2 2 2 4 2 2 6 6 6 2 2 4 2 1 39

R O, C0000577 0,00000614 0, CCC00654 0,00000696 0,00000741 0,00C00789 0,00000840 0, CCCC0894 0,00000952 0,00001013 0,00001078 0,00001148 0°00001222 0,00001301 0.00001385 0,00001674 0.00001569 0,00001670 0,00001778 0,00001893 0*00~02015 0,00002165 0.00002283 0.00002430 0o0000~587 0~00002754 0*00002931 0,00003120 O. 0 0 0 0 3 3 2 2 0.00003536 O, 00003764 0,C0006007 0,00004265 0,00006540 0,00004833 O, 00005166 0,00005476 0,00005829 0,00006205 0.00006606 0,CC007032 0.C0007485 0, C00C7968 0,00008482 0, CC009029 0, CC¢C~611 0,00010231 0,00010891 0,00011593 0.00~123~1

RAOIU5=4 . 8 0 3 1

FERMI

SURFACE TEICKNESS=O.5666 FERMI

ENERGY EIGENVALUES RY£EE~GS E L E C T R O NVOLTS 1 . 2 4 9 5 2 9 1 2 ~ 03 1.700021850 04 1 , 7 3 0 8 8 8 8 0 0 02 2 , 3 5 4 9 2 6 1 5 0 03 1,58745592D 02 2,15978141C 03 1.52979899D 02 2.08133762C 03 2 , 8 3 5 9 7 6 7 1 0 Ol 3 , 8 5 8 6 3 1 3 9 ~ 02 2 . 2 8 5 4 7 9 0 9 0 01 3 . 1 2 3 0 6 8 1 6 0 02 2 . 2 0 3 8 9 1 7 8 0 01 2 . 9 9 8 4 6 0 8 9 ~ 02 1 , 2 3 9 7 8 9 5 8 9 01 1 , 6 8 6 7 7 0 9 2 0 02 1 . 2 2 2 9 9 7 2 4 0 01 1 , 6 6 3 9 2 4 6 4 0 02 3 , 9 2 0 7 5 5 4 5 0 O0 5 , 3 3 4 3 0 5 6 1 0 01 2 , 6 7 6 8 8 3 1 8 8 00 3 , 3 6 9 8 7 3 8 7 0 01 2 . 3 5 9 6 8 1 3 3 0 O0 3 . 2 1 0 4 1 7 2 3 0 C1 4,181136190-01 5 , 6 8 8 5 6 1 2 2 0 O0 3.838841890-01 5 . 2 2 2 9 9 5 6 1 0 O0 6 , 7 5 5 6 2 8 7 8 0 03

FCT~R 3,41526192 3,63490270 3,86858028 6,11717337 4,38181192 4,66287920 4,96201396 5,28011233 5,61832951 5,97788127 6,3600~.87 E,76615963 7,19762672 7,65590806 8°14252417 8,65905060 9.20711259 9,78837759 10,40656510 t1.O5733317 11.76846092 12,47962595 ~3,25247584 14.06857211 14,92934525 15.83603880 16,7896'6023 17.790795~3 18,83970.697 19,93600204 21,07858318 22,26543951 23,49362391 26,757~8765 26,05286966 27,36973850 28,69779832 30,02337388 31,32953240 32,59586239 33,79866489 36.91090580 35,90590133 36,75890432 37,65313257 37,98~81081 38,36572265 38,62060240 38,78022224 38,8760E162

9,191235620

RADIAL EXPECTATION VALUES (80HR UNITS| II(R*R~R| 11R R RtR R~R~R~R 0*0 40.19611 0.038004 1,946510-03.9.778940-06 0,0 9,10807 0,166270 3,26~*90-02 1.840090"03 0,0 9.09427 0 , 1 4 1 9 2 5 2 , 4 7 1 6 2 0 - 0 2 1.228600--03 1,903150 03 8,71889 0,166198 2,609900-02 1.354750-03 0*0 3°08129 0,669672 2,530870-01 9,990880-02 0,0 2,98176 0.465896 2,532340-01 1,057720-01 3 , 0 5 8 ~ 8 0 02 2,89162 0,476165 2.642880-01 1.150320-01 ~,334~80 0 I 2,69211 0.461196 2,575480-01 1.318680-01 6,15884D 01 2,66863 0.464689 2,613240-01 1,356100-01 C.0 1.08672 1 . 2 4 8 0 6 5 1 , 7 6 7 2 1 0 00 4 . 7 6 8 6 5 0 O0 0,0 0°96676 1 , 3 8 6 5 1 9 2 , 2 0 6 4 6 8 O0 7o82788D O0 3.92127D 01 0,94216 1 , 4 1 6 9 3 9 2 , 3 0 4 6 1 0 O0 8 , 5 5 0 4 7 0 O0 C,O 0,32981 5,924918 1 , 7 8 0 7 1 0 01 5 , 3 3 0 8 3 0 02 2 , 3 5 5 ~ 1 0 O0 0.59300 2 . 3 0 6 9 7 0 6 , 6 9 2 6 0 ~ 00 1.06405D 02

C4

R POT*R 0~0013137 38,92595900 0,00013984 38,95278162 0,00016886 38,96551883 0,00015846 38,97075969 0,00016868 38,97220583 0,00017956 38,97180816 0,00019114 38,97053022 0,00020347 38,96881573 0,00021659 38,96685283 0,00023056 38,9~471256 0,00024543 38,96261590 0 ~0026126 38,95996384 0,00027811 38,95734974 0,00029606 38,95456601 0,00031514 38,95159563 0,00033566 38,96843266 0,00035710 38.96506231 0,00038013 38,9~1670~5 0.00040~65 38,93766401 0,00043074 38,933J_.6598 0 ~0045852 38,92922030 0,00048810 38,92458931 0,00051957 38,91965418 C °00055308 38.91~39483 0,00058876 38.90878984 0,00062673 38.90281633 0,00066715 38,89646993 0,00071017 38.8~966463 0,00075598 38,88263267 0,00080673 38,87672463 0,00085663 38,86650834 0,00091188 38,85775067 0,00097069 38,86861566 0,00103330 38,83866433 0,00109996 38,82785633 0,00117088 38,81654777 0,00126639 38,80469206 0,00132678 38.79163939 0,00141235 38.777936~9 0,001503~4 38,763327~1 0,00160060 38,7~7751~0 0.00170362 38,731144C7 0,00181369 38,71343667 0,00193065 38,69455611 0,00205496 38,674~2~37 0.00218749 38,65295833 0,00232857 38,630C6966 0,00267875 38,6C566341 0,00263862 38,57963986 0,00280879 38,551892CC

R POT*R 0,00298995 38,52230629 0,00318278 38,49076204 C,0C338805 38,45713109 0,00360656 38,42127743 0,00383917 38,38305684 0.004C8677 38°34231654 0,00635035 38,29889484 0,00463092 38,25262082 0,00492959 38.20331401 0o0C524752 38,15078412 0,00558595 38,09483079 0,00594622 38,03524341 0,00632972 37,97180091 0,00673795 37,90627173 0,0C717251 37,83241372 0,00763509 37.75597421 0,00812752 3T.67469011 0,00865170 37,58828806 0,00920968 37,49668468 0,00880366 37,39898693 0.01043596 37.29549244 0,01110900 37.18568997 0,01182547 37,06925984 0.01258814 36.94587446 0.C1360001 36,81519875 0.01426423 36.67689056 0,0]518420 36,53060108 0,0]616369 36.37597504 C,01720595 36.21265093 0,01831564 36,06026106 0,019~9690 35,85863153 C,02075436 35,66678229 0*02209288 35.46492722 0,02351775 35.25247464 0,02503~51 35,02902827 0.02664910 34,79418933 0,02836782 5~,54755978 0,03019738 56,28874763 0,03216495 36.01737439 0,03421812 33.733C8521 0,036~2500 33,43556162 Q.03877621 33,12453468 C.0Z127693 32.79980~18 0.0~393693 32.4612319~ C,0~677062 32,10877598 C.C~978707 31.74266983 C.05299806 31,36231!9~ 0.05~1~14 30.968~2073 C,0~0~5~67 30,5607858~ 0,0E392786 30.13932118

44

R ROT*8 R 0,06805085 29,70382657 1,54883030 0°07243976 29,25399091 1,64872127 0,07711172 28,78943349 1,75505466 0,08208500 28,30976562 1,86824596 0,08737903 27.816.65502 1,98873747 0,09301.~9 27,30388285 2,11700002 0,09901341 26,77737496 2,25353479 0,10539922 26,23521184 2,39887529 0,11219689 25,67761015 2,55358946 0°11943297 25.10489114 2.71828183 0,12713573 24.51744087 2,89359594 0,13533528 23,91567826 3,08021685 0.14406366 2 3 , 3 0 0 0 5 0 0 6 3.27887377 0.15335497 22,67105770 3,49036296 0,16324551 22.02934354 3.71545074 0.17377394 21,37580902 3,95507672 0.18498140 20,71176669 4.21015726 0,19691168 20,03903314 4.68168907 0.20961139 19.35989842 31,10908815 0,22313016 18,67687792 0.23752082 17.99227773 0,25283960 17,30778784 0,26914635 16,62433597 0,28650480 15.94238678 0.30498277 15,26244626 0*32465247 14.58560001 0,34559075 13,91372852 0.36787944 13,24946995 0,39160563 12. 59594223 0.61686202 11,95631956 0,44374731 11.33344651 0,67236655 10.72946852 0,50283158 10.16568375 0.53526143 9.58253035 0,56978282 9.03982897 0,60653066 8.51720896 0,6456~853 8.014614t7 0,68728928 7.53282970 0,73161563 7.07357864 0.77880078 6.63912565 0.82902912 6.23108697 0.8824q~90 5.84926070 0.93941306 5.49121420 1,00000000 5.15314428 1.06469666 4.83125776 1,13314865 6,52272945 1,20523025 4.22603493 1.284025~2 3.94065580 1.36683794 3.66874073 i.~569914! 3.40466078

POT*R 3,15483162 2,91759426 2.69328906 2,68238563 2,28559303 2.10391792 1,93868496 1.79019202 1.65920#04 1.5t~,58883 1.46431999 1.35566502 1.27578232 1.20217046 1.13295080 1.06688393 1.01425976 1,00000000 1,00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ZIRCE~I~M NUCLEAR CHARGE= 4 0 . 0 SHELL llSI/2) (2Sl/2) I2P1/2} (2P3/2) (3S1/2l 13Pl/2) (3P3/2I (3D3/2| (305/2I (4Sll2l (4P1/2| (4P3/2) (4D3/2) (5Sl/2) TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 2 2 40

R 0 , CC000577 0. D0000614 0o0O000654 0. CCC00696 0°0CCCC741 0.00DCC789 O.C~EEC840 0. CGC00894 0,00000952 O. 00001013 0.00001078 0,00001148 0.0000Z222 0.00001301 0.0~01385 0.00001474 0.00~01569 0°00001670 0°00001778 0.~0C01893 0.00002015 0°00002145 0,00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00003120 0.00003312 0.0~003536 0°00003764 0°000040C7 0*0C~04265 0.0C004540 0.00004833 0°00~05144 0.00005476 0.00005829 0. C0006205 0.00~06606 0.00007032 0°~0007465 0°00007968 0.00008482 0,0~C~9029 0. C0009611 0.000102~1 0. CCCLC891 0°00011593 0,00012341

RADIOS= 4 . 8 2 2 6 FERMI SURFACE THICKNESS=0.5666 FERMI

E~ERGY EIGE~VALUES ELECTROM VOLTS RYEEERGS 1.79613358~ 04 1,32017198D 03 2.51465531~ 03 1.84829~97D 02 2.312293620 C3 1 . 6 9 9 5 5 3 5 7 ~ 02 2.224595840 03 1.E3509503D 02 4.220747e80 02 3.10228196D 01 3.44947051~ 02 2 . 5 3 5 3 8 7 3 2 ~ 01 3.30765751~ 02 2 , 4 3 1 1 5 3 6 7 ~ 01 1°92983006~ 02 1 , 4 1 8 4 3 9 9 2 ~ 01 1.903313490 C2 1.39895004D 01 5°99363765~ Ol 4 . 4 0 5 3 6 9 7 1 0 O0 3.86041567~ 01 2.E3743517D O0 3.66792365~ Ol 2o69595205D O0 6.63535996~ O0 4o87704054D-01 6.130134740 O0 4.50569612D-01 7.181~4249003

FCT!~ 3,490fl660~ 3.71537396 3.95423075 4.20833487 4.47863720 4.766~4322 5.~7191520 5.397~7416 5.74280165 6.11034125 6.5C099964 6.91614713 7.35721752 7.82570708 8°32317235 8.85122662 9°41153456 10.00580471 10.63577920 11.30322020 12,0~989216 12°75753910 13°54785567 14,38245075 15.26280188 16.190~9866 17.~6567271 18.I8991149 I~.26315263 20o385~55~8 21°55454258 22.76961453 24°02711913 25°32248357 26.6493~737 27.9~944801 29°36171545 30°72234641 32.06415837 33.36637554 34.6C468994 35,751~7727 36.78014982 37.66364486 38°3~456938 38o93818802 39.33581723 39°60243409 39°76965696 ~9.86868643

RADIAL EXPECTATION VALUES IBOHRUNITS| II(R~R*R) IlR R R~R R*R*R*R 0,0 41.33064 0.036986 1.84427D-03 8.784800-06 0.0 9.39021 0.161500 3.980!20-02 1.637470-03 C.O 9.37766 0.137699 2°32671D-02 I°08838~-03 2.071050 03 8.96985 0.142071 2.46398~-02 I°206270-03 C.0 3,19537 0°453705 2.36964D-91 8.664980-02 0.0 3.0~789 ~°448812 2.348460-01 9°057440-02 3.390240 02 2°99983 C.45~093 2°455130-01 9.88150~-02 4.882050 CI 2.80830 0.44~741 2.344680-01 1.079890-01 4.673570 01 2.78276 0°444196 2.380130-01 I.111320-01 0.0 1.14737 ~°~86538 1.596310 09 3.872970 00 ~.0 1.02896 1°307156 ~.959090 00 6.128100 O0 4.609340 Ol 1.00149 1.336966 2°04979~ 90 6.716770 O0 3.143380 OC 0 ° 6 6 6 4 6 2.034914 5.12555~ O0 5.88942~ Ol 0°0 0.35066 3.698577 h 5 8 2 4 9 ~ 01 4*229690 02

9 . 7 7 1 2 4 8 2 2 0 04

R POT#R 0,00013137 39,92252709 0.90013984 39.95069105 0.00014886 39.96407609 G*00015846 39.96959433 0.00016868 39.97113044 0.00017956 39.~7079220 0.00019114 39.9694|II0 0.90020347 39.96763301 0.00021659 39.96559550 0,00023056 39.96337321 0.00024543 39.96~88827 0.00026~26 39°95824181 O ,,00027811 3 9 . 9 5 5 7 2 6 ~ 6 0.00029604 39.~5283376 ~,00031514 39.949~5076 C,000335~6 39.94646554 0.00035710 39.94296482 0.00038013 39.9~923439 0.00040465 39oq3525914 0o000~3074 3 9 . 9 3 1 0 2 2 ~ 2 0,00045852 39°9265085I 0.00048810 39.92168756 0 , 0 0 9 5 1 9 5 7 39.91657049 C,00055308 39,91110641 C,00058876 39°g05283C3 0 . 9 0 0 6 2 6 7 3 39°899C7659 0 . 0 0 0 6 6 7 1 5 39o892461~3 0.00071017 39.885¢1139 0.00075598 39.87789671 0°00080473 39.86~68690 0.00085663 39.86134910 0°00091188 39.8~224825 0.00097069 39.842546~5 0.00103330 39.83220530 C.00109994 89.8~118070 0.00117088 39.80942772 0.00124639 39o74689790 0.00132678 39,78353951 0.00141235 39°76929741 0.00150344 39.75411273 0.001600~0 39.73792274 0°00170362 39°72066049 0°0018!349 39°70225465 0.00193045 39.68262916 0.00205496 39.6~179295 0.00218749 39.63938968 C.00232857 39.615~9735 0°00247875 39°59022807 0.00263862 39°56317760 0.00280879 39.53433513

R 0.00298995 0.00318278 0,00338805 0.0~360656 C.00383917 0.0~408677 0.00435035 0.00463092 0.C0492959 C.0~524752 0.00558595 0.005~4622 0.00632972 0.00673795 0.00717251 C.CC763509 0.CC812752 C.0C865170 0.CE920968 C.0C~80366 0.0|043594 0.01110900 0°01182547 0.01258814 0.01340001 0,01~6423 0,01518420 0.01616349 0.01720595 0.01831564 0°01949690 C.~2075434 Co02209288 C.02351775 0.C25C3451 0.02664910 0.02836782 C,03019738 0°0~2]4495 0.C~421812 C.09642500 ~.03877421 C.02127493 0.04393e93 0.C4677062 C.04~78707 0.C~299806 C.C5641614 C.06005467 C.06392786

POT~R 39.50358281 39.47079547 39.43584019 ~9.39857599 ~9°35885344 39.3165142~ 39°27139115 39,22330718 39.17207573 39.11750914 39.05937347 38,99747829 38.93158660 38.86145969 38.78684815 38.70749194 38,62312048 38°53345287 38.4381~814 38.33705560 38.22971522 38.11585809 37.99515681 37.86727605 37.73137288 37~58859723 37.43709217 37.27699412 37.10793295 36.92953204 36°74140822 36.54317188 36.33442713 36.I1477258 35.8838C268 35*64111036 35.38629~07 35, I1894906 34.83870597 34.54521203 34.23815950 33~91729683 33.58244[67 33.233488Gi 32°87040401 32.49321441 32.10156758 31.69668901 31.27733318 30.84374735

45

R 0.06805085 0.07243976 0.9771!172 0.08298590 0.08737903 0.09301449 0.09991341 0.10539922 0.11219689 0.11943297 9.12713573 0°13533528 0.14406366 0.15335497 0.1632455] 0.17377394 0.!8498140 0.19691168 0,20961139 0.22313016 9.23752082 0°25283960 0.26?14635 0.28650480 0°30498277 0.32465247 0.34559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978282 0.69653066 0.64564853 0.68728928 0.73161563 0.77R8~078 0.82902912 0.88249690 0.93941306 1.00000000 1.964494~6 1.13314845 1.20623025 1.28402542 1.3668379& 1.45499141

POT~R 30.39566199 29.93271420 29.45449781 28.96062948 28.45080946 27.92486954 27.38279262 26.82471]49 26.25088238 25.66164996 25.05741144 24.43859497 23.80567408 23°15921792 22.50000232 21.82914000 2!.14821614 20.45931934 19.76490205 19.06742818 18.3689]835 17.67067652 16.97336206 16.27745069 15.58375268 14.89380e13 14.20991339 !3.53500457 12°87222375 12.22450844 11o59423949 !0.98295657 10.39133587 9.8]933599 a.26658910 8.73296196 8.21906941 7.72662976 7.25808675 6.81559891 6.39956854 6.00800197 5.63716960 5.28309227 4.94278711 4.61464c69 4.29833348 3.99422601 3.70308374 3.42566385

R

1.54883030 1.64872127 1.75505466 1.86824596 1.98873747 2.11700002 2.25353479 2,39887529 2.55358946 2.71828183 2,89959594 3,08021685 3.27887377 3.49034296 3,71545074 3.95507672 4.21015726 4.48168907 31.10908815

POT~R 3.16263238 2.91454282 2.68192585 2.46540135 2.26567757 2°08346928 1.91921018 1.77274143 1.64306140 1,52833331 1.42617404 1,33404794 1.24966373 1,17116832 1,09726496 1.03067526 1.00072395 1o00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

NIOBIUM NUCLEAR CHARGE= 4 1 . 0

RADIUS= 4 . 8 8 0 2

FERMI

SURFACE THICKNESS=0.5666 FERMI

SHELL g (1S1/2) 2 (2S1/2) 2 (2P1/2| 2 (2P3/2) 4 (351/2l 2 (3P1/2) 2 (3P312| 4 (3D3/2| 4 (3D5/2) 6 (4SI/2) 2 (4Pl/2) 2 (4P3/21 4 (4D3/2| 4 (5S1/2! 1

ENERGY EIGENVALUES RYOBERGS E L E C T R O NVOLTS 1 . 3 9 2 6 4 6 8 2 0 03 1 . 8 9 4 7 3 7 7 8 0 04 1 , 9 6 7 0 4 6 8 9 0 02 2 . 6 7 6 2 2 6 3 0 0 03 1 . 8 1 2 9 5 7 4 5 0 02 2 . 4 6 6 5 8 3 0 1 0 03 1 . 7 4 1 0 9 3 4 6 0 02 2 . 3 6 8 8 0 9 8 9 0 03 3 . 3 5 1 0 6 1 8 0 0 01 4 . 5 5 9 2 2 0 1 0 0 02 2 . 7 5 7 4 1 1 6 6 0 01 3 . 7 5 1 5 4 1 2 8 0 02 2 . 6 3 9 2 6 6 3 3 0 01 3 . 5 9 0 8 0 1 0 2 0 02 1 . 5 7 7 4 6 9 4 7 0 01 2 . 1 4 6 1 9 4 5 3 0 02 1.55499775D 01 2.11562109D 02 4 . 6 5 6 9 5 2 5 6 0 O0 6 . 3 3 5 9 2 3 6 6 0 01 2 . 9 7 6 2 3 9 2 3 0 O0 4 . 0 4 9 2 6 2 7 7 0 01 2 . 8 1 0 9 0 6 0 8 0 O0 3 . 8 2 4 3 2 2 0 4 0 01 4.309286310-01 5*862913310 O0 4.19944186D-01 5.71346664D O0

TOTAL

7 . 6 2 3 7 1 9 2 4 0 03

41

R 0.00001222 0,00001301 0.00001385 0.00001474 0.00001569 0.00001670 0.00001778 0.00001893 0.00002015 0.00002145 0.00002283 0=00002430 0.00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0.00004007 0.00004265 0°00004540 0.00004833 0.00005144 0.00005476 0.00005829 0.00006205 0.00006606 0.00007032 0.00007485 0*00007968 0.00008482 0.0000902@ 0*00009611 0.00010231 0.00010891 0.00011593 0*00012341 0.00013137 0a00013984 0.00014886 0.00015846 0.00016868 0.00017956 0.00019114 0,00020347 0.00021659 0.00023056 0.00024543 0.00026126

PCTtR 7.46649151 7.94207682 8.44710541 8.98322274 9.55212818 10.15556768 10.79532383 11.47320255 12.19101576 12.95055906 13.75358321 14,60175836 15.49662902 16.43955819 17.43165810 18.47370495 19,56603423 20,70841293 21,89988415 23.13857902 24,42149073 25,74420496 27.10058238 28.48239112 29.87889381 31.27640673 32.65787470 34,00255665 35.28598663 3~.48056772 37.55721178 38.48S651~1 39.25457167 39°84751256 40.27664255 40°56622033 40.74870760 40.85647382 40.91621905 40.94719791 40.96197545 40.96812543 40.96990982 40.96957673 40.96823708 40.96640282 40.96429137 40.96198519 40.95950909 40.95686489

RADIAL EXPECTATION VALUES (BOHRUNITSI I/(R*R*RI I/R R R*R R~R*R#R 0.0 4 2 . 4 7 3 2 4 0 . 0 3 6 0 1 8 1.749490--03 7 . 9 1 0 9 5 0 - 0 6 0.0 9.67491 0.156973 2.910100-02 1.461210-03 0.0 9.66360 0 ° 1 3 3 6 9 3 2 . 1 9 3 4 1 0 - 0 2 9 . 6 7 0 0 4 D - 0 4 2.24908D 03 9.22132 0.138163 2.329730-02 1.07738D-03 0.0 3.31029 0.438734 2.206560-01 7.54972D-02 0.0 2.21465 0 . 4 3 2 9 0 4 2.18369D-01 7 . 8 0 1 3 8 D - 0 2 3 . 7 4 5 9 2 0 02 3.10815 0.443227 2 . 2 8 6 9 0 0 - 0 1 8 . 5 3 9 4 4 D - 0 2 5.470300 01 2.92348 0 . 4 2 2 2 4 7 2.14630D-01 8 . 9 5 9 6 8 0 - 0 2 5 . 2 2 4 9 0 0 01 2.89574 0 . 4 2 5 6 7 9 2.17987D-01 9 . 2 2 8 3 2 0 - 0 2 0.0 1.20119 1 . 1 3 7 1 7 5 1 . 4 6 6 9 0 0 O0 3.27363D O0 0.0 1.08093 1 . 2 4 8 3 9 3 1 . 7 8 8 4 9 0 O0 5.12303D O0 5 . 2 4 6 6 3 0 01 1.04996 1 . 2 7 8 8 9 1 1.87735D O0 5.65557D O0 3 . 5 4 6 4 8 0 O0 0.69177 1 . 9 9 1 7 3 8 5.02091D OC 6 . 2 3 5 6 8 0 01 0.0 0.34037 3 . 8 0 5 3 4 3 1.68675D 01 4 . 9 2 1 8 9 0 02

1 . 0 3 7 2 2 9 8 7 0 05

R 0.00027811 0.00029604 0.00031514 0.00033546 0.00035710 0.00038013 0.00040465 0.00043074 0.00045852 0.00048810 0.00051957 0.00055308 0.00058876 0.00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0.00091188 0lO00097069 0.00103330 0.00109994 0.00117088 0.00124639 0°00132678 0.00141235 0.00150344 0.00160040 0.00170362 0.00181349 0.00193045 0.00205496 0.00218749 0,00232857 0.00247875 0.00263862 0.00280879 0.00298995 0.00318278 0,00338805 0.00360656 0.00383917 0.00408677 0.00435035 0.00463092 0*00492959 0.00524752 0.00558595 0.00594622

POT~R 40.95404567 40.95104109 40.94783930 40.94442738 40.94079152 40.9~691695 40.93278797 40.92838777 40.92369846 40.91870097 40.91337491 40.90769859 40.90164882 40.89520089 40.88832843 40.88100332 40.87319554 40.86487306 40.85600173 40.84654509 40.83646425 60.82571772 40.81426121 40.80204749 40.78902617 60.77514348 40.76034209 4C.74456083 40.72773447 40.70979347 40.6oA)66368 40.67026608 40.64851646 40.62532514 40.60059660 40.57422918 40.54611471 40.51613816 40.48417731 40.45010233 40.41377542 40.37505048 40.33377270 40.28977821 4C.24289379 40.19293646 40.13971328 40.08302102 40.02264596 39.95836372

R 0.00632972 0.00673795 0.00717251 0.00763509 0.00812752 0.0086517C 0.00920968 0.00980366 0.01043594 0.01110900 0.01182547 0.01258814 0.01340001 0.01426423 0.01518420 0.01616349 0.01720595 0.01831564 0.01949690 0.02075434 0.02209288 0.02351775 0=02503451 0.02664910 0.02836782 0.03019738 0.03214495 0,03421812 0.03642500 0.03877421 0.04127493 0.04393693 0.04677062 0.04978707 0.05299806 0.05641614 0.06005467 0.06392786 0.06805085 0.07243976 0.07711172 0.08208500 0.08737903 0.09301449 0.09901341 0.10539922 0,11219689 0.11943297 0.12713573 0.13533528

POT=R 39.88993914 39.81712620 39.73966804 39.65729702 39.56973487 39.67669292 39.37787236 39.27296460 39.16165165 39.04360660 38.91849400 38.78597031 38.64568436 38.49727761 38.34038443 38.17463227 37.99964169 37.81502637 37.62039310 37.41534187 37,19946629 36.97235456 36.73359131 36.48276085 36.21945205 35.94326564 35.65382391 35.35078281 35.03384598 34.70277840 34.35741745 33.99767602 33.62353426 33.23501479 32.83214362 32.41490140 31.98317947 31.53675458 31.07529375 30.59839131 30.10562673 29.59663139 29.07114290 28.52904316 27.97036643 27.39528886 26.80409638 26.19714951 25.57485479 24.93765665

46

R 0.14406366 0.15335497 0.16324551 0.17377394 0.18498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0.32465247 0.34559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 !.00000000 1.06449446 1.13314845 1.20623025 1.28402542 1.36683794 1.45499141 1.54883030 1.64872127 1.75505466 1.86824596 1.98873747 2.11700002 2.25353479 2.39887529 2.55358946 2.71828183 2.89359594 3.08021685

POT~R 24.28607351 23.62077024 22.94268831 22.25317301 21.55407122 20.84767707 20.13648422 19.42277106 18.70820575 17.99375892 17.27996817 16.56747392 15.85745972 15.15188223 !4.45338117 13.76497485 13.08966089 12.42998014 11.78773926 11.16383742 10.55838960 9.97102729 9.40144293 8.85001023 8.31822653 7.80867891 7.32408340 6.86578496 6.43259509 6.0211%692 5.62741988 5.24825965 4.88210240 4.52885122 4.18943162 3.86520540 3.55756476 3.26764247 2.99620147 2.74364861 2.51008465 2.29541198 2.09936578 1.92153552 1.76130480 1.61778845 1.48979038 1.37581978 1.27419877 1.18320575

R 3.27887377 3.49034296 3.71545074 3.95507672 31.10908815

POT*R 1.10124845 1.03083878 1.00063374 1.00000000 1.00000000

RELATIVISTIC

MOLYBDENUM NUCLEAR CHARGE= 42.0 SHELL (151/2} (2S1/2) (2P112) (2P3/2| (3Sl/2! (3P1/2} (3P3/2) (3D342l (3D5/2) (451/2| (4P1/21 (4P3/2| (403/2| (4D5/2} (5S1/2| TOTAL

0 2 2 2 4 2 2 4 4 6 2 2 4 4 1 1 42

R 0.00001222 0,00001301 0.00001385 0.00001474 0.00001569 0.00001670 0.00001778 0.00001893 0.00002015 0.00002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00003120 0.00003322 0,00003536 0,00003764 0°00004007 0.00004265 0.0000~540 0,00004833 0.00005144 0.00005476 0.00005829 0,00006205 0.00006606 0.00007032 0.00007485 0.00007968 0.00008482 0,00009029 0,00009611 0.00010231 0,00010891 0.00011593 0.00012341 0.00013137 0.00013984 0.00014886 0.00015846 0.00016868 0.00017956 0.00019114 0.00020347 0.00021659 0.00023056 0.00024543 0.00026126

HARTREE-FOCK-SLATER

VALUES

RADIUS= 4.9365 FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGENVALUES RYOBERGS E L E C T R O NVOLTS 1 . 4 6 7 4 3 6 0 8 0 03 1 . 9 9 6 4 9 0 8 1 D 04 2 . 0 9 2 1 9 0 5 4 0 02 2 . 8 4 6 4 8 8 0 0 0 03 1 , 9 3 2 6 7 5 3 3 0 02 2 . 6 2 9 4 6 2 7 7 0 03 1 . 8 5 2 7 6 5 8 4 D 02 2 . 5 2 0 7 4 3 5 1 0 03 3 . 6 3 1 3 2 9 1 0 0 O1 4 . 9 4 0 5 3 2 1 7 D 02 3 . 0 1 0 5 8 6 7 9 0 01 4 . 0 9 5 9 9 3 6 4 0 02 2 . 8 7 7 1 1 6 6 0 0 01 3 . 9 1 4 4 0 3 4 5 0 02 1.765998590 Ol 2.40269406D 02 1 . 7 4 0 2 1 4 7 8 0 O1 2 . 3 6 7 6 1 4 4 1 0 02 5 . 1 1 2 6 9 8 0 5 0 O0 6.955~7908D O1 3 . 3 0 8 1 9 8 3 7 0 O0 4 . 5 0 0 9 0 3 1 3 0 01 3.113546980 O0 4.23607407D 01 5.095732530-01 6.932896980 O0 4.915413120-01 6.68756702D O0 4.381919900-01 5.96173349D O0 8 . 0 8 1 3 7 7 8 2 0 03

ROTOR

7.57512520 8.05776200 8.57030617 9.11443501 9.69188218 10.30443060 10.95390277 I1.64214779 12.37102436 13.14237884 13.95801723 14.81966985 15.72894693 16.68728345 17.69587059 18,75557135 19.86681684 21.02947955 22.24271902 23,50479491 24.81284186 26.16260044 27.54809899 28,96128366 30.39159912 31,82553441 33.24617237 34.63282601 35.96092745 37.20246871 38.32747218 39.30708981 40.11867187 40.75199798 41.21389378 41,52763171 41.72632593 41.84406686 41.90950140 41.94350733 41.95978613 41.96662013 41,96867648 41.96841865 41.96706456 41.96517575 41.96299101 41.96060123 41,95803416 41.95529237

RADIAL EXPECTATION VALUES (BOHRUNITS! 1fIR*R'R| IIR R R*R R*R*R=R 0.0 43.62392 0.035094 1,661500-03 7,140750-06 0.0 9,96211 0.152670 2,75302D-02 1.307369-03 0.0 9,95192 0.129892 2.070610-02 8.615900-04 2.43742D 03 9.47316 0.134460 2.206010-02 9.651270-04 0,0 3.42623 0.424654 2 . 0 6 6 5 1 0 - 0 1 6 . 6 0 5 1 5 0 - 0 2 0.0 3 , 3 3 2 3 0 0,418027 2,035190--01 6 . 7 5 3 3 3 0 - 0 2 4 . 1 2 7 0 4 0 02 3.21680 0.428405 2.135310-01 7.417990-02 6.10384D Ol 3,03832 0.405329 1,973100-01 7,504970-02 5,81643D 01 3 . 0 0 8 2 3 0 . 4 0 8 7 5 0 2.00506D-01 7 . 7 3 7 1 3 0 - 0 2 0.0 1.25934 1 , 0 8 8 1 1 2 1 . 3 4 2 6 9 0 O0 2 . 7 3 5 3 4 8 O0 0.0 1.13974 1 . 1 8 7 3 6 5 1.61714D O0 4 . 1 7 2 1 5 0 O0 6 . 0 2 2 0 8 0 01 1 . 1 0 5 4 0 1 . 2 1 7 6 7 8 1 , 7 0 1 1 6 0 O0 4 . 6 2 6 6 5 0 O0 4 . 4 2 1 5 4 0 O0 0.75512 1 , 8 1 4 5 2 9 4 , 1 2 3 5 4 0 O0 4 . 0 4 5 9 7 0 O1 4.15563D O0 0,74492 1.841406 4.258880 O0 4.367730 01 0,0 0.35419 3 , 6 6 0 6 6 6 1,563680 01 4 , 2 6 2 2 7 0 02

1.09949570D 05

R

0.00027811 0.00029604 0.00031514 0.00033546 0.00035710 0.00038013 0.00040465 0.00043074 0.00045852 0.00048810 0,00051957 0.00055308 0.00058876 0.00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0.00091188 0.00097069 0.00103330 0.00109994 0.00117088 0.00124639 0.00132678 0.00141235 0.00150344 0.00160040 0.00170362 0.00181349 0.00193045 0.00205496 0.00218749 0.00232857 0.00247875 0.00263862 0.00280879 0,00298995 0.00318278 0,00338805 0.00360656 0.00383917 0.00408677 0.00435035 0.00463092 0.00492959 0.00524752 0.00558595 0.00594622

POT*R 41.95236889 41.94925307 41.94593261 41.94239410 41.93862320 41.93460460 41.93032197 41.92575787 41,92089374 41.91570974 41.91018475 41.90429620 41.89802003 41.89133060 41.88420050 41.87660054 41.86849955 41.85986428 41,85065925 41.84084660 41.83038597 41.81923425 41.80734548 41.79467061 41.78115733 41.76674982 41.75138856 41.73501006 41.71754662 41.69892608 41.67907148 41.65790085 41.63532684 41.61125642 41.58559055 41.55822382 41.52904414 41.49793231 41.46476170 41.42939788 41.39169820 41,35151146 41.30867752 41.26302699 41.21438080 41,16255000 41.10733539 41.04852727 40,98590530 40.91923825

R 0.00632972 0.00673795 0.00717251 0.00763509 0,00812752 0,0086517C 0,00920968 0.00980366 0.01043594 0.01110900 0°01182547 0.01258814 0.01340001 0.01426423 0.01518420 0.01616349 0.01720595 0.01831564 0.01949690 0.02075434 0.02209288 0.02351775 0.02503451 0.02664910 0.02836782 0,03019738 0.03214495 0.03421812 0.03642500 0.03877421 0.04127493 0.04393693 0.04677062 0.04978707 0.05299806 0.05641614 0.06005467 0.06392786 0.06805085 0.07243976 0.07711172 0.08208500 0.08737903 0.09301449 0.09901341 0.10539922 0.11219689 0.11943297 0.12713573 0.13533528

POTSR 40.84828396 40.77278927 40.69249005 40.60711127 40.51636721 40.41996165 40.31758819 40.20893062 40.09366328 39.97145152 39.84195211 39.70481367 39.55967698 39.40617533 39.24393468 39.07257376 38.89170410 38.70092998 38.49984844 38.28804956 38.06511695 37.83062917 37.58416202 37.32529251 37.05360472 36.76869801 36.47019784 36.15776867 35.83112812 35.49005957 35.13442051 34.76414075 34.37920767 33,97963458 33.56541692 33.13648404 32.69266224 52.23366220 31.75909801 31.26853553 30.76155449 30.23781304 29.69709362 29.13933059 28,56460774 27.973!3995 27.36523820 26.74127675 26.10167535 25.44690716

47

R 0.14406366 0.15335497 0.16324551 0.17377394 0.18498140 0.19691168 0.20961139 0,22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0.32465247 0.34559075 0°36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978282

POT*R 24.77755799 24.09441915 23.39862839 22.69177964 21.97596079 21.25360268 20.52713667 19.79857440 19.06923344 18.33985081 17.61098385 16.88354224 16.15910676 15.43999665 14.72905356 14.02925704 13.34332014 12.67329364 12.02038992 11.38494632 10.76671054 10.16530879 9.58089229 0.60653066 9.01473211 0.64564853 8.46934262 0.68728928 7.94783065 0.73161563 7.45230118 0.77880078 6.98241775 0.82902912 6.53525162 0.88249690 6.10673269 0,93941306 5.69342322 1.00000000 5.29349888 1.06449446 4.90684625 1.13314845 4.53454693 1.20623025 4.17831078 1.28402542 3.83991558 1.36683794 3.52087998 1.45499141 3 . 2 2 2 2 7 4 9 6 1.54883030 2.94468685 1.64872127 2.68828306 1,75505466 2.45287988 1.86824596 2.23805045 1.98873747 2.04315069 2.11700002 1.86733953 2.25353479 1,70955195 2.39887529 1.56848483 2.55358946 1.44262240 2.71828183 1.33029831 2.89359594 1.22981723 3.08021685 1.13957403

R 3.27887577 3.49034296 3.71545074 31.10908815

POT*R 1.05821024 1.00728360 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

TECHEETIUM NUCLEAR CHARGE= 4 3 . 0

RAOIUS: 4 , 9 5 5 0

FERMI SURFACE THICKNESS=0.5666 FERMI

C 2 2 2 4 2 2 4 4 6 (4S142) 2 (4P1/2) 2 (#P3/2] # (4D3/2) 4 (#0512) 1 15SI/2) 2

ENERGY EIGENVALUES RYEeERGS ELECTRO~ VOLTS 1 . 5 4 # 6 2 4 3 8 0 03 2 . 1 0 1 5 0 7 8 1 0 04 2 . 2 2 4 4 7 7 3 1 0 02 3,02646811C 03 2 . 0 5 9 # 8 1 1 6 0 02 2.801958~90 03 1 . 9 7 0 8 2 6 4 4 0 02 2 . 6 8 1 3 6 8 5 0 0 03 3 . 9 5 0 3 0 3 6 0 0 01 5 . 3 7 4 5 0 6 5 6 0 02 3 . 3 0 2 1 2 9 4 9 0 01 4.49264623C 02 3 . 1 5 1 8 1 7 9 0 0 01 4 . 2 8 8 1 4 2 8 1 0 02 h 9 9 1 1 6 2 0 0 0 01 2 . 7 0 9 0 3 5 6 3 0 02 1,96170838C Ol 2 . 6 6 8 9 6 2 1 1 0 02 5 . 8 3 7 6 4 6 7 6 0 O0 7,9422935#C Cl 3 . 8 9 8 0 2 1 0 3 0 O0 5 , 3 0 3 3 7 4 5 6 0 C1 3.6673~6620 O0 4 . 9 8 9 6 0 3 1 3 0 C1 7.687057550-01 1 . 0 7 3 0 5 7 8 4 0 Ol 7.64041462E-01 1 . 0 3 9 5 0 1 3 3 0 01 5.212204810-01 7 . 0 9 1 3 6 1 0 1 0 O0

TOTAL

8.5550349#0 03

SHELL I1S1/2I {2S1/2) 12Pl/2# (2P3/2# 13S1/2) (3Pl/2) 13P3/2} 1303/2) (305/2#

#3

R 0.00001222 0.00001301 0.00001385 0.00001#74 0.00001569 0.00001670 0.C0001778 0.00001893 0.00002015 0.00002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00C03120 0.00003322 0.00003536 0.00003764 0.00004007 0.00004265 O. 00004540 0.00004833 0.00005144 0. 00005476 0.00005829 0.00006205 0.00006606 0.00007032 O, 00007485 0600©07968 0.00008482 0.00009029 0.00009611 0.00010231 0. C0010891 0.00011593 0.00012341 0.00013137 0.00013984 0.00014886 0.000158#6 0.00016868 0.00017956 0.00019114 0.000203#7 0,00G21659 0.00023056 0.00024543 0.00026126

FCTtR 7.73104295 8.22365709 8o74680588 9.30220376 9.89162319 10.5168~159 11.17986156 11.88243781 12.62652000 13.41400056 14.24673244 15.12649334 16.05494085 17.03355659 18.06357686 19.14590723 20.28101750 21.46881330 22.70847~73 23.9~829186 25.3353863~ 26.71548827 28.13258797 29.57856441 31.04275739 32.51150223 33.96766409 35.39025380 36,75428897 38.03119862 3qe19025403 ~0~20164538 ~1804159735 41,6~879081 #2.17932601 42.5064478# 42.71398654 42.83707799 #2.905549#3 42.94115501 42.95821267 42.96538603 42.96755940 42.~6731145 42.96591721 42.9~396462 #2.96170376 #2,95922987 42.95657212 42.95373329

RADIAL EXPECTATION VALUES I80HR UNITS# I/IR#R*R) I/R R R*R R~R~RtR 0.0 4%.78300 0 . 0 3 4 2 1 3 1.57965C-03 6 . 4 5 9 9 1 0 - 0 6 0.0 10.25190 0 . 1 4 8 5 7 5 2.60762D-02 1 . 1 7 2 6 2 9 - 0 3 0.0 10.24269 0.126279 1.957230-02 7,89721C-04 2 . 6 3 6 # 1 0 03 9,7253# 0.130946 2.091760-02 8.670080-0& C.O 3.54322 0 . 6 1 1 3 8 4 1 . 9 3 8 8 1 0 - 0 1 5.80074D--02 C,O 3.45087 0 . 4 0 4 0 7 6 1.900830-01 5 . 8 7 2 8 3 0 - 0 2 4.534~6D 02 3.32580 0.414521 !.99817~-01 6 . # 7 4 2 3 0 - 0 2 6,78504001 3.15298 0.389766 1 . 8 2 0 6 3 0 - 0 1 6 . 3 3 8 6 6 0 - 0 2 6 . 4 5 0 0 2 0 O1 3.12040 0.393182 1.851209-01 6.541160-02 0.0 1.32214 1 . 0 3 q 5 7 8 1.224#60 00 2 . 2 8 0 5 7 0 O0 0,0 1,20561 1,125271 1 . ~ 9 9 3 0 O0 3 . 3 1 8 8 4 0 O0 6.96220D 01 1.16816 1 . 1 5 6 5 6 7 1 . 5 2 6 6 4 0 O0 3.685680 O0 5 . 8 5 1 9 2 0 O0 0.8#957 1 . 5 8 5 8 1 6 3 . 0 5 7 0 5 0 O0 1.9#2360 O1 5.50657D OC 0.83950 1 . 6 0 ~ 6 4 2 3 . 1 3 4 1 9 0 O0 2 . 0 5 4 6 9 0 01 C.O 0.39811 3 . 2 6 6 6 8 3 1 . 2 3 9 2 9 0 01 2 . 6 # 3 1 8 0 02

1.163936170 C5

R 0.00027811 0.00029804 0,0003151# 0.00033546 0.00035710 0.00038013 0.00040465 0,0004307# 0.00045852 0.000#8810 0.00051957 0.00055308 0°00058876 0,00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0800091188 0.00097069 0.00103330 0,00109994 0.00117088 0.0012'~H539 0.00132678 0.00141235 0.001503~ 0.001600#0 0.00170362 0.00181349

POT#R 42.95070620 #2.967#7963 42.94404143 42.94037710 42.93647197 42.93231018 42.92787478 42,92314772 42.91810972 42.91274024 #2.90701736 42.90091769 #2.894#1629 #2,887#8656 42.88010009 42.87222661 #2.86383379 42.85488716 42.86534993 #2.83518287 a2.82434409 42.81278891 #2.800~6969 #2.78733558 42=77333232 42.7~840208 42.74248314 42.72550971 #2.70¥41163 42.E8811~10 42.667~37#2

0.001930#5

42.64559664

0.00205~96 0d~0218749 0.00232857 0,00247875 0.00263882 0.00280879 0.00298995 0.00318278 0.00338805 0.00380656 C.00383917 0.00#08677 0.00435035 0.00~63092 0.00492959 0.00524752 0.C0558595 0.0059~622

42.62220129 42.5~72550~ 42.57065531 42.54229303 42.51205217 #2.47980940 42.44543378 42.40878623 42.3~971939 42,32807700 42.28369370 #2.23639458 42.185994~4 42.132299E7 42.07510408 42.01419158 ~1.~4933551 #1.88029802

R 0.00632972 0.00673795 0.CC717251 0.00763fi09 0.0C812752 0.CC865170 0.00920968 0.00980366 0o01043594 0.01110900 0,01182547 0.01258814 0.01340001 0.0]#26423 0.01518420 C.01616349 0.01720595 0.0]831564 0.019#9690 0.02075434 0.02209288 0.023~1775 0.02503451 0.02664910 C=02836782 0.03019738 0.0221~.95 0.03421812 0.03642500 0.03877421 0.04127#93 0.04393693 0.04677062 O.QSST8707 0.0~299806 0.0564161# 0.06005467 0.C6392786 0.06805085 0.07243976 0.07711172 0,08208500 0.08737903 0.09301449 0.0990134L C.10539922 0.11219689 C.11943297 0.12713573 0.13~33528

POT~R 41.80683014 41.72867t78 41,84555180 41.55718804 41o46328761 41.38354705 41.25765272 #1.14528110 41o02609922 40.89976507 #0.76592802 #0.62#22917 #0.47430169 40.31577108 #0.14825523 39.97136457 39.78#70198 39.58786281 39.38043488 39.16199894 38.93212941 38.69039619 38.43636757 38.16961497 37.88971971 37.59628231 37.28893426 3b.967351#7 36.63126816 36.28048777 35.91488777 35.53441235 35.13905092 3~.72880042 34.30361880 33.86338001 33.40784651 32.93667035 32.44942520 31.94586316 31.42497819 30.88706551 30.33175823 29.75904412 29.16905414 28.56203765 Z7.93832761 27.29831261 26.6424332] 25.97120814

48

R 0.14406366 0.15335497 0.16324551 0.17377394 0.18498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.3049827? 0,32465247 0.34559075 0.36787944 0.39160563 0,41686202 0.44374731 0,47236655 0.50283158 0.53526143 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0,77880078 0.82902912 0.88249690 0.93941306 1.00000000 1.06449466 t.1331#845 1.20623025 1.284025#2 1.36683794 1.45499141 1.5'6883030 1.64872127 1.75505466 1.8682#596 1.98873747 2.11700002 2.25353479 2.39887529 2.553589#6 2.71828183 2.89359594 3.08021685

POT*R 25.28531668 2#.58570852 23.87374376 23.15126885 22°42057388 21.68414488 20.94425559 20.20260686 19.46021253 18.71769524 17o97575638 17o23563885 !6.49930530 15°76935061 15.04869567 14.34015030 13.64604253 12.96789273 t2.30638770 11.66141209 !1.03269228 10.42023048 9.82503231 9.24948252 8.69883095 8.18983609 7.68896106 7.19183599 6,73440598 6.29285537 5.86494064 5.45019553 5°04959248 4.66481411 4.29778220 3.95009350 3.62306?25 3,31749327 3.03378812 2.77209781 2=53234451 2.31425924 2.11728695 1.94051743 1.78259690 1.54175835 1.51594433 1.40299048 1o30083899 1.20767188

R 3.27887377 3.49034296 3.71545074 3.95507672 31.10908815

POT~R 1.12203509 1.04417021 1.00297062 1.00000000 1,00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

RUTH6EI~M NUCLEAR CHARGE= ~ 4 ° 0 SHELL (1SI/2) (2Sll2) (2P1/2) (2P3/2) (351/2) (3P1/2) (3P342} (3D3/2) {3D542) (451/2) I4Pt/21 (4P3/21 (403/2) (40512I 1551/2) TOTAL

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 3 I 44

R 0. C0001222 0.00001301 0oC0001385 0.00001474 0,00001569 0. C0001670 0.00001778 0.00001893 0.00002015 0.00002145 0°00002283 0o00002430 0.00002587 0.C0002754 0.00002931 0,C0003120 0.00003322 0. G0003536 0. C~CC3764 0.00004007 0.00004265 0,00004540 0.00004833 0.00005144 0=00005476 0.00005829 0°00006205 0o00006606 0oC0007032 0.COC07485 0oC0007968 0,00008482 0. CC009029 0.00009611 0o00010231 0°00010891 0.00011593 0.00012341 0,00013137 0.00013984 0. CCC14886 0,00015848 0, C0016868 0,00017956 0.00019114 0,00C20347 0,00021859 0.00023056 0.00024543 0.00026126

RACIU$= 5 . 0 4 5 6 FERMI

SURFACE T~ICKNESS=O,5668 FERMI

EhERGY EIGENVALUES RYC6ERGS ELECTROM VOLTS 1 . 6 2 3 3 7 7 1 5 0 03 2 . 2 0 8 6 5 3 3 2 0 04 2.3549250~C 02 3.203946160 03 2 , 1 8 4 3 7 0 6 2 8 02 2.971901760 03 2 . 0 8 6 2 8 6 2 2 0 02 2 . 8 3 8 4 5 4 9 9 0 03 4°21953202C 01 5.740799890 C2 3 . 5 4 3 5 4 9 3 5 0 01 4 . 8 2 1 1 0 ~ 2 0 0 02 3 . 3 7 4 8 7 3 5 9 0 O1 4 , 5 9 1 6 1 ~ 7 6 0 02 2.16397664D 01 2 . 9 4 4 1 5 5 1 3 0 02 2o13051486~ 01 2 . 8 9 8 6 2 9 3 8 0 C2 6 . 0 3 6 9 3 5 5 2 0 O0 8 . 2 1 3 4 3 1 8 8 0 C1 3 , 9 8 2 1 1 7 0 6 D O0 5.417789~30 01 3.71932356C O0 5 , 0 6 0 2 5 1 2 8 C Ol 6.89968491C-01 9 . 1 1 5 1 2 2 3 0 0 CO 8.424155580-01 8.740256390 00 4.105207180-01 6.401575520 CO q . C4497245D 03

FET~R 7.79049996 8.28710975 8.81454506 9.37454591 9,96891343 10.59950319 11.26821611 11.97698599 12.72776318 13.52249339 14.36309053 15,25140236 16o18916722 17.17796007 18,21912543 18,31369467 20.46228405 21.66497007 22,92113724 24.22929334 25.58664619 26,98983583 28.43261605 29.90748076 31.40423495 32.90971913 34.4C731615 35.87650767 37.29262025 38.62702676 39.84825728 40.92466591 41.82923629 42.54622594 43.07729192 43.44294617 43.67696675 ~3.81666715 43,89470597 43.93544498 43,95507395 43.963~4174 43.96611525 43.96603725 43.~6466391 43,96266732 43°96033395 43,95777354 43.95502042 43,95207893

RACIAL EXPECTATION VALUES (80HR UNITS) I/(RtR~R) I/R R R~R R~R~R,~R C,O 45.95112 0.033~71 1,503360-03 5.856050-06 C°O I0. 54454 0.144672 2,47273D-02 1.054260-03 0.0 10.53639 0.122838 1,852240-02 6.893400-04 2.846680 03 9,57819 0.127604 1.985960-02 7o809040-04 ~o0 3,66085 0.398892 1.822410-01 5°!1474D-02 0,0 3.56990 0.391015 1.779320-01 5.132290-02 4,968710 02 3.43468 0,401535 1.874!60-0I 5.679340-02 7.51136~ Ol 3.26668 0.375514 1.686860-01 5 . 4 0 5 7 2 D - 0 2 7 . 1 2 2 7 1 0 Ol 3.23145 0.378935 1.716280-01 5.584530-02 0.0 1.37369 1.003265 1.141150 O0 1.96850D O0 O,G 1,25467 1.084142 1,347530 00 2.881840 0 0 7.73737D O1 1,21287 1°114463 1 . 4 2 4 3 6 0 O0 3 ° 2 2 8 1 1 0 O0 6.38896D OC 0.87118 1.564757 3.029570 O0 2.078620 O1 5.~70850 00 0,85880 1,588366 3,13006C O0 2.246170 Ol O.O 0.87837 3,430008 1.377150 Ol 3.351260 0 2

1 , 2 3 0 5 9 5 6 4 8 05

R POT#R 0.00027811 43,94894205 0,00029604 43.94559849 0,00031514 43.94203505 G.00033346 43.93823733 0,00035710 43.934189~0 0.00038013 43.g2987830 0.00040465 43.92527895 C.00043074 43o92037911 0,00045852 43.q1515680 0 , 0 0 0 4 8 8 1 0 43.90959068 0,00051957 43.90365803 0.00055308 ~3.89733457 0 . 0 0 0 5 8 8 7 6 43.89059443 C,00062673 43.88340998 0 . 0 0 0 6 6 7 1 5 43.875)5178 C , 0 0 0 7 1 0 1 7 43.86758839 0.00075598 43.85868628 C . 0 0 0 8 0 4 7 3 43.64960968 0 , 0 0 0 8 5663 4 3 . 8 ~ 7 2 0 4 2 0,00091188 43.82917778 0 . 0 0 0 9 7 0 6 9 43.817938~1 0,00103330 43.80595566 0.0010999~ 43.79318038 0.00117088 4~.77955~73 0~0D124639 43=7E503743 0 , 0 0 1 3 2 6 7 8 43.74955347 0 . 0 0 1 4 1 2 3 5 43.733043E6 0.00150344 43.71544034 0,00160040 43.69667017 0,00170362 43°61665578 0,,00181349 4 3 . 6 5 5 3 1 4 5 4 0.00193045 4 3 . 6 3 2 5 5 8 3 9 0,00205496 43.6C829357 0,00218749 43,582&2025 0.00232857 43.5~483217 0,00247875 43.82541833 0,00263862 43.4~405259 0,00280879 43,4~061327 0.00298995 43,~24~6283 C,00318278 43.386~5744 0,00338805 43,346¢4483 0,00360656 43.303282~8 0.00383917 43.25724130 0.00408677 43.20819922 0.00435035 48.15594592 0,00463092 43.10028029 0.00492959 43,04099058 0,00524752 42.97785414 0,00558595 42.9!083727 0.00594622 42,839C9507

R C.0G632972 0.0C673795 Q.0C717251 GoOO7E3509 0.CC812752 C.0C865170 C.00920968 0.0C9E0366 0.01043594 0.01110900 0.01182547 0.01258814 C.C1340001 0.01426423 0.01518420 C.01618349 0.01720595 0.01831564 0.01949E90 0.02075434 0.02209288 0.02351775 0.02503451 0.02664910 0°02B367S2 0,03019738 0.03214495 C.C3~21812 0.03642500 C.03~77421 C,04127493 0.04393693 C.04677062 C.04978707 0.05299806 0.05641614 0.06005467 0.C~392786 C.08805085 0.07243976 0.07711172 0,08208500 C.08737903 0.09301449 0.09901341 0.~0539922 0.11219~89 0. I19Z3297 C,I~713573 C,1353~528

POlaR 42.76297137 42,68199875 42°59589854 42.50438103 42.40714561 42.30388105 42.19426584 42.07796853 41.95464813 41.82395451 41.68552878 4 I . 539C0363 41.38400361 41.22014527 41.04703732 40.86428056 40.67146787 40.46818420 40°25400669 40,02850523 39.79124358 39.54178161 39.27967883 39.00449991 38°71582251 38.41324745 38.09641132 37.76500009 37,41876227 37.05751734 36,68115632 36°2896284~ 35.88291342 35.4608784g 35.02373216 34.57098472 34,1024320~ 33.61767025 33,11623865 32,59768201 32.06161225 31.50776]Ie 30,93600721 30.34638253 29.73905409 29.11429527 28o47245390 27.613~3239 27,13920023 26.4~883896

49

R POT~R R 0°14406366 25.74364433 3.27887377 0.!5335497 25.02474366 3°490342?6 0,16324551 2 4 . 2 9 3 7 1 8 8 8 31o10908815 0.17377394 23.55262784 0.18498140 22.80387150 0.19691168 2 2 . 0 4 9 8 6 6 6 0 0.20961139 2 1 . 2 9 2 6 3 2 2 1 0°22313016 2 0 . 5 3 3 5 ~ 0 4 0.23752082 19,77339865 0.25283960 19.01283206 0.26914635 18.25278180 0.28650480 17.~9483180 0.30498277 16,74124606 0.32465247 !5.9947548# 0.34559075 15.25818926 0.36787944 14.53403298 0.39160563 13.82410903 0,41686202 13.12935469 0.4437~731 12.44991807 0,47236655 11.78546215 0°50283158 1 1 . 1 3 5 7 5 8 5 0 0.53526143 10.50142064 0.56978282 @.8844-2077 0.60653066 9.28807599 0.64564853 ~,71582891 0.68728928 8 . 1 6 9 4 2 1 0 7 0.73161863 7.64756802 0.77880078 7.14664208 0.82902912 6 . 6 6 2 6 5 3 5 9 0.88249690 6.19298514 0.93941306 5.73707605 1o00000000 5,29606513 1.06449446 4 . 8 7 2 1 9 8 3 0 !.13314845 4.46803446 1.20623025 4.08597776 1.28402542 3 . 7 2 7 8 7 7 9 6 !,36683794 3.39490916 !.4549~141 3.08756286 !,54883030 2.80570905 1.64872127 2,54876274 1.75505466 2.31575596 ~.86824596 2.10548285 I,~8873747 1.9!682016 2.~1700002 1.74730698 2.25353479 1.59615143 2.39887529 1.46139976 2.55358946 1.3409854~ 2.71828183 1.23351563 2°89359594 1.13735142 3.08021685 1.05182839

POT*R 1.00450656 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

RHODIUM NUCLEAR CHARGE= 45,0 SHELL (ISL/2) (25L/2) 12PI/2| (2P312) (3SI/2| (3P1/23 I3P3/2) (3D312) (305/2} (4S~/2| (4P1/2) (4P312| 14D3/2)

1405/2) (5Sll2) TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 4 i 45

R 0,00001222 0.00001301 0,00001385 0.00001474 0,00001569 O. 00001670 0, CGCC1778 0,00001893 0,00002015 0.00002145 0.00002283 0,00002430 0.00002587 0,00002754 0.00002931 0,C0003120 0.00003322 0.G0003536 0.00003764 0°00004007 0,00004265 0°60004540 0.00004833 0.00005144 0.00005476 0.00005829 0.00006205

0.00~06606 0,~00070~2 0.00007488 0.~0007968 0.00~08482 0.00009029 0.000~9611 0.00010231 D°000|~891 0.000115~3 0.00012341 0.0~0131~7 0,00f13984 0.0C014886 C.00~15846 0.00016868 0.00~17956 0.00019114 0,0C020347 0o00021859 0.00023056 0,00024543 0,00C26126

8aCIUS= 5°3634 FERMI SURFACE THIEKNESS=O.Sb66 FERMI

EhERGY EIGE~VALUES ~CEERGS ELECTRGN VOLIS 1.704563160 03 2.319109320 04 2°49261712~ 02 3.39128037~ 03 2,31644285~ 02 3.151589990 03 2°208149920 02 3 , 0 0 4 2 ~ 2 1 0 03 4.52786636~ 0~ 6.160298020 C2 3.823727020 01 5,202295320 02 3.634995430 01 4,945520340 C2 2.373602430 01 3.22935]320 02 2.33573727D O[ 3.17784063~ 02 6.507694308 00 8,853913320 01 4,32584656~ O0 5°885444020 Oi 4.023884L60 00 5.4746~512C 01 7.509852898-01 1 . 0 2 1 7 3 8 0 1 0 01 7.178142590-01 9.766078340 O0 4.634419040-01 6,57737214~ O0 9,55138167003

RADIAL EXPECTATION VALUES (BOHR UNITS} IIiR*R*R} fIR R R~R R~R~R~R 0.0 47.12831 0.032~65 I.43216~-03 5,319358-06 9o499700-04 0,0 i0,85997 0,~40947 2,347400-02 ~.0 10.83273 0,119559 1. T54940-02 6,188380-04 3.06832~ 03 i0,23139 0,124425 1,88788~-02 7°051450-04 0.0 3.77955 0°387079 1.715710-01 4.524970-02 0*0 3,68989 0.~78716 1.668660-01 4,502760-02 5.431300 02 3.54389 0.389320 1.761220-01 5.002240-02 ~.289220 01 3.38037 0.362285 Io567550-01 4.639490-02 ~°84016D 01 3.34252 0.365717 I,595910-01 4°798440-02 C,0 1,43018 0.966170 1.058280 O0 1,690820 00 0.0 1.31118 1.039831 1,239490 O0 2°433910 O0 8,68219D 01 1.26526 1,070283 ].313570 00 2°741180 O0 7,4~704D 00 0,~26~7 1.470098 2°664000 O0 1.581280 01 8.983930 00 0,91244 i.492827 2.754350 00 1.71176~ 01 0,0 0.38855 3.339093 1,307630 01 3.044500 02

1,29949413~05

FCTw8 R 7,94382475 0,00027811 8.45024842 0,00029604 8.98811513 0,00031514 9.55920157 0,00033546 10o16534720 0,00035710 10.80844764 0,00038013 11.49044548 0,00040465 12.21331771 0,00043074 12,97905927 0,00045852 13.78966166 C.00048810 14.64708554 0.0005~957 15,55322594 0,00055308 16.50986858 0,00058876 17,51863529 0.00062673 18.58091624 0,00066715 19.6~778508 0,00071017 20.869900S5 0,00075598 22.09737213 0.00080473 23.37961196 0.00085663 24,71514665 C.00091188 26.I0139005 0.00097069 27.53437201 0,00103330 29.00841517 0,00109994 30.51575530 0,00117088 32°04610438 0.00124639 33.58616491 0.00132678 35.119123~3 0,00141235 36,62418653 0.00]50344 38.07630548 0.00160040 39,44633986 0,00170362 %0,70212BB6 0,00181349 41.81112258 0.00193045 42,74520416 0.00205496 43.48746953 0.00218749 44.03867437 0,00232857 44.419~7189 C,00247875 44.66298969 0,00263862 44.8C875034 0.00280879 44.89~25319 0,00298995 44.93282624 0,00318278 44.95335274 0,00338805 44,9621L519 0°00360656 44°96492879 0.00383917 44°96486835 0.00408677 44,~6345556 0.00435035 44,96139265 0,00463092 44.~5897965 0,00492959 44.95633073 0,00524752 44.9~348208 0,00558595 44.~5043832 0,00594622

POT*R 44.94719225 44.9~373215 44.gA004437 44,936113qg 44.93192502 44.92746041 44,92270195 44.91763022 44.91222450 44.90~46272 44,g0032129 44.8937750~ 44.88679729 44.87935928 44.87143053 44.86297848 44.8~96838 44.84436317 44.83412329 44.82320655 44,811567~3 44.79915~42 44.78592~77 44.77182435 44.75~78485 ~4.74014913 44,72365088 44.70541943 44.685~7~42 44,66525057 44,64314731 44.619578%9 ~4,59444707 44.567649~5 44,539C766~ 44°50861074 44.47612794 44o44149622 44.404579~ ~4.36521720 44.32326365 44.278~49~3 44,2~089548 ~4.1801~778 44.12601900 44,06839194 44°007018~1 43.94166958 43.872104]4 43°7~867226

R 0.00632972 0,00673795 C.00717251 0.~07E3509 C.00812752 0,00865170 C.00920968 0.00980366 0,01043594 C.01110900 C.0]]82547 0.01258814 0.01840001 0.01426423 0.01518420 0.01616349 0°01720595 0.01831564 0.01949690 C.02075434 6o02209288 C.02351775 0.02503451 C.02664910 0°028~6782 0.03019738 C°03214495 0.03421812 0.03842500 C.03877421 0,04127493 ~,043~3693 0.04677062 ~,04~78707 0,0~2~9806 0.0564~14 0,06005467 0.063~2786 C.06605085 C.07243976 0.07711172 ~°082~8500 ~.~8737903 0°f~C1449 0.C~901341 0.I0539922 C.II~19689 ~,11943~97 0.I~713573 0°I~33528

POT~R 43.71930898 43.65554031 43.54648039 43.45183215 43.35128758 43,24452796 43.13122425 43,01103738 42.8856186~ 42~74861026 42,e0564532 42.45434850 42.29433605 42.12521599 41.94658816 41.75804413 41,55916719 41.34953297 41,i2870667 40.89624985 40.651715~C 40.39465580 40,12462174 39.84117354 59.54388738 39.2323669~ 38.90625661 38,56525486 38.20912612 37.837706~ 37.45089751 37,04865040 36°630~2841 36,19766~16 35.7487095~ 35o2838146~ 34.80261376 34,30465802 33°78946565 33,25658701 32,70566225 32°13646596 31.548~2&04 30°9431~181 30,319229~5 29°67757250 29°01850439 ~8.54244820 27,649&!670 26,94157631

50

R 0,14406366 0.15335497 0.16324551 0.17377394 0.18498140 0,19691168 0.20961139 0,22313016 0,23752082 0.25283960 0,26914635 0,28650480 0.30498277 0.32465247 0,34559075 0,36787944 0,39!60563 0.41686202 0.44374731 0,47236655 0.50283158 0.53526143 0.56978282 0.60653066 0°64564853 0.68728928 0,73161563 0.77880078 0.82902912 0.88249690 0°93941306 1.00000000 1.06449446 1.13~14845 [.20623025 [,28402542 ~o3668379& 1.4549~141 [,54883030 1,64072127 I,75505466 1.868245~6 1.98873747 2.I]7000n2 2,25353479 2.39887529 2,553~946 2.7182~]83 2.8945959~ ~,C~02~685

POT#R 26.21836524 25.48160928 24.73311267 23. g7511005 23.21004264 22,4&018048 21.66725297 20.89235549 20.I[617029 19.33945064 18.56342074 17.78998~97 !7.02162915 !6.26110727 15o51104807 14.77352649 14.04983720 13,34039905 12.64501472 II°96535634 11.29567798 i0.643544~3 [0.01001294 9.~9894649 8*81309404 8.25239159 7.71383806 7°19333376 6o68779~74 6.19616581 5.71947609 5.26005468 4,82086704 4.40476376 4°01410290 3.6504766& 3.31466363 3.00671424 2.726039]0 2°&7161449 2.24205003 2.03~79089 1.85105922 !,68603870 1.53~84840 [.~0763231 ~.29060345 1.18612028 1.0~274445 ?.02081738

R 3.27887377 3I,I0908815

POT*R 1,00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

PA[LAOIUM NUCLEAR CHARGE= 4 6 . 0 SHELL (181/2} 1281/2) (2P1/2} I2P312) I381/2) (3Pl/2) I3P3/2) (3D3/2) I3D512} (4Sl/2) 14Pl/2) (4P3/2) (4D3/21 (405/2) TOTAL

¢ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 46

R 0,000.01222 0,00001301 0,00001385 0.00001474 0.0G001569 0,00001670 0.00001778 0,00001893 0.00002015 0.00002145 0.00002283 0.00002430 0,00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0,00003764 0. CCC04007 0.00004265 0.00004540 0.00004833 0.00005144 0.00005476 0.0¢005829 0.00006205 0.000066C6 0.00007032 0.00007485 0.00007~8 0.00008482 0.00009029 0.00009611 0.00010231 0. GCC10891 0,00011593 0.00012341 0.00013137 0.00013984 0.00014886 0.00015846 0.00016868 0.~0017956 0.00019114 0.CC020347 0.00021659 0.00E23056 0.00024543 0.00026126

RADIUS= 5 . 1 1 5 9

FERMI

SURFACE T~ICKNESS=O.S666 FERMI

ENERGY E]GENVALUES R¥[eESGS ELECTRCH VOLTS 1 , 7 8 7 6 2 0 1 7 0 03 2 . 4 3 2 1 1 0 8 7 0 04 2 . 6 3 1 5 0 8 8 6 0 02 3 . 5 8 0 2 4 6 7 5 0 03 2 . 4 4 9 6 6 1 1 0 0 02 3 , 3 3 2 8 3 7 4 2 8 03 2 , 3 3 0 3 4 7 9 9 0 02 3 . 1 7 0 5 0 8 3 6 0 03 4 . 6 1 5 2 5 5 6 7 0 Ol 6 , 5 5 1 2 9 9 7 9 0 C2 4.C82599130 01 5 . 5 5 4 4 9 8 5 9 0 02 3 . 8 7 2 0 2 9 1 9 0 01 5 , 2 6 8 0 1 1 8 8 0 02 2 . 5 5 9 6 2 6 1 1 0 O1 3 . 4 8 2 4 4 8 1 2 0 02 2 . 5 1 6 9 5 0 2 7 0 01 3 , 4 2 4 3 8 ~ 3 5 0 02 E.696206670 O0 9 . 1 1 0 3 9 0 0 7 0 01 4 , 3 9 3 1 8 3 9 8 0 00 5 , 9 7 7 0 5 8 6 0 0 O1 4 . 6 5 1 5 0 4 3 6 0 00 5 . 5 1 2 1 9 2 2 2 0 01 6.000922790-01 8 . 1 6 4 4 8 5 4 9 0 O0 5,635667730-01 7 , 6 6 7 4 9 5 0 1 0 00 1 . 0 0 7 4 5 8 4 6 0 04

PGTtR 8,04934815 8,56261698 9,10777848 9.6E663997 10,30107391 10,95301147 11o6'~43353 12.37735848 13.15382604 13.97587624 14,84552240 15.76471688 16.73530792 17.75898565 18.63721503 lS.97115283 21.I6156553 22.4£860397 23,71185036 25.06993227 26.~8039744 27.93942308 29.44149286 30.97901633 32.54188855 34~11699619 35.68769370 37.23330837 38.72880040 40.14482480 41.44863335 42.60648181 43.58825300 44.37430855 44.96255729 45.37138227 45,63498057 45.79316758 45.88185031 45.92827810 45.95072958 45.96037729 45.9~355077 45.96359955 45.96218208 45.96006428 45.95757296 45.95483376 45.95188647 45.94873676

RADIAL EXPECTATION VALUES (80HR UNITS) I/IR~R~R} 1/R R R*R R~R~R~R 0.0 48.31502 0.031793 1.365600-03 6.84098~-06 C,O 11.13837 0.137389 2.230730-02 8.578140-04 0.0 11,~3206 C,116428 1 , 6 6 4 5 4 0 - 0 2 5 . 5 6 7 8 3 0 - 0 4 ~.301890 03 ~ 0 . 4 8 5 1 5 0.121395 1.796730-02 6.38256C-04 0.0 3,89915 0 , 3 7 5 9 0 2 1,61777D-01 4 , 0 1 6 3 6 0 - 0 2 0o0 3.81067 0.367128 1.567720-01 3.965840-02 5 , 9 2 3 0 4 0 02 3,65327 0,377821 1,658190-01 4,423620-02 9 . 1 1 8 6 5 0 01 3.49373 0.350011 1.461000-01 4.008490-02 8 , 6 0 1 9 1 0 O1 3,45273 0 , 3 5 3 4 5 7 1 , 4 8 8 4 4 0 - 0 1 4~t50808-.02 0.0 1.48275 0 . 9 3 4 2 9 3 9 . 9 0 1 8 7 0 - 0 1 1 . 4 8 3 7 5 8 O0 0,0 1,36158 1 , 0 0 3 8 8 1 1,15661D 00 2 . 1 3 0 4 9 0 O0 ~.59199D 01 1.31070 1 . 0 3 5 3 4 5 1 , 2 3 0 8 7 0 O0 2 . 4 2 2 4 3 0 O0 8 . 0 8 8 0 0 0 00 0.94293 1 . 4 6 9 6 0 2 2 . 7 3 5 9 6 0 O0 1 . 9 0 0 5 4 0 01 7 , 4 ~ 5 5 5 0 O0 0,92553 1 , 5 0 1 0 9 5 2 , 8 7 1 5 2 0 O0 2 . 1 4 7 7 9 0 01

h 370677460 05

R 0,00027811 0,00029604 0,00031514 0.00033546 0,00035710 0,00038013 0.00040465 0,00043074 0.00045852 C.00048810 0.00051957 0°00055308 0.00058876 0.00062673 0.00066715 0.00071017 ~.00075598 0.00080473 C,00085663 0.00091188 0.00097069 0.00103330 0.00109994 0.00117088 0.00124639 0.00132678 0.00141235 0.00150344 0.00160040 0.00170362 0.00181349 0.00193045 0.00205496 0.00218749 0.00232857 0.00247875 0,00263862 0.00280879 0.00298995 0.00318278 0.00338805 0.00360656 0.00383917 C.00408677 0.00435035 0.00463092 0.00492959 0.00524752 0.00558595 0.00594622

POT*R 45,94537744 45,94179647 45,~3797970 45.93391170 45,929575~0 45,924~5462 45.92002900 45.914778~2 45.90918292 45.90321811 45.89686007 45.89008275 65.88285835 45.8~515722 45.866~4775 45.85819617 45.84886649 45.83892029 45,82831660 45.81701169 45.804958~1 45.~210852 45.77840743 45.78379903 45.74822294 45.7~614~6 45.71390582 45.69502294 45.674~8808 45.6~341811 45.630524~3 45.60611272 45.58008253 45.552326~8 45.522~3235 45.49117776 45,45753474 45.421~6689 45.38342~45 45.~42668~3 ~5.2~922271 ~5.2~291871 45.203574~6 45.15099930 45.0~498903 45.035330~6 44.97179961 44.90416005 44.83216471 44.75555479

R 0,00632972 0,00673795 0,00717251 0.CG7E3509 0,00812752 0,QC865170 0.00920968 0.00980366 0.01043594 C.01110900 0.01182547 C.012~8814 C.01340001 0.01426423 0.01518420 C.01616349 0.01720595 0.01831564 0,01949690 C.02075434 0.02209288 0.023~1775 0.02503451 0,02664910 0.02836782 Q.03019738 0.0~214495 0.03421812 0.02642500 0.03877421 0.04127493 0.C4393693 0.04677062 C.04978707 0.06299806 0.05~41614 0,06005467 0.C~392786 0.06805085 C.07243876 0.C7711172 0.08208500 0.0~7~7903 0.0~301449 0.0~901341 0.10539922 0.11219689 0.119~3297 0.12713572 0.13533528

POT*R 44,67605991 44,58739817 44,49527622 44.39738941 %4.29342206 44,183C4770 44.065929~1 43.94172020 4~.81006334 43.67059272 43.52293320 45.36670081 43.20150296 43.02693850 42.84259767 42.64806210 42.44290469 42.22668978 41,99897346 41.75930465 41.50722697 ~1.24228206 40.96401457 40.67197944 40.36575157 40.04493773 39.70919006 39.35821891 38.99180273 38.60978960 38.21208757 37,79863891 37.36938137 36.92420150 26.46289428 35.98514217 35,49052357 34.97855159 34.44873156 33.90062584 33.3339056~ 32.74838688 32.14403800 31.520970t3 3C.87940922 30.2196669~ 29.54212237 28.84722516 28.13554517 27.40785275

51

R 0.14406366 0,15335497 0.16324551 0.17377394 0.18498140 0,19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0°28650480 0°30498277 0.32465247 0.34559075 0.36787944 0.39160563 0.41686202 0p44374731 0,47236655 0.50283158 0.53526143 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.00000000 1.06449446 1.13314845 1.20623025 !.284025~2 1,36683794 1.45499141 ~.54888030 1.64872127 1.75505466 1.86824596 1.988737~7 2.11700002 2.25353~79 2.39887529 2.55358946 2.71828~83 2.893595~4 31.10908815

POT*R 26,66524584 25.90925146 25,14186774 24,36543770 23,58234786 22,79464425 22.00375642 21.21056723 20,41574802 19.62024376 18.82557193 18.03389123 17.24779332 16.46992021 15.70257464 14.94734129 14.20497120 13.47543723 12,75836248 12.05367384 11.36236610 10.68707394 !0.03169806 9.39995774 8.79318220 8.2094595I 7.64487673 7.09587852 6.56091244 6.04069831 5.53777282 5.05555587 4.59766338 4.16723745 3.76664078 3.39727769 3.05958200 2.75315854 2.47687692 2.22910765 2.00781538 1.81075841 1.63555594 1.47984211 !.3413177o 1.21787718 1.10765408 1.02355466 1.0000~000 1.00000000

POT*R

LU, CARLSON, MALIK, TUCKER, A N D N E S T O R

SILVER NUCLEAR CHARGE= 47~0 SHELL (191/2) (291/2) (2P1/2) {2P3/2l (3S1/21 (3P1/2l (3P312) (303/2) (3D5/2) (#SI/2) (4Pll2) (#P3/2) (4D3/2! (405/2) (591/2) TOTAL

G 2 2 2 4 2 2 # # 6 2 2 4 4 6 I 47

R 0.C0001222 0.C0001301 0.00001385 0.00001#74 0.00001569 0.00001670 C. 00001778 0. C0001893 0.00002015 0.00002145 0.00002283 C. 00002430 0.00002587 0.00002754 0.00C02931 0.00003120 0.00003322 0.00003536

0,00003764 0.00004007 0.00004265 0.00004540 0.0000~833 0.00005144 0o.00005476 0100005829 0.00006205 0,000066©6 0.00007032 0.00007465 0°00007968 0.00008482 0.00009029 0°0000~611 0,00C10231 0.000108~1 0.00¢11593 0,00012341 0.00013137 0.00~13984 0.00016886 0.00015866 0.00C16868 0.00C17956 0.0001911~ 0.00020347 0.00021659 0.0C023056 0.00024543 0.00026126

RAO|~$~ 5 . 1 3 3 2

FERM!

SURFACE THICKNESS=O.5666 FERMI

EEERGV E IGEffi/ALUES RYEBERGS ELECTAC~ VOLTS 1. ET3457180 03 2.5~8894709 04 2 . 7 8 0 9 5 5 8 5 0 02 3 , 7 8 3 5 7 3 8 6 0 03 2 , 5 ~ 3 3 4 0 7 5 0 02 3o528317890 C3 2.#6216388~ 02 3.34984783C 03 5.174406130 Ol 7 . 0 3 9 9 3 4 7 7 0 02 4°412864370 O1 6.00383437C 02 4 . 1 7 8 5 6 6 9 3 0 01 5 . 6 8 5 0 6 5 6 7 0 02 2 ° 8 1 4 8 9 7 7 0 0 O1 3 . 8 2 9 7 5 2 7 6 0 02 2,7669~264.001 3 . 7 5 # 5 4 9 2 8 0 02 7 . ~ 7 4 6 ~ 1 0 4 0 O0 1 . 0 1 6 9 4 1 8 9 ~ 02 5.6337~516~ O0 6.8~..8602120 O1 4 . ~ 1 8 8 3 ~ 5 0 O0 6 . 3 1 5 4 2 2 3 7 0 01 9.171541670--01 1 . 2 4 7 8 1 5 7 6 0 C1 8.~0826886C--01 1°184786100 C1 5.¢8239035~--0t 6 . 9 1 4 7 4 4 5 4 0 O0 h061464310

FCTtP 8.20070#19 8.72366305 9.27912476 9.86893275 10o49499811 11.15929112 11.86383421 12.61066870 13.40193867 14.23966976 15.1259#191 16.06275475 17.05200404 18.0S5427C5 19,1945~480 20.35052814 21.56419442 22.83578072 2#°16483900 25.55003778 26.88893~14 28.47769936 30.01079145 31.58056882 33,17684249 34.78637267 36.39233208 37.97379351 39.50536590 40.95722328 42.29596501 43°48698196 44.497~7441 45,31140992 45°92088512 46.34546238 46.61973689 46.78455243 #6.87703346 46°92548071 46,94892#90 ~6°95901285 46.96234678 46.96242150 46°96096762 46.9587846,~ 46.95621318 46°95338#98 46,95034150 46°94708676

04

RAOIAL EXPECTATION VALUES {BOHR UNITS} 1/(R*R*6) 1/R R R*R R*R*6*R 0o0 49.51138 0.0310521 , 3 0 3 3 0 0 - 0 3 4 , 4 1 3 7 3 0 - 0 6 0,0 11.43969 0o133~88 2,12199C-02 7 , 7 6 1 8 3 D - 0 4 C.O 11.43411 0 . 1 1 3 4 3 9 1 . 5 8 0 4 7 0 - 0 2 5.020480-'.04 3 . 5 4 7 5 1 0 O~ 1 0 , 7 3 9 2 0 0.118506 1,711960-02 5.79064D-04 ~.0 4.01976 0°365308 1. 527660-01 3 , 5 7 5 8 6 0 - 0 2 C.O 3.93235 Go356185 1 . 4 7 5 3 7 0 - 0 1 3 . 5 0 5 3 4 C " 0 2 6 . 4 4 5 2 5 9 02 3.76287 ~.366977 1°563930-01 3.926360-'02 1,00032D 02 3.60707 0,338558 1.365120-01 3.482080-02 ~.410750 C1 3.56294 0.342023 1.391740-01 3.610160"02 0.0 1°5~2~6 0.9002369,187880-01 1.27220D O0 0.0 1.42315 C.962150 1.06117D O0 1 . 7 7 9 5 2 0 O0 1 . 0 7 6 1 3 0 02 1.36817 0 . 9 9 3 0 3 8 1 . 1 3 0 8 2 0 00 2 . 0 2 7 6 1 0 O0 9.983930 O0 1.03159 1.318096 2.13091C O0 9.889%3D O0 9.235750 OC I.01515 1.339857 2.20785D O0 1.07597C 01 0,0 0,40877 3.179871 1.18993D 01 2 . 5 5 5 2 1 0 02

1°444154030 05

R 0.00027811 0.00029604 0.00031514 0,,,00033546 0.00035710 0.00038013 C.0004.0#65 0.0004307# 0.00045852 0 ..000#8810 0.00051957 0.00055308 0.00058876 0.00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0-00091188 0.00097069 0.00103330 0.0010999~ 0.00117088 0.00124639 0.00132678 0.001~1235 0.0015034#

0.00160040 0.00170362 0.00181349 0.00193045 0.00205496 0,00218749 0,00232857 0.00247875 0.00263862 0.00280879 0.00298995 0.00318278 0,00338805 0.00360656 0.00383917 0.00408677 0.00435035 0.00~J63092 0.00'692959 0.00524752 0.00558595 0,00594622

POT~R 46.94361938 46.93992093 46.935~7880 46.92177701 46.92729844 46,92252481 #6.91743661 46.91201304 46.90623190 46.90006952 46.89350065 46.88649635 46.87903387 46.87107655 46.86259367 46.85355034 46.84390933 46.833630~0 46.82267268 46.81098~45 46~79853298 46.78~25182 46.73109108 46.75599223 ~6,73989284 ~6o72272633 46.70442172 46,68490337 46.68409063 46.64189758 46.61823270 46°59299854 46°56609135 46°5374C077 46.50680939 46.47419244 46.43941736 46.40234344 46°38282139 46.320692~9 46.2757906T 46.22793715 46.17694508 46°12281670 46°064~4350 46.00310598 45.93747340 45.86760354 45.79324284 45.71412522

R 0,00632972 0.00673795 C.0C717251 0.00783509 0.00812752 0,00865170 £.CC920968 C.00980366 C.01043594 0.01110900 0.01182547 C.01258814 C.01340001 0.01426423 C,01518420 C.01616349 0.01720595 0.01831564 0.01949690 ~.02075434 0.02209288 C.023~1775 Q.02503451 0.026~4910 0=02838782 0.03019738 0.0~214495 C,03421812 0.03642500 C.03877421 0.04127493 0.043~3693 0.04677062 C.04978707 0.05299806 0°05641614 0°06005467 C,08392786 C.06805085 0.07243976 C.07711172 C°08208500 0.08737903 0oC9301449 C.09901341 0.10539922 0.11219689 C°11943297 0.12713573 0,13533528

POTtR 45.62997416 45,56050065 45,44540437 #5.34437365 45.23708568 45.12320684 45.00239300 44.87428987 44.73853338 44.59474995 44.44255683 44.28156226 44.11136560 43.93155736 43,74171914 43.54142357 43.33023423 43,10770591 42.87338513 42.62681154 42.36752020 42.0950456¢ 41.80892742 41.50871870 41,193996#4 ~0.86437411 #0.51951521 40,15914505 39.78305802 39.39111486 38.98322716 38.55932593 38.11931911 37.66304593 37.19024308 36.70053504 36.193#5470 35.66849159 35.12515280 34.5630254~ 33.98182119 33.38140328 32.76178521 32.12311#97 31°46564540 30.78970823 30.09570615 29.36#13076 28.65563117 27,9111085~

52

R 0.14406366 0.15335497 0,16324551 0.17377394 0°18498140 0,17691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0.32465247 0.34559075 0.36787944 0.391605~3 0.41686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978282 0.60653066 0.84564853 0.68728928 0.73161563 0,77880078 0®82902912 0.8824o690 0.93941306 1.00000000 1.06449446 1°133148~5 1.20623025 1.28402542 1.36683794 1.45499141 1.54883030 1.64872127 1.75505466 1.8682~596 1.98873747 2.11700002 2.25353479 2.3988752q 2.55358946 2.71828183 2,89359594 3,0~021685

PCT*R 27.15184460 26.37957633 25.59647595 24. 80494417 24.00725266 23.20519601 22.39994147 21.59225008 20.78287880 19.97301880 19.16447556 t8.35960490 !7.56101934 16.77116445 15.99196284 15.22451579 14.46912661 13.72553t56 12.99350100 12.27362260 11.56798205 10.88031795 10.21#83905 9.57416320 8,95759149 8.36169426 7.78255928 7.21788427 6.66780563 6.13~48618 5.62138153 5.13226428 4.67062254 4.2391~038 3.83951669 3.47243873 3.13765365 2.83419772 2.56052499 2°31475919 2.09477879 1.89839340 1.72337717 1.56758127 1.42894878 1.30559394 1.19581784 1.09815446 1.02257542 1.00000000

R

3 1 . 10908815

POT*R 1,00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

CADMZUR NUCLEAR CHARGE= %8.0

RADIUS= 5.2511 FERMi SURFACE YHICKNESS=O.5666 FERNI

SHELL ~ llS1121 2 1251121 2 (2P142! 2 (2P3/21% (3S1/2) 2 (3P1/2J 2 13P3121 4 (3D3/2| 4 (30512i 6 14Sll2J 2 (6P1/2| 2 (6P3/2} 6 (6/)3/2) 4 (4.95/2) 6 (5Sll21 2

E~ER6V E | G E ~ L U E S R¥DEER4S ELECTRCN VOLTS 1.961592110 03 2.66880~910 C4 2.935825840 02 3.99427~130 03 2.74237835D 02 3,731088020 03 2.5984.39530 02 3°53525493D 03 5,553697640 01 7.55569987C C 2 4 , 7 6 2 7 1 ~ 0 0 01 6,479814470 02 4,50265202D 01 6.12599315E 02 3,087389020 01 4.20048838D 02 3.033745370 01 4.127501580 02 8,33R851370 O0 1.13452574D 02 5,755370220 O0 7.83035385D 01 5,306"779830 GO 7,220033170 01 1,302586980 O0 1.77220867C 01 1.215278010 O0 1.69423810D 0[ 6,051338600-01 8,237109300 O0

]OTAL

1.117169080 04

68

R 0°00001222 0°00001301 0.00001385 0°00001474 0°00001569 0,00001670 0,00001778 0,00001893 0.00002015 0.00~02145 0,00002283 0.00002430 0.00002587 0,00002754 0°C0002931 0.00003120 0.00003322 0.000035~ 0.000037~4 0o00004007 0,0000~265 O, O00Gee560 0.00004833 0w00005146 ~.00005~76 0,00005829 0.00006205 0.000066(6 0.00007032 0.COC07485 0.D0007968 0.00008682 0.00009029 0.00009611 0,00010231 0, C0010891 0.00011593 0.00C123~1 0.00C1313~ 0.00013984 0o00014886 0.00C15846 0.00C16368 O. 00017956 0,0001~114 0,00020347 0.00021659 0*D0023056 0.00024563 0,00626126

F~'T~ R.213926L;?. 8.7~7~JB~63 9,2~666551 9.8E583370 10,51342029 11,1~i7~ 11,8858~067 12,634924"17 13~28~5017 14.2~920460 15,15~T0871 16.09923515 17,~9276669 18°I~1164*B3 17o24600523 20,~086q787 21,630.I~858 22,91'0~3790 24e25~25298 25,64860700 2?,10242001 28,6¢0794v~1 30.16269776 31.75708619 33°38246368 35,02637842 36,67287060 38,30191351 39o88899~82 41o40468878 42.81564871 46.08590653 45.18107360 46.07492524 46,75759127 47.24122073 ~7°55802143 47.7503~279 47.85902456 47.91628124 47.96418523 47°95637565 47.96061938 47.96103775 47°95967359 47.95747168 47*95483619 17*95192360 17,94870478 17*94562866

RADIAL EXPECTAIION VALUES (80HR UNITSI 1/(RWR*R) I/R R R*R R*R~RtR C.O 50,71769 0,030342 1.26490~-03 4.03118D-06 C.O 11°76412 0.130731 2.02044D-02 7.03671D-06 0.0 11,73922 C.110580 1.50213D-02 4.53612D-04 3.80971D 03 10,99372 0 . [ [ 5 7 4 7 [.63294D-02 5.265080-04 D.O 4.14148 0.355243 1.64446D-01 3.19242D-02 0.0 4.05509 0.365822 1.39053D-01 3.108090"-02 6.999570 02 3.87283 0.356715 1.477330-01 3 . 4 9 6 3 4 0 - 0 2 l*Og457D 02 3.72050 0.327831 1.27841D-01 3.03954D-02 1.026870 02 3.67307 0.331318 1.30429D-01 3.15537D-'02 0.0 1.60390 0.867798 8.532310-01 1.092290 O0 C,O 1.48680 0,922664 9,746430-01 1,689740 O0 1.20570D 02 1,42757 0,952910 1,039910 O0 1,700860 O0 Io203608 01 1o11359 1,210047 1,766120 00 6,242170 O0 1.113C50 01 1,09698 1.227647 1.820570 O0 6.68~600 O0 0.0 0.49791 2*844683 9,466680 O0 1.59272D 02

1.519942050 05

R 04000.2¥821 .0.,0002~604 0,00031516 0,00033566 0,00035710 0.00038013 0,000z~0~65 0~00063074 @,0004.5852 0.000.~8810 0,00051957 G*00055308 0,00058876 0.00062673 Go00066715 0,00071017 ~o00075598 0.00080673 ~o00085663 0,00091188 0,,00097069 0,001033~0 0,00109994 0,00117088 0.00124639 0,00132678 0,001~1235 0,00150346 0..00160040 0,00170362 0,00181349 0.00193045 0.00205496 0.00218749 0.00232897 0.00267879 0.00263862 0.00280679 0.00298995 0.00318278 0.00338805 0,00360656 0.00383917 0.00408677 0.00635035 0,0046~092 0.00492959 0,00524752 0,00558995 0.00596622

PpT#R 47.91184847 ~7.93803169 47,93396320 47,92qE2655 67,92500606 67,92007679 47,91~82686 67.90922609 ~7.90325821 47°89689656 67,89011497 47,88288566 ~7.87517891 47.86696305 47.85820424 47.84886644 47.83891116 47.82829736 47.81698122 47.80491604 47,782051~8 47,77833586 47.76371098 47.74811687 47°7~148902. 47.71375867 47.69485250 47.67469238 47,65319503 47,8~027174 47,60582802 47.57976327 47.5~1~7045 ~7,~2233585 47.49073778 47.45704817 ~7.42113013 47.38Z83864 47.34201987 47.2~8510~6 47.25213907 47.20272205 47.150C6706 47.09397075 47.0~4218~3 46.97058584 46.902834~6 46,8~071740 66,75397320 46,67233023

R 0.00632972 0,00673795 0,00717251 C,00763509 0,00812752 C.CC865170 C, CC920968 0.00980366 0.01043594 C.C1110900 C.01182547 0.01258814 ~.01340001 0.01426623 C.01518420 0.01616349 0.01720595 0.01831564 0.01949690 0.02075434 Co02209288 0.02381775 0.~2503451 ~,02664910 0°C2836782 C.03019738 0.03214495 0°03421812 0.03642500 0°03877421 C,04127493 0*0639~695 0,~4677062 0°04978707 C,0~2~9806 0°0~641614 C,fl60C5467 0.063~2786 0*088050~5 0*07243976 0.07711172 0,Cfl208900 0,0~737903 0,09301449 0,09901341 0,10539922 0,11219689 0,I]q43297 0,12713573 0,13839928

POT*R 46.58590465 46,69320086 46,34511166 46,29091843 66°18029138 66*06288981 65.93836248 45,80636794 65°666~7489 65°51836220 45.36161974 45.19584795 65.02063818 44.83557264
53

R 0.14406366 0.15335497 0.1632455[ 0,17377394 0,18498140 0,19691168 0,20961139 0*22313016 0.23752082 0.25283960 0,26914635 0,28650480 0,30498277 0,32455247 0,36559075 0,36787944 0,39160563 0,4[686202 0.4437473[ 0,47236655 0.50283158 0.53526143 0.56978282 0.60653066 0,64564853 0,68728928 0.73161563 0,77880078 0,82902912 0°88249690 0°93941306 Io00000000 1.06449446 ~.13314845 1.20623025 ~°28402542 I°3668379~ 1.45499141 1.5488~030 ~.64872127 I°75505466 1.86824596 1,98873747 2.11700002 2,25353479 2.39887529 2,55358946 2.71828183 2,89359594 3.05021685

P(TfSR 27.64069381 26.85268788 26,05643676 25,24832828 24,43645534 23.62036724 22°80096102 21,97902423 21,15549|39 20,35169812 19o50981619 t8.69227234 17°88159704 17,07994939 16,28882467 15,50886544 14,74004574 [3,98208938 13.23521931 12.50098016 I[.78262989 1!.08461388 I0.41057072 9.76126466 9o13409673 8.52502996 7,93103243 7.35138777 6°78775733 6.24332882 5,72199240 5°22743722 4°76268740 4.32977009 3.92966860 3.56245232 3.22741471 2.92336337 2.64873588 2°40180468 2.18069153 1.~8944749 1.80801149 1,6522556& 1.51399419 1.99106043 1.28138609 1.183070.78 1.09447812 1.02328962

R 3.27887377 3[.I0908815

POT*R 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

INDIUF NUCLEAR CHARGE= 49,0 SHELL (1S1/2) {25112) I2Pl/23 (2P3123 (351/2) (5Pl/2I (3P3/2) (303/2) {305121 I451123 (4P1/2) (4P3/23 (40312) (40512) (551/2) (5P1/2) TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 1 49

K 0,00001222 0+00001301 0,00001385 0,00001474 0.00001569 0,00001670 0,00001778 O, 00001893 0.00COZ015 0,00002145 0,00002283 0.0~002430 0,00002587 0,00002754 0,00002931 0,00003120 0=00003322 0,00003536 0+00003764 0,00004007 0,0000~265 0,0000~5~0 0,00004833 0=00005144 0,00005476 0,00005829 0,00006305 0.00006606 0,00007032 0.000074~5 0,00007968 0,00008482 0o~0009029 0,00009611 0,00010231 0,00010891 0,00011593 0.00012341 0.00013137 0,00013984 0,00014886 0,00015846 0,0CC16868 O, 00017956 0.00~19114 0.00020347 0,00021659 0,00023056 0,0~024543 0,0~026126

RADIUS = 5 , 2 6 7 6

FERMI

SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES RY£EECGS E L E O T R O NVOLTS 2 , 0 5 2 1 5 3 9 1 0 03 2 , 7 9 2 0 1 6 9 6 0 04 3.C9719309C 02 4,21382411C 03 2 , 8 ~ 7 8 3 1 3 6 0 02 3 , 9 4 2 5 8 8 5 0 0 03 2 , 7 4 0 1 8 2 4 0 0 02 3,728100360 03 5,~6284796~ O1 8 . 1 1 2 6 3 3 5 4 0 02 5,142460360 O1 6 . 9 9 6 4 7 1 5 9 0 02 4,85448138~ 01 6 , 6 0 4 6 6 7 5 5 ~ 02 3,38726091~ 01 4 , 6 0 8 4 7 0 0 9 0 02 3,32740294C O1 4 , 5 2 7 0 3 1 5 2 ~ 02 4 3 9 4 5 0 8 9 3 0 O0 1.27818112C 02 6 . 6 6 4 5 1 9 1 5 0 O0 9 , 0 6 7 2 7 8 2 4 0 O1 6 , 1 5 2 5 4 5 8 5 0 OO 8 , 3 7 0 7 2 3 2 0 0 Ol 1,861521658 O0 2 , 5 3 2 6 5 6 0 5 0 01 1 . 7 9 1 5 9 5 3 3 0 O0 2,43751920C 01 T,899155630-01 h 0 7 4 7 0 3 8 2 D 01 3,58232753D-01 4 . 8 7 3 8 6 4 0 7 0 CO 1 ° I 7 4 5 5 3 4 0 0 04

FET~R 8°3625476? 8=89612231 9,66292109 10.08484170 10.70385373 11,38199284 12,10135248 12,86407249 13,67232378 14,52828838 15,43413356 16.39197890 17,40385463 18+471~942 19,55704523 20,781436(~. 22,02583118 23,33072692 24,69596259 26812053485 27,60237649 29,13808852 30,72261884 32=3488R036 34,00730357 35,6~532430 37,36682006 39.03153505 40,65455441 42,2062893~. • 43°65253873 ~4,95663995 46,08319210 47,00478075 47.71039237 48,21148895 48,54040282 48.74037837 48.85349923 48,91313583 48,94221901 48,95493926 ~8,95938404 ~8,95984522 48.95845107 48.95618583 48,95347067 k8,~5046870 48,94723303 48,94377310

RADIAL EXPECTATION VALUES (BOHRUNITS) I/(R#R~R} I/R .R R~R RtR#R~R C.0 51°93464 0 , 0 2 9 6 6 0 1.190070.--03 3 . 6 8 7 8 6 0 - 0 6 0.0 12,05181 0 , 1 2 7 6 0 9 1 . 9 2 5 4 8 0 - 0 2 6,390990-.04 C,O 12,06750 0 , 1 0 7 8 4 2 1 , 4 2 9 0 0 0 - 0 2 4.106360"-04 ~ . 0 7 6 8 9 0 03 11,24871 0,113110 1.559t60-02 4,797200-04 0,0 4,26434 0 . 3 4 5 6 6 6 1°367490-01 2,857480"-02 0-0 4.17887 0 , 3 3 5 9 9 5 1 , 3 1 2 4 4 0 - 0 1 2,764080"-02 7.5871'60 02 3.98313 0.346993 1 . 3 9 7 5 8 0 - 0 1 3,123078-02 1 , 1 9 4 8 0 0 02 3,834~0 0 . 3 1 7 7 6 4 I,~99740-01 2 , 6 6 5 4 0 9 - 0 2 0,321275 I°224940-01 2°77060~-02 1°11770~ 02 3,78313 C.0 1,66655 0,837124 7.934350-01 9 , 4 0 0 6 6 0 - 0 1 0,0 1.55186 0 . 8 8 5 5 2 5 8.966610-01 1,250740 O0 1 . 3 4 7 6 4 0 02 1,~8827 0.915110 g.577030-01 1 . 4 3 0 1 1 ~ O0 1,4~313D Ol I.19492 1 , 1 2 0 6 2 2 1,496460 O0 4 . 2 0 9 4 8 0 00 1,324010 01 1.17786 1 . 1 3 5 5 2 9 1 . 5 3 7 7 2 0 O0 4,463810 O0 0.0 0,51888 2 , 5 0 7 0 9 4 7 , 2 5 4 8 5 0 O0 0.901080 Ol 0.0 0,36601 3 , 5 8 ~ 9 2 2 1 , 5 4 0 7 8 0 01 4 , 6 0 5 4 9 0 02

1,59801513~ 05

R 0*00027811 0*00029604 0,00031514 0,00033546 0.00035710 0*00038013 0,00040465 0.0004~074 0,00045852 0*00048810 ~,00051957 0,00055308 ~,00058876 0,00062673 0,00066715 0,00071017 0,00075598 0,00080473 0,00085663 0,00091188 0,00097069 0,00103330 0,00109994 0,00117088 0*00.124639 0*00132678 0.00141235 0,00150344 0,00160040 0,00170362 0*00181349 0,00193045 0,00205496 0,00218749 0,00232857 0,00247875 0*00263862 0,00280879 0,00298995 0,00318278 0,00338805 0,00360656 0*00383917 0,00408677 0,00435035 0,00%63092 0,Q0492959 0,00524752 0,00558595 0,00594622

POT*R 48,94008199 48.93614673 48,931951~I 48,92748019 48.92271364 48.917~3263 48,91221637 48,90644266 48,90028783 ~8,893~2661 48°88673206 48.87927543 48,87132607 48°86285125 48,85381607 48°84418329 48,83391318 48,82296337 48°81128883 48.798E4073 48,78556822 48,77141622 48,75632619 48.740235~1 48,~2307820 48,70478271 48,68527357 48,66-44T016 48,64228657 48.61883129 48.5S340687 48,56650857 48°53782902 48,50724783 48,47464120 48,43987655 48o402~1312 48°36330157 48+3211835~ 48,27629145 48,22844773 48,17~46483 48°12314460 48.06527841 48,00364602 47.93801614 47,8~8145E2 ~7,79378034 47,71485313 47,63048569

R 0,00632972 0,00673795 0,00717251 0,00783509 0.00812752 C,0~865170 0o0~920968 0,0~980366 0,010~3594 0,01110900 0°01182547 C.01258814 Co01340001 C,01426423 0,01518420 0,01616349 C,01720595 C,01831564 0,01949690 0.02075434 0,02209288 0,02351775 0,02503451 0.02684910 0,02836782 0,03019738 C,03214495 0.0H421812 0,~3642500 0°03877421 0,0~127493 0,04393693 0,04677062 0,04978707 0,C~299806 C,05641614 0,06005467 0.06392786 0.08805085 C,07243976 0°07711172 0,08208500 C.~873790~ 0,093~1449 C.Q~9~1341 0+1~39922 0,11219689 0,11943297 0,12713573 0,13533528

POTSR 47,54098762 47,64585668 47,3~..-77896 47,23742908 47.12347041 47,0025554C 46,87432590 46,73841344 46.59443960 46,44201623 46.28074565 46,11022076 45,93002508 45,73973267 45,53890803 45°32710605 45°10387208 ~4,8687#244 z~,62124549 44,36090377 44,08723741 43,79976951 43,49803365 43.18158376 42,85000627 42,50293312 42,14005435 41.76112608 41.36597091 ~0.95446495 40,52651105 40.08199815 39,62075655 3%14252069 38.6469135~ 38,13346071 37,60163184 37,05090098 36.48080700 35,89100607 35,28129945 34,65164300 34,00213184 33,332~7682 32,64447845 31,937~1374 31,21105571 30,46722312 29,70638305 28~92975727

54

R 0,14406366 0,15335497 0,16324551 0,17377394 0,18498140 0,19691168 0,20961139 0,22313016 0.23752082 0,25283960 0,26914635 0,28650480 0,30498277 0,32465247 0,34559075 0,36787944 0,39160563 0.416fl6202 0,~'374731 0,47236655 0,50283158 0,53526143 0,56978282 0°60653066 0°64564853 0°68728928 0o75!6~563 0.77880078 0,82902912 0,88249690 0,93941306 1,00000000 1,06449446 1.13314845 1,20623025 1.28402542 1,36683794 1.45499141 1,54883030 1,64872127 1,75505666 1,8682~596 1,98873747 2.11700002 2.25353479 2,39887529 2,55358946 2,71828183 2.8935959~ 3,08021685

POT*R 28,13902072 27,33628301 26.52391828 25.70423166 24.87909392 24.04978619 23,21712943 22.38190499 21.54523919 20°70884727 19.87496964 19.04609431 18.22457727 17,41222614 16,61009938 15.81845373 ]5.03710320 14o26602074 13,50617813 12.76025702 12.03250690 11.32739223 10.64714431 9.99048096 9,35362858 8.73291614 8,12672990 7.53593449 6.96338537 6.41286004 5.88826393 5,39286600 4.92899084 4.49788465 4.09979258

3°73422882 3°40015570 3.09629507 2.82118725 2.57331182 2.35098650 2+15234447 1,97525598 1.81737655 1,67625796 1,54947718 1.43481850 1.33034423 1.23450223 1,14610286

R 3.27887377 3.49034296 3.71545074 31.10908815

POT*R 1o06433597 1.00934009 1.00000000 1.00000000

RELATIVISTIC

TI~ NUCLEAR CHARGE= 5 0 . 0

SHELL (1S1/2} (2S1/2) (2P1/2) (2P3/2) (3S1/2; I3P1/2} (3P3/2) (3D3/2} (30512} (4S1/2} (4P1/2) (4P3/21 (#D3/2} (405/2) (5S1/2} (5P1/2) TOTAL

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2

50

R 0.00001222 0.00001301 0.00001385 0. C0001474 0.00001569 0.00001670 0.00001778 0.00001893 0. C0002015 0.000021#5 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.CCC03120 0.00003322 Oo 00003536 0.0000376# 0.0000,4007 0,00004265 0. C0004540 0.0000#833 0.CCC05144 0.00005476 0.00005829 0. C0006205 0.00006606 0.00007032 0.000074E5 0.00007968 0.00008482 0=00009029 0.00C09611 0.00010231 0.00010891 0.00011593 0.00012341 0.00013137 0.00013984 0.00014886 0.0001584~ 0.COC16868 0.00017956 0.00019114 0.00020347 0=C0021659 0.00023056 0.CC024543 0.00026126

RACIUS= 5 . 3 4 8 3

FERM1

SURFACE THICKNESS=0.5666

ENERGY EIGENVALUES R¥CEERGS E L E C T R C NVOLTS 2 . 1 # 4 9 9 4 7 4 0 03 2 . 9 1 8 3 2 9 6 9 0 04 3 . 2 6 3 5 0 4 4 3 0 02 4.4%0095680 03 3.05815528C 02 4 . 1 6 0 7 1 2 0 0 0 03 2 . 8 8 5 7 9 7 7 1 0 02 3 . ~ 2 6 2 1 4 3 6 0 ~ 03 6 . 3 8 6 4 3 9 7 0 0 O1 8 . 6 8 8 9 4 2 8 0 0 02 5.536098490 Ol 7 . 5 3 2 0 2 8 0 8 0 02 5 . 2 1 7 9 1 1 1 5 0 O1 7 . 0 9 9 1 2 ~ 5 0 02 3 . 6 9 8 4 0 7 6 8 0 01 5 . 0 3 1 7 9 4 6 0 0 02 3 . 6 3 1 8 1 0 7 5 0 01 4.94118~49C02 1 . 0 4 7 7 1 7 6 5 0 O1 1 . 4 2 5 # 5 1 2 9 0 02 7 . 5 ~ 7 2 8 7 7 8 0 O0 1 . 0 3 3 6 3 3 7 9 0 02 7 . 0 1 4 8 7 2 6 2 C O0 9.543944650 01 2 . 4 3 5 3 5 9 0 6 0 O0 3 . 3 1 3 3 7 9 0 6 0 O1 2 . 3 5 t 4 3 4 1 1 0 O0 3.19919665C O1 9o69293747D-01 I o 3 1 8 7 5 3 2 2 0 Ol 4.515999440-01 6 o I 4 4 1 5 2 7 2 0 CC 1.233658650 04

FCT~R 8.42213132 8.95967606 9.53072721 10.13720609 1~.78110852 11.464#9946 12.18950512 12.95830219 13.77310317 14.63613714 15.54962490 16.51574707 17.53660383

HARTREE-FOCK-SLATER

VALUES

FERMI

RACIAL EXPECTATION VALUES (80HR UNITS) I/(R~R~R} I/R R R*~ R*R*R*R 0.~ 53.16231 0.029004 1.138530-03 3.379120-06 0.0 12.36283 0.124614 1.836530-02 5.814620-0# C.O 12.3590# 0.105217 1.360630-02 3.724120-04 4 . 3 6 1 # 6 0 03 11.50419 0 . 1 1 0 5 8 7 I.#9017D-02 4.379590-'-04 0.0 4.38839 0.336543 1.296150-01 2.563910-02 0.0 ~.30378 0.326659 1.240380-01 2,464980-02 8 . 2 0 9 4 1 0 02 4.09380 0 . 3 3 7 7 6 5 1=32398D-01 2 . 7 9 T T 0 0 - 0 2 1.301300 02 3.9#766 0.308292 1.128090-01 2.347060-02 1 . 2 1 3 7 6 0 02 3.89315 0.311829 1.152670-01 2.442970-02 C.O 1.73037 0.808166 7.390220-01 8.118930-01 C.O 1.61805 0 . 8 5 0 8 9 2 8 . 2 6 9 7 3 0 - 0 1 1 , 0 5 6 2 3 0 O0 1 . 5 0 2 1 3 0 02 1.54983 0 . 8 7 9 8 6 8 8 . 8 4 2 7 6 0 - 0 ! 1 . 2 0 9 8 9 0 O0 1.68094D O1 1.27273 1 . 0 4 8 5 4 4 1.30057C O0 3 . 0 6 4 2 1 C O0 1 . 5 5 0 1 7 0 O1 1.25487 1.061900 1 . 3 3 4 5 5 0 O0 3 . 2 3 5 7 9 0 O0 C.0 0.566#6 2 . 2 9 9 2 3 2 6 . 0 5 4 8 3 0 O0 5 . 9 9 3 2 5 0 O1 0.0 0.42742 3 . 0 6 1 0 2 3 1 . 1 1 2 6 3 0 0 ! 2 . 3 4 0 # 0 ~ 02

1.67842960C 05

R 0.00027811 0.0002960% 0.00031514 0.00033546 0.00035710 0.00038013 0.000#0465 0.00043074 0.00045852

POT*R 4Lo93829475 49=93423960 49.92991665 49.92530837 #9.92039592 49.91515918 ~9.909~7668 49.90362551 49.89728125 0.000#8810 49.89051784 0.00051957 49.88330746 0.00055308 49.875620#6 0.00058876 49.86742519 18.61416418 0.00062673 49.85868789 19.75020274 0.00066715 49.84937254 20.9z~,2.2121 0.00071017 49.83944072 22.20335137 0,00075598 49.82865144 23.52223568 0.00080473 49.81756095 24.90288105 0.00085663 49.80552261 26.34448021 0.00091188 49.79268665 27.8451~464 0.00097069 49.7789~997 29.40189188 0.00103330 #9.764405~6 31.00982963 0.00109994 49.7#884422 32.66227900 0.00117088 49.73225036 34.35008072 0.00124639 49.714~5571 36.06113256 0.00132678 49.695687C7 37.77981698 0.00141235 49.67556642 39.#6640114 0.0015034% 4 9 . 6 5 4 1 1 0 6 2 41.15648862 0.00160040 #9.63123108 42.76069466 0.00170362 49.60683346 44.26488339 0.00181369 49.58081732 45.63156840 0.00193045 49.55307576 46.82336457 0.00205496 49.5234950# 47.80931030 0.00218749 ~9.49195423 48.57357422 0,00232857 49.45832481 49.12297837 0.00247875 49.42247027 #9.48741167 C.00263862 49.3842#571 49.71074665 0.00280879 49.34349748 49.83777840 C.00298995 49.30006270 49.90502528 0,00318278 49.25376893 49.93797018 0,00338805 #9.204~3378 49.95250895 0,00360656 49.1~186452 #9.95773598 0.00383917 ~9.09585772 49.95848626 0.00408677 #9.0~6198~7 49.95715960 0.00#35035 48.97266255 ~9.95486673 0,00463092 48.90501122 49.95208359 0,00492959 48.8~2995~7 49.94899523 0.0052~752 ~8.75635~89 49.~4566276 C.00558595 48.6~48180~ 49.9#209808 0.00594622 48.58809765

R C.00632972 0.00673795 C.00717251 0.00763509 0.00812752 C.00E65170 0.00920968 0.0C980366 0.0104359#

POT~R #8°%9589763 %8.39790921 %8.29381179 48.18327325 48.06595020 #7.94.168826 #7.80952236 47.66967708 #7.52156692 0.01110900 47.36479649 0.01182547 47.19896072 0.01258814 47.02364487 0.01340001 #6.83842455 0.01426623 #6.6#286559 0.C1518420 #6.43652397 0.016163#9 #6.21894575 0.01720595 #5.98966730 0.01831564 #5.74821600 0.01949690 45.49411159 0.02075434 45.22686880 C.02209288 44.94600139 0.02351775 ##.65102829 0.02503#51 #4.34148193 0,026~4910 ##.01691896 0.02836782 %3.67693278 C.0~019738 43.32116662 0.03214495 #2.9#932473 0.03621812 #2.56117774 0.03642500 #2.15655871 0.03877421 #1.7353#503 0.04127#93 #1.297#2594 0.04393693 40.8426597~ 0.04677062 #0.37083068 C.04978707 39.88161857 0.0~299806 39.37459~18 C.0~641614 38.8#92##4~ 0.06005#67 38.30502175 0.06392766 37.74140658 C.C6805085 37.15796485 C.07243976 36,55#39344 C.07711172 35.9305392~ 0.082C8500 35,286#0116 0.08737903 34.62210945 0.C~301469 33.937~0146 0.09901341 33,23~1005~ 0.105399~2 32.51111234 C.1!219689 31.7694605~ C.119~3297 31.00985204 0.12713573 30.23329108 0.13533528 29.44117989

55

R POT*R R 3=27887377 0.14406366 28.63538327 0.15335497 27.8181#699 3=%9034296 3.715%5074 0.16324551 26.99185415 0.1737739% 26.15866464 3=95507672 0.18498140 25.32020476 31.10908815 0.19691168 24.47754506 0.20961139 23.63144618 0.22313016 22.78281063 0.23752082 21.93299868 0.25283960 21.08395151 0.26914635 20.23802237 0.28650480 19.39762679 0.30498277 18.56486363 0.32#65247 17.74114672 0.34559075 16.92712243 0.3678794~ 16.12277631 0,39160563 15.32797205 0.#1686202 14.54321039 0.44374731 13.77045267 0.47236655 13.01351462 0.50283158 12o277~738 0.53526143 11.565~862 0.56978282 I0.87734~#6 0.60653066 10.21117484 0.64564853 9.5624756% 0.68728928 8.92863784 0.73161563 8.30961099 0.77880078 7.70757~79 0.82902912 7.1261#452 0.882~9690 6.56923451 0.93941306 6,04039855 1.00000000 5.54225001 1.06449#46 5.07633282 1.13314845 4.6~319641 1.20623025 4.24258860 1.28402542 3.87382994 1.3668379~ 3.53598027 1.45#99141 3.22807985 1.54893030 2.94905314 1.6~872127 2.69763~82 !.v5505466 2.47216118 1.8682~5~6 2.27045582 ~.98873747 2.08992700 2.11700002 !.92776106 2.2535347q 1.78120631 2 . 3 9 8 8 7 5 2 9 ~.64776502 2.55~58~46 1.525357~4 2.71~28!8~ 1.~122~739 2.89359594 1.}0732805 ~.08021685 1.20951716

POT*R 1.11827196 1.03723673 1.00096462 1=00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ANTIM[NY NUCLEAR CHARGE= 5 1 . 0 SHELL llS1/2} (2S1/2) (2Pl/2} (2P3/2) (3S1/2) [3P1/2) (3P312l {303/2} {305/2} (4S1/2) {4P1/2) (4P3/2) (A03/2} [405/2) (5S1/2) (5P1/2) (5P3/21 IOTAL

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 I 51

R 0.00000894 0.0000C952 0.00001013 0.0000[078 0.00001168 0,00001222 0.C0001301 0,00001385 0.00001476 0.00001569 0,00001670 0.00001778 0.00001893 0.00002015 0.00002165 0. C0002283 0. C0002430 0.00002587 0.00~02754 0.00002931 0.00003120 0,00C03322 0.00003536 0.000037E4 0.000040~ O, 00004265 0.00004540 0.08004833 0.00005164 0. C0005670 0.00005829 0. C0006205 0.00006606 0.00007032 0.00007485 0.~00079E8 0.00008482 0. t0~09029 0.00C09611 0.00010231 0,00010891 0.00011593 0.00012341 0,¢0¢13137 0.00013984 0.00~14886 0.~0015846 0.00016860 0. C0017956 0.00019114

RA~I~S= 5 . 3 6 4 2 FERMI

SURFACE THICKNESS=0,56~6 FERMI

E~ERGY EIGE~VALUES RYCEEBES ELECTRC~ VOLTS 2.24017304003 5,04782263004 3.63513464D 02 6 , 6 7 3 6 0 5 7 3 D 03 ~ . 2 2 3 7 2 4 1 0 0 02 6.385973350 03 3.C35602850 02 4 . 1 3 0 0 2 ~ 7 5 ~ C3 ~.E2757166D Ol 9.28911~07C 02 5.94689872~ Ol 8.090934120 C2 5.596007950 Ol 7.61364555~ 02 4.02396924~ 01 5.47~730870 02 3.~50079560 01 5.37420174~ 02 1 , 1 ~ 2 0 0 2 1 1 0 01 1 . 5 8 0 9 5 8 7 ~ 02 8.58736933C 00 1.168337360 ~2 7.9271688CD O0 1 . 0 7 8 5 1 5 1 0 ~ 02 3 . 0 5 7 7 ~ 6 7 4 0 O0 4.16015E17C 01 2.~58247010 O0 ~ . 0 2 6 7 8 3 8 1 0 01 1 . 1 5 9 1 8 9 8 6 0 O0 1 . 5 7 7 1 1 2 7 2 0 01 5,603g71170-01 7.624370890 00 5.085230680-01 6.91860890~ 00 1.29450212D O~

FCT~R 6.28260298 6,68556330 7.11405190 7.56962024 8°05390029 8.56860564 9.11553193 g.69~55624 10.31363526 10.96880191 11.604159~2 12,40187598 13.18416883 14,01329653 14.89152708 15.82113330 16,80434072 17.86329682 18.94001788 20.G~632512 21.31378528 22.59351265 23.93626032 25,34201234 26.8100~306 28.338~57~9 29.92410551 31,5E244998 33.246~8505 34.967066~0 36.71198913 38.48548790 40.20761986 41,91369871 63.55394292 45.09367637 46.49468337 67.71862088 48.73335740 49.52185024 50.09005435 50.46776305 50.69860848 50.83162555 50.90156309 50e93586852 50.~5099473 50.85645088 50.95726364 50.95591141

1,761200970

RAOIAL EXPECTATION VALUES {80HRUNITS} IIIR~RtR) I/K R R~R R~R~R~R 0.0 54.40132 0.028373 1.090020-03 3,100890-06 C.O 12.67736 0.121738 1.75312D-02 5,299000-04 0.0 12.67399 Q.I02697 1.29661~-02 3 . 5 ~ 3 3 3 ~ ' - 0 4 4.659820 O~ Ii,76017 0.108169 1.625~60-02 ~.0059~0-0& 0.0 4.51364 0.327840 1.229900-01 2.30584t-02 0,0 4.42983 C.51777e !.17~750-01 2.204020-02 8.867610 02 ~.20484 0.328996 1.2~590~-01 2.51313U--02 1.41630~ C2 4,06169 0.299362 Io0626&C-01 2.07480D-02 1.315210 02 4.00317 0,302926 ~.08664~-01 2.162580-02 C,0 1.795~7 0.780~06 6.896080-01 7.089900-01 C.C 1.68500 0.818656 7.667570-0[ 8.974230-01 ~.6691~D 02 1.61190 0.847096 8.187560-01 1.03010~ O0 1.949230 01 1.34850 0.987460 1.147~3t 09 2.32n700 O0 1.793660 Ol 1,32967 0.990753 !.1763~t 00 2.444750 O0 0.0 0.61060 2.138157 5.210040 00 4.33063t 01 0,0 0,48125 2.713953 8.667840 O0 1,361660 02 1.277650 Ol 0.45372 2.872015 9.719130 O0 1.74162~ 02

C5

R POT*R 0,00020367 50.95355S72 0.00021659 50.95069181 0.00023056 50.96751231 0.00026543 50.96408009 0.00026126 59.8~0~I00E 0.00027811 50.93649327 0,00029604 50.93231694 0.00031514 50.927~6662 0.80033546 58.92511822 0.00035710 50.91805832 0.00038013 50,91266416 0.00040465 50.906913£2 0.00043074 50.90078306 0.00045852 50.89424730 0,00048810 50.8e7279~5 0.00051957 58.87905085 0.00055308 50.87193089 0.00058876 50.86348e95 0 . 0 0 0 6 2 6 7 5 50.85648421 0.00066715 50.844~8551 C.00071017 50.83465124 0.00075598 50.82373911 0.00080473 50,81210602 0.00085663 50.7~gE9787 0.0009~188 50.78646932 0,00097069 50.7723636~ 0 , 0 0 1 0 3 3 3 0 50,757~2246 0.00109994 50,7412834~ 0.00117088 50.72618030 0.00124639 50.70594218 0,00132678 S0,68669366 0 . 0 0 1 ~ 1 2 3 5 50.665~5427 0.00150964 5<),66303838 0.00100040 50.62005669 0.00170362 50.59490601 0.00181369 50.56808886 0.00193045 50.53949315 0.00205496 50.5~900177 0.00218749 50,4~669021 0.00232857 50.46182621 0.00247875 50,40486930 0.00263862 50.365~7065 0.00280879 50,32347~62 0.00298995 50.27870540 0.00318278 50.230~9461 0.00338805 50.18015188 0,00360656 50.12597~32 0.00383917 50.06826817 0.00408677 50.0067984~ 0.00435095 69.94133886

R POT~R 0.00463092 69.87164616 0.00492959 69.79746536 0.00526752 49.71852962 0.00558595 69,634559~5 0.00594622 49.54526324 0.00632972 69.45033832 0.00673795 49.34966898 0.00717251 69.24232805 C.00763509 69,12857673 0.CC812752 49.00786492 0.CC865170 18,87983146 C.00920968 68.74410445 0.00980366 48.60030155 C.01063594 68.44803019 C.01110900 ~8.28688778 C.01182547 48.11646186 0.01258814 4 7 . 9 3 6 3 3 0 0 1 0.013~0001 47.74605991 Q.0142E623 47.54520913 0.01518~20 67,33332509 0.01616349 67.10994504 ~.01720595 46,87459669 0.01851564 46.62679797 C.01949690 46.36606099 0.~07563~ 46.09189293 0.02209288 ~5.803 80197 0,02351775 65.50130385 0,02503451 65.18393108 ~.02664910 4~.85124~41 C,02856782 44,50284555 0.05019738 4~.13838994 C,C3214495 63.7575958~ 0,03621812 43.36024730 0.03~42500 42.94619429 0.05877421 42.51528033 0.0~127493 ~2.0674051& C.04593693 41.60238067 0.04677062 61.11994174 0.0~78707 ~0.61971435 ~.002~9806 40.10122216 0.05~61614 39.56392110 0.06005467 39.00725591 0.0E592786 38.48072072 C.06805085 87,83391493 0.t7263976 37.21657673 0.07711172 36.57859890 0.08208500 35.92001884 0.08737903 35.2~099889 0.09301469 36.54180074 0.099013~1 33.8227702?

56

R POT~R R 0.10539922 33.08435083 2.39887529 0.I12!9689 52.32712526 2.55358946 0.11963297 31.55190977 2.71828183 0.!2719575 ~0.75985622 2.89359594 0.13535528 29.95255632 3.08021685 0.!4406366 29.!3201245 3.27887377 0.15335497 28.30065010 3.49034296 0.16826551 27.66071029 3*71545074 0.17977396 26.61418418 3.95507672 0,18~98140 25.76246750 42.52108200 0,19691168 24.90646177 0.20961139 26,04695698 0.22313016 23,!8501181 0.28752082 22.3~222897 0.25283960 21.46072254 0.26916635 20,60287082 0.28650480 19.75094693 0.30498277 18.90670635 0.32465247 ~8.07118724 0.34559075 17.24466156 0.36787944 !6.42702196 0.99160563 15.61841508 0.&1686202 14.82012309 0o44~747~I 14.03525683 0.47236655 13.26847618 0.50283158 12.52439836 0.53526143 ii.805015[2 0.56978282 11.10864595 0.60653066 i0,43133851 0.6~564853 9,7696289& 0.68?28920 9.122355~5 0.73161568 8.69005626 0.77880078 7.87831818 0.8290~9!2 7,28060961 0,88249690 6.72548412 0.999~1306 6.19106076 1.00000000 5.6E962150 1.06649446 5.21962626 1.13316845 4,78192808 1.20623025 4,37618651 1.20402542 4.00187682 1.366857q4 3.6585464a !.&5499141 3.3456~674 1.56883050 3.06234954 1.66872127 2.80717A23 1,75505466 2,57787243 1,8682459~ 2.37156882 !,988737~7 2.18510223 2.11700002 2.01517117 2.25353479 1.860059~0

POT~R 1.71678884 !.58402831 1.46056638 1.34546010 1.23802766 1.13778680 1.04706134 1.00227849 1,00000000 ].00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

]EEL~IUM NUCLEAR CHARGE= 5 2 . 0 SHELL 8181/2) 1281/2) 82P1/2) 82P3/2) 1381/2) 13P1/2) 13P3/2) 83D3/2) 13D5/2! 8481/21 14P1/2) 84P3/21 (403/2) [4D5/2 J {551/2) 85P1/2) (5P3/2) TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 2 52

R 0.00000894 0.00000952 0.00001013 0.000C1078 0.C0001148 0.00001222 0.C0001301 0.00001385 0.00~01474 0.00001569 0.00001670 0.00001778 0.00001893 0.C0002015 0.00002145 0.00002283 0,00002430 0.00002587 0*0000275% 0. C0002931 0.00003120 0.00003322 O. 0 0 0 0 3 7 6 4 Oo0000~0~7 0.C000~265 0.0000~5~0 0.00004835 0.000051'~ 0,C000~76 0.~0005829 0.0000~2~5 0.00006606 0.00007032 0.00C07985 0,00007968 0.00008462 0.000~9029 0.00009611 0.00010281 0.~0010891 0o000115~3 0°00012341 0.00013137 0.00013984 0°COC148E6 0.00015846 0,00016868 0.00017956 0.00019114

RA£IUS= 5 . 5 0 3 1 FERMI SURFACE THICKNESS=O.5666 FERMI

ENERGY E]GENVALUES RY£EEPGS ELECTRCN VOLTS 2 . 3 3 7 6 8 6 0 5 0 03 3 . 1 8 0 4 9 2 0 0 C C4 ~.811981420 02 4.91420908003 3.3~43528C 02 4.61823103003 3.18~4385D 02 4 , 3 3 9 3 3 ~ 0 4 0 03 7 . 2 8 4 7 5 1 ~ 6 0 O1 9 , 9 1 1 1 2 2 7 6 0 02 6.373404F260 01 8 . 6 7 1 2 0 7 7 0 0 C2 5.~8740~20 Ol 8.146038980C2 %°362340168 01 5 , 9 3 5 0 9 4 6 6 0 02 4 . 2 8 0 5 7 3 ~ 3 0 01 5 . 8 2 3 8 4 8 4 3 0 02 1 o 2 8 0 7 6 0 3 1 0 O1 h 7 4 2 5 1 2 8 2 0 02 g . 6 1 9 6 9 2 9 1 D O0 1.30878808~ 02 8.87398~87~ O0 1 , 2 0 7 3 3 2 2 6 0 02 3 . ~ 1 3 9 0 1 8 7 0 O0 5 , 0 5 2 8 7 4 9 1 ~ 01 3.597204~70 O0 4.894105280 01 1 . ~ % 9 3 9 0 8 7 0 O0 1.83588E08C C1 6o73053~&80-01 9o157094070C0 6o~54481350-01 8.237303520CO 1 . 3 5 7 1 0 4 3 6 D 04

FCT~~ 8.2(~.~72596 6.6~64709 7.09405Z93 7.54849697 8=031614~ 8.54-512319 9.09082546 9.67050668 10.28643467 10.~035672 11.63~9490 12®3~103917 13.15223745 13o98038226 14.85779286 15.78679208 16.76~6764Z 17o80867811 18.'90591727 20=0~33%[98 21.Z8265375 22.56~21517 23.91193611 25.32313392 26~79836240 28.33620339 29.9340t378 ~1.58762003 33.29095181 35.03560680 36.8103~131 38.(W~048883 40.38732506 42.1474~377 43.85220042 45.46770012 46o95549~73 48.27516719 49.38975998 50.27440506 50.92602133 51.367~5~9 51.64331735 51.80190318 51.88658526 51.92843069 51.94718082 51.95423258 51.95567061 51.95452120

RADIAL EXPECTATION VALUES (80HRUNITS) I/IR*RtR) I/R R R*R R#R~RtR 0.0 55,65170 0,027765 1.04431~-03 2,84969D-06 0.0 12.99543 0.1!8974 1.674780-02 4.83676D-0~ C°O I2.99245 0.1002771.23660~-02 3.078810-04 4,97241C 03 12.01666 0.105852 1.364970-02 3.67083~-04 0.0 4.64014 0,319529 1.16827~-0I 2,078320-02 0.0 4.557~5 0.309319I.I1202~-01 1.975610-02 ~.58310D02 4 . ~ 1 6 2 4 0.320653 1.19282~-01 2.26338~-02 1.53405002 4.17549 0.2909281.00269D-01 !.84083~-02 1.42219D 02 4.11318 0,294521 1,026t70-01 1.9214~D-02 0.0 1.86053 0.755255 6.4~7220-01 6.12991D-01 0.0 1 . 7 5 2 5 5 0.788681 7.091560-01 7.67240D--01 1.84882D02 1.67426 0.8166467.60257~-01 8.82760D-01 2 . 2 3 8 3 4 ~ 01 1 . 4 2 2 4 6 0 . 9 3 4 8 0 8 1.0241~ 0 O0 1.81088D O0 2.05454~01 1 . 4 0 2 5 3 0.946284 1.04958~ O0 1.90511D O0 C.O 0 . 6 5 2 6 0 2.0071834,57670C 00 3.286860 Ol C.0 0.52877 2.4713017.114910 O0 8.94071D Ol 1.637]0D01 0.49915 2.610449 7.968170 O0 io13861~ 02

1°84638120D C5

R POT*R 0.00020347 51.95218720 0.00021659 51.9~927125 0.00023056 51.94600918 0.00024543 51,94248061 0..00026126 51.93870331 0"00027811 51®93467205 0.0GC29604 51,93037330 0.00031514 51,92579020 0,00033546 51.92090416 0.00035710 51.91569515 0.00038013 51.91014179 0 ..00040465 51.80422127 0,00043074 51.89790923 0.00045852 51.8~117972 0,00048810 51,88400501 0"00051957 51.87635556 0.00055308 51.86819983 0.00058876 51o85950~19 0,00062673 51.85023273 0.00066715 51.84034718 0 . 0 0 0 7 1 0 1 7 51o82980668 0.00075598 51.81856767 0.0/1080473 51.EC&5836~ C.00085663 5 1 . 7 9 3 8 0 5 0 2 0.00091188 51.78017890 0.00097069 51.785~4887 0 . 0 0 1 0 3 3 3 0 ~1°75015476 0 . 0 0 1 0 9 9 9 4 ~1,7~363240 0.00117088 51.71601339 0 ~0124639 51,69722479 0.00132678 5 1 , 6 7 7 1 8 8 8 7 0,00141235 51.65582278 0.0015034~ 51.63303827 0,00160040 51°60874135 0,00170362 51,58283!92 0.00181349 51.55520347 0"00193045 51,52574287 0 . 0 0 2 0 5 4 9 6 51°494328~g 0.00218749 51.46083436 0 "00232857 5 1 , 4 2 5 1 2 2 7 1 0"002~7875 51.38704960 0.00263862 51.34846182 0.00280879 51.30319697 0.00298995 51.25788306 0 "00318278 51,2C793812 C.00338805 51,15556963 0 . 0 0 3 6 0 6 5 6 51.09977513 0 " 0 0 3 8 3 9 1 7 51.0~0339~I 0.00'%08677 50.97703871 Co00435035 50.90983439

R POT*R 0.00483092 50.83787800 0.00492959 5 0 , 7 6 1 5 0 8 5 0 0.CC524752 50.68025272 0.00558595 50.59382523 C.00594622 50.50192840 0.00832972 50.40425239 0,00673795 5G,30047534 C.CC717251 50.19026348 0.0C763509 5 0 , 0 7 3 2 7 1 4 4 C.0C812752 49.94914242 0.0C865170 49° 81750854 0.00920968 4~.67799110 0,00980366 49.53020083 0.01043594 49.37373814 C,01110900 4 9 . 2 0 8 1 9 3 2 3 0.01182547 49.03314616 0.01258814 48.~816685 0.01340001 48.65281497 0,0]428423 48.~663978 0.01518~20 48.22918011 0.01616349 47.99996442 0.01720595 47.75851137 C.018315~4 4 7 , 5 0 4 3 3 0 9 2 0.01949690 47,23692660 0.02075434 46.95579908 C,02209288 4 6 , 6 6 0 4 5 1 6 6 0,02351775 46.35039794 0.02503451 46,02517174 C.C2664910 4 5 ° 6 8 4 3 3 9 1 7 0,01836782 45,~2751!41 C.03019738 4 4 , 9 5 4 3 5 6 5 3 0,0~214495 ~4.~6460653 0.03421812 44.15805629 0.03842500 43,73454919 0,03877421 43.29394924 C,04127493 42,83610059 C,0~393693 42.36078408 0o04677062 4 1 , 8 6 7 6 8 3 2 g E.04~78707 41.356372~9 0.05299806 4 0 , 8 2 6 3 3 4 0 5 0 . 0 5 6 4 1 6 1 4 40.277C01~9 0.0~005467 39.70781986 0.0E392786 39.11830440 C.86805085 3 e . 5 0 8 0 9 0 7 0 0.072~3976 37.87696009 0,07711172 37.22484764 C,CE208500 36,55182681 0.08737903 35,858C8761 0.08301449 35.14391464 0.09901341 34.40967990

57

R POT*P R D.10539922 33.65587042 2.39887529 0.11219689 32. 88314505 2.553589~6 0.11943297 32.09244115 2.71828183 0°12713573 3 1 . 2 8 5 0 7 4 7 0 2.89359594 0.13533528 50.46281822 3.08021685 0.14~06366 29.62784628 3.27887977 0.15335497 28°78252753 3.49056296 0.16324551 27.92908059 3.71545074 0.!7377394 27,06924433 3,95507672 0.18498140 26.20419894 42.52108200 0,19691168 25.33475403 0.20961139 2~.46177848 0.22313016 23,58652957 0.23752082 22.71081858 0.25283960 21.83687438 0.269146~5 20.96702042 0.28650480 20,10330049 0.30498277 19.24710828 0.32465247 ~8.39910304 0.~4559075 17,5~931723 0.36787944 !6,72772342 0.39160563 15.90502039 ~.~16~6202 15.093~84L5 0.44~74731 14.29730917 0.472~6655 13.5215360! 0.50283158 12.76978824 0.53526143 !2.04206211 0.56978282 11.335t2059 0 , 6 0 6 5 3 0 6 6 10.6449327~ 0,64564853 9,96915803 0.68728928 9.30811060 0,73161563 8.66~26!24 0.77880078 8.0~133473 0,82902912 7.44314379 0.88249690 6.87295060 0.939&1306 6,33298471 !.00000000 5.82445119 1.06A49446 5°3L777907 ~.13314845 4.90293883 1.20623025 4.48989810 1.2~402542 4.1086801! 1 . 3 6 6 8 3 7 9 4 3.7593~00 1.45499141 3.44150484 !.548830~0 3.15390349 1.64872127 2,89420895 1.75505466 2.65925632 1,86824596 2°44562246 1 . 9 8 8 7 3 7 4 7 2.25011698 2.t1700002 2.07015250 2.25353479 1.90372b02

POT~R Io74938034 1,60597549 1.47251673 1.34853255 1.23308868 1.12577937 1o03455833 1,00010638 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

IODI~E NUCLEAR CHARGE= 5 3 , 0 SHELL [1S1/2) (2Sl/2) (2P1/2) (2P3/2) (3S1/2) (3P1/2) (3P3/21 (3D3/2) (3D5/2) (4S1/2) (6P1/2) (4P3/2) (4D3/2) (405/21 (5S1/2) (5P1/2} (5P3/2) TOTAL

G 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 3

53

R 0.00000894 0. C0000952 0.00001013 0,00001078 0,C0001148 0,00001222 0,00001301 0,00001385 0.00001474 0.00001569 0,00001670 0.0DC01778 0,00001893 0.00002015 0.00002145 0.00C02283 0,00002430 0,00002587 0,00002754 0.00002931 0.00003120 0. C0003322 0.00003536 0.00003764 0,00004007 0,0000~265 0,00C04540 0,00004833 0,00005144 0,00005476 0.00005829 0,00006205 0.00¢06606 0,00007032 0.000074E5 0,00007968 0.00008482 0,00009029 0.00009611 0,C0010231 0,00010891 0,000115q3 0,00012361 0,00013137 0.00C139~4 0,00016886 0.00015866 0,00016868 0,~017956 0,08019116

RADIUS= 5 . 4 5 7 ~

FERNI

SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGENVALUES ~YCEERGS ELECTRO~ VOLTS 2 . ~ 3 7 5 7 3 4 8 0 03 3 . 3 1 6 3 9 1 8 4 0 04 3 . 7 9 4 1 5 8 0 5 0 02 5 , 1 6 2 0 6 5 8 5 ~ C3 3 . 5 7 0 3 8 1 3 2 0 02 6 . 8 5 7 6 1 0 9 0 0 03 3o347354550 02 4 . 5 5 4 1 7 6 2 9 0 03 7,75E663940 O1 1 , 0 5 5 5 6 2 2 9 0 03 6. E16065370 01 9 . 2 7 3 4 6 1 4 2 0 02 6 , 3 9 2 1 5 8 3 6 0 01 8 , 6 9 6 7 2 3 2 1 0 02 6 . 7 1 3 8 2 4 5 5 0 Ol 6.41329972C C2 4 , E23565090 O1 6 . 2 9 0 4 9 9 0 1 0 02 1,4063757ED Ol 1,910695390 02 1,C6~817510 O1 1,455518810 02 9.85878842C O0 1 . 3 4 1 3 1 7 7 4 0 02 4 , 4 0 7 2 7 1 0 1 0 O0 5°99622~420 01 4.27163445C O0 5,81168682E C1 1 . 5 6 3 0 7 1 6 9 0 O0 2 . 0 9 9 3 9 5 3 3 0 01 ~.910214700-01 1,076208440 01 7.06262438~-01 9 . 6 0 8 9 1 2 3 5 0 O0 1,62169036D 04

FCT~R 6.43167195 6.84426843 7.2E301918 7,74951701 8.24543804 8.77254311 9,33267843 9.92777525 10.55984835 11,23099294 11.96337966 12.69924716 13.50089161 14.35065252 15.25089398 16,20398017 17.21224407 18.27794753 19.40323117 2C,59005158 21,84010330 23,15472223 24.53476665 25,98047111 27.~9126¥90 29o06556954 30.70050502 32.39160165 34.13240413 35,91402295 3?.72460776 39.54874g71 41.36683542 63.13641592 44,881733?8 ~6.51370473 48.01090888 49.33249248 50,442038?5 51,31659691 51,95610766 52.38682825 52,65392328 52,80709932 52o8~865979 52.9288~425 ~2.946754~ 52.95338598 52,95460125 E2.95331402

RADIAL EXPECTATION VALUES (BDHR UNITS} 1/(R~R~RI 1/R R R*R R~R~R~R 0.0 56.91451 0,027178 1,001180-03 2,622420-06 0.0 13.31727 0 , 1 1 6 3 1 4 1.60112D-02 6,421670--04 0.0 13.31457 0,097950 1.180250-02 2.806090-04 5°29965D 03 1 2 . 2 7 3 6 7 0 . 1 0 3 6 2 8 1 . 3 0 8 0 8 0 - 0 2 3.369620"-04 0.0 4.76791 0.311584 1,110860-01 1.87716D-02 0.0 4.68547 0.301254 1.054730-01 1.775060-02 1.02972D 03 4.42801 0.312705 1.134250-01 2.06352C-02 1.660810 02 4.28968 0.282949 9.476390-02 1.638850-02 1.53486D 02 4,22319 0,286573 9.706330-02 1,71312D-02 C,O 1.92667 0 , 7 3 1 1 0 7 6.03885D-01 5 . 3 5 9 3 3 D - 0 1 C.O 1,82061 0 , 7 6 0 7 0 9 6.59314D-01 6 , 5 9 7 9 8 0 - 0 1 2.06155D C2 1.73682 0 , 7 8 8 3 1 0 7.07863D-01 7 . 6 1 1 5 1 D - 0 1 2°549360 01 1.69504 0.88E627 9 , 2 2 5 4 9 0 - 0 1 1 , 4 4 5 2 4 0 O0 2 . 3 3 3 6 0 9 01 1.67387 0 , 8 9 9 5 0 0 9,45323C-01 1 . 5 1 9 3 6 ~ O0 C.O 0,69312 1 . 8 9 6 3 5 8 4 . 0 7 6 6 6 0 O0 2 . 5 7 7 6 1 0 01 0,0 0.57260 2 , 2 8 5 9 8 4 6 . 0 5 4 7 3 0 O0 6o32157~ 01 2.C1678D 01 0.54056 2 . 4 1 2 7 8 7 6.76919D O0 8.03003C 01

1 , 9 3 3 9 8 0 2 5 0 05

R POT*R 0,00020347 52.95087425 0 ~0021659 52.94786132 0,00023056 E2,94450142 0,00024543 52,940E7C29 0,00026126 52.93698405 0,00027811 52.95283662 0,00029604 52,92841385 0,00031514 52.92369835 0,00033546 52.91867096 0,00035710 52o91331098 0,00038013 52.90759E46 0,00040~:,5 52.90150385 0,00043074 52.89500EC8 0,00045852 52.88808240 0,00068810 52,8E069825 ¢,00051957 52.87282519 0,00055308 52.86443073 0,00058876 52.85568022 0.00062673 ~2,84593666 0 ,00066715 52,83576063 0.00071017 52,82491002 0,00075598 52.e1333906 0,00080473 52.80100254 0,00085663 52.TETE4668 0.00091188 52.773E1789 0,00097069 52.758E58C6 0,00103330 52.74290521 0.00109994 52.72589325 0°00117088 52.7C775174 0,00124639 52.6~840556 0.00132678 52,66777667 0,00161235 52.E4E7737~ 0,00150344 52.62231206 0,00160060 52.59729273 0,00170362 ~2.57061281 0,00181349 52.56216268 0,00193045 52.51182576 0,00205496 52°67967811 0,00218769 52,446~8801 0,00232857 52.40821559 0,00247875 52,36901261 0,00263862 52.32722106 0,00280879 52.28267474 0,00298995 52,235196E7 0,00318278 52.18460070 0,00338805 52,130~fl~92 0.00360656 52°0732533C 0,00383917 52.01207~38 0 °00408677 51.96692117 0,00435035 51.87755CE7

R POT*R 0.00663092 51.80370866 0.00492959 51,7251275~ 0,00524752 51.64152824 0.00558595 51,55261914 0.00594622 51,45809627 0.00632972 51.35766345 C.0C673795 51.25093236 0.00717251 51.13762273 0.00763509 51.01736262 0.00812752 50.8897886! 0*00865170 50.75452614 0.00920968 50.61118972 0.0C980366 50,65938321 0.01063594 50,29869996 0,01110900 50'12872294 0.01182547 49.94902477 C,0125881~ 49,75916760 0,01360001 49,55870307 0.01626423 69.34717209 0.01518420 49.12410487 0.01616349 48.88902111 0.01720595 48.64143075 ~.01831564 48.3808353~ 0.01969690 68°10673103 0,02075434 47.81861218 0.02209288 47,51597815 0.023~1775 67.19834143 0.02503451 46,86523839 0,02664910 46,51624173 0°02836782 66,15097295 0.03019738 45,76911299 0.03214495 65,37040650 0,03621812 66.95465666 0.03~42500 64.521 ?0573 0°03877621 44,07140267 0.0~127493 43.b0356044 0.04393693 43.11791508 0.06677062 42,61409849 0.C6978707 62.09163671 C.C~299B06 41.54997756 0.05661614 40,98854039 0.C60~5467 40.40677828 0.063~2786 39.80423311 C.CE805085 39,18057911 0.072~3976 38,53564016 0.0?711172 37,86939086 C.08208500 37,18193700 0.~737903 36°67369334 C.09301~d+9 3 5 . 7 6 4 3 6 7 2 ~ ~,C9901341 34.99496140

58

R POT*R R 0.I0539922 3 4 . 2 2 5 8 1 6 2 6 2,39887529 0,11219689 33.43768123 2.55358966 0,!1943297 32.63162949 2.71828183 0.12713573 31,80914784 2,893595g4 0.13533528 30,97217703 3.0802168~ 0.16406366 3 0 . 1 2 2 9 9 5 2 9 3.27887377 0.15335497 29,26394706 3.490~4296 0.16324551 28,39708958 3,71545074 0.17377394 27.52393111 42,52108200 0.18498160 26.66547742 0.19691168 2 5 , 7 6 2 5 1 2 6 9 0,20961139 24,87603438 0.22313016 23,98750624 0.23752082 23~09890842 0.25283960 22.21251405 0.26914635 21,33051336 0.28650480 20.45466209 0.30~98277 19.58598071 0,32465267 18.72480877 0.34559075 17.87108609 0.36787944 17.02508934 o.BgI6056B 16.18831140 0.61686202 15.36412374 0,44374731 14. 55753714 0.67236655 13.77327741 0,50283158 15.01330819 0,53526163 12.27568371 0,56978282 11.55635327 0,60653066 10. 85194099 0,64564853 10,161~8386 0.68728928 9,68660097 0°73161563 8,83052645 0.77880078 8°t9713751 0.82902912 7.58990256 0.88249690 7.01145468 0.9~941306 6.46338374 1.00000000 5°96645002 1.06449446 5.46103044 1.13314845 5.00744862 1.20623025 4.58630704 1,284025~2 4.19820604 t.36683796 3.84330442 1.45499141 3.52062811 !.54883030 3.22783153 1.64872127 2.96156418 1.75505466 2.71808760 1.86824596 2°49420899 1.988737~7 2.28736823 2.117000~2 2.09571156 2,25353479 1.91799948

POT*R 1.75525576 1.60062132 1.%5929621 1.32848442 1.20746900 1.09564369 Io01604080 I.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

XERC.N NUCLEAR CHARGE= 5 4 . 0 SHELL IlSl/2) (2Sl/2) (2Pll2) (2P312) (3S1/2) (3Pll2) (3P3/2) (303/2) (3D5/2) (4S112l (4P1/2) (6P312) (40312) (4D5/2) (5S1/2) (5P1/2) (5P312) TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 54

R 0.00000894 0.00000952 0=CCC01013 0.00001078 0,00001~48 0.00001222 0.00001301 0. 00001'385 0,00001474 0.00001569 0,000016¥0 0.00001778 0.00001=893 0.00002015 0.00002145 0.00002283 0,00002430 0,00002587 0.00002754 0, C~C02931 0,00003120 0,00003322 0,00003~36 0,00003764 0,00C0~007 0,00004265 0.00006540 0,00004833 0,00005146 0.00005476 0,00005829 0,00006205 0,000066C6 0.00007032 0.00007485 0,00007968 0.C0008482 0.0000902~ 0,00009611 0. C0010231 0. C0010891 0, C0011593 0,00012341 0.00013137 0,00~13984 0,000168~6 0,00015866 0,00016868 0,00017956 0,00019114

R~OIUS= 5 . 5 3 3 1

FERMI

SURFACE THICKNESS=0.5666 FERNI

ENERGY EIGEIWALUES RY~EERGS ELECTRO~ VOLTS 2 , 5 3 9 8 3 8 4 6 0 03 3 , 4 5 5 5 2 6 4 3 0 04 3 , 9 8 1 6 4 8 6 2 0 02 5 . 4 1 7 1 5 2 4 0 0 03 3=751581900 02 5 , 1 0 4 1 3 9 7 2 0 03 3 , 5 0 9 2 9 2 5 2 0 02 4.774497750 03 ~ . 2 4 0 4 6 7 8 6 0 O1 1.12222880D 03 7 , 2 7 4 6 4 3 4 7 0 Ol 9 , 8 9 7 3 7 0 6 8 0 C2 6 . 8 0 9 9 7 8 8 4 0 Ol 9.26518051802 5.07804217D Ol 6 . 9 0 8 8 2 8 7 1 0 02 4 . 9 7 8 6 4 1 7 7 0 01 6 , 7 7 3 5 9 1 4 9 0 02 1 , 5 3 2 5 4 9 1 2 0 01 2o085079060 02 1,18200637D 01 1 , 6 0 8 1 5 5 1 3 0 02 1 . 0 8 7 8 3 9 2 9 0 O1 1 . 4 8 0 0 3 7 9 8 0 02 5 . 1 3 4 7 1 7 4 3 0 O0 6 , 9 8 5 9 3 7 1 0 0 01 4 ° 9 7 8 2 8 9 1 2 0 O0 6 . 7 7 3 1 1 1 7 0 0 01 1 , 7 3 ~ 6 1 1 8 1 0 O0 2 , 3 6 5 4 3 3 5 2 0 CI 9,107205708-01 1 , 2 3 9 0 6 2 6 6 0 Ol 8,06934254~-01 1 , 0 9 7 8 5 8 2 6 0 01 h487675630

04

RADIAL EXPECTATION VALUES (BOHR UNITS) I/(R*R*R) I/R R R*R RSR~R*R 0,0 58,18950 0 . 0 2 6 6 1 3 % 6 0 4 5 1 0 - 0 4 2,416480..-06 0,0 13,64296 0 , 1 1 3 7 5 3 1 . 5 3 1 7 8 0 - 0 2 4,04770D-.04 0,0 13,64047 0,095711 1.12729~-02 2,561390-04 5.64200D 03 1 2 , 5 3 1 2 1 0 . 1 0 1 4 9 2 1 . 2 5 4 5 9 0 - 0 2 3.098310"-04 0.0 4.696S6 0,303982 1,057290-01 1,698890-02 ~.0 4.81512 0,293553 1.00t470-01 1.598470-02 1 . 1 0 7 1 3 0 03 4.54013 0 , 3 0 5 1 2 5 1 , 0 7 9 8 0 0 - 0 1 1,849400-.'02 1,7~4830 02 6.40406 0,275388 8,969630-02 1,463770-02 1 , 6 5 3 3 9 0 02 4.33320 C.27~044 9. I 9 5 0 5 0 - 0 2 1 , 5 3 2 3 9 0 - 0 2 C,O 1,99362 0.708356 5 . 6 6 6 6 6 0 - 0 1 4 . 7 0 4 2 5 0 - 0 1 0,0 1,88912 0.734618 6.144970-01 5,70549D-01 2 . 2 6 7 6 6 8 02 1,79951 0.761901 6.60793D-01 6.601140-01 2 , 6 8 3 1 4 0 Ol 1.56664 0 . 8 4 7 6 4 3 8.3734~D-01 1 , I 7 4 5 2 0 O0 2,63136D G1 1,54394 0 ° 8 5 8 0 4 7 8o580150-01 1 , 2 3 4 4 1 0 O0 ~.0 0.T3283 1 . 7 9 9 6 7 7 3 . 6 6 5 7 6 0 00 2 , 0 6 4 9 9 0 O1 0,0 0.61465 2 . 1 3 6 5 5 6 5 . 2 5 8 8 7 0 O0 4 . 6 8 6 8 4 0 O1 2 , 4 2 5 3 6 0 01 0,57987 2 , 2 5 2 9 9 9 5 . 8 7 9 3 6 0 O0 5 , 9 5 5 8 2 0 O1

2 , 0 2 4 0 2 7 3 2 0 05

FET~R R POT~R 6.474828;77 0.00020347 53.94950061 6.89025220 0.00021659 53.94642133 7.33202122 0,00023056 53°94297278 7.80174281 0,,00024563 53.93924105 8.30110859 0~)0026126 53.93524555 8,83189636 0,,00027811 53.93098093 9*39597088 0.00029604 53.926~3287 9.99528391 0,00031514 53.92158353 10.63187280 0.00033546 53.91641]16 11.30785778 0,00035710 53.9109~055 12.02543T31 0,00038013 53,~0502301 12.78688105 0.00040665 53.89875632 13.Sg4filgB8 0.00043074 53.89207466 14.450732~5 0.00045852 53.884~5048 15.35792653~ 0 , 0 0 0 4 8 8 1 0 53.87735438 16o31851646 0,00051957 53.86925500 11,334891.72 0,00055308 53,86061890 18,609378~0 0,00058876 53,8~141037 19=56419227 0.00062673 53.8~159134 20,74137374 0,00066715 53,83112119 22,00271571 0 ,00071017 53,81995657 23.32966740 0,00075598 53,80805127 14.7232/B43 0,00080473 53,7~5355c~ 26,18375606 0,00085683 53,78181805 27,71089033 0,00091188 53,76738162 29=30324101 0,00097069 53,7~1S8~26 30.958t7869 0.00103330 53.73556874 32,67151215 0.00109996 53,71806085 34,637111~rl , 0,00117088 53,69939005 36.24646828 0,00126639 53.67947~5 38,08815835 0,00132678 53,65824546 39,94725513 0,00141235 53,63560153 41.80466353 0,00150346 53°61145377 43e63645416 0,00160040 53.58570206 45.41331148 C.00170362 53.55824226 ~7,10035835 0,00181349 53,~28~5~ 40.65786442 0.00193045 53.4977355~ 50.0%370555 0.00205496 53.4664~194 51,21871957 0,00218749 ~3,428~4369 52,15555044 0,00232857 53.3910~707 52,84893538 0.00247875 53.35014~62 53.32120598 0°00263862 53,30773970 53.61670785 0.00280879 53.20189610 53.78725966 0.00298995 53.2130370~ 53,8784828& 0,00318278 53.16097273 53.92361900 0,00338805 53.10549909 53,94387897 0,00360656 53,046403~3 53.95153292 0,00383917 52.98346062 53.95313777 0.00608677 52,916~3446 53.951~5609 0`00435035 52.86507035

R POT*R 0.00463092 52.76912568 C.00492959 52.68830948 0=00524752 52.60234241 0o0055fl595 52.51092667 0.00596622 52.41375206 0.00632972 52.31049603 0.00673795 52.20082388 C.00717251 52.08438888 0,CC763509 51.96083256 C.008127fi2 51.82978492 0,00865170 51=69086476 0.00920968 51.54367982 0.00980366 5t.38782707 0.01063596 51.22289283 C.01110900 51.04865281 0,01182547 50.86407211 0,012~8814 50,66930510 0,01340001 50.46369532 C=C1~26423 50.24677528 0,01518620 50,01806658 C,01616349 49,77708020 0,01720595 69.52331750 0,03B31566 49=25627199 0,01949690 48,97543258 C,02075~34 48,68028830 0,02209288 48,37033532 0.02351775 48,04508613 0,02503651 47,7060808~ 0,02666910 47.34689~77 0.02836782 46.97317546 ~.03019738 46,58260144 C,03214495 46,174~3350 C.03421812 65.74997987 0.03642500 65.30757701 C.02877421 44.84755317 0,0~127493 44,36968527 0.0~3~3E93 ~3.87566187 C.04677062 43.35906416 C,04978707 42,82537~57 C.~5299806 62.27201~65 C.056416t4 41.69839~51 C,06005467 41.10398501 0.~6392786 %0.68835793 C.06805085 39.85122736 C,07243976 39.19245831 0,07711172 38.51206156 C,08208500 37,81017173 0.08737903 37.08702620 C.09301449 36.34295648 C.09901341 35,57840176

59

R POT*R R 0.10539922 34.79396750 2,39887529 0.11219689 33.99050810 2.55358946 0.11943297 33°16924465 2o71828~83 0.12713573 32,33183520 2.89359594 0.13533528 31,48036711 3,08021685 0.14406366 30. 61717634 3°27887377 0.15335497 29.7~,52736 3.49034296 0.16324551 2 8 . 86428142 3,71545074 0.17377394 27.97772707 42.52108200 0.18498140 27,0857~866 0.19691168 26.18916522 0.20961139 25.28913649 0.22313016 24.38732064 0.23752082 23.48581477 0.25283960 22.58686312 0t26914635 21.69245326 0,28650480 20,80401420 0,30~98277 19,92221185 0=32465247 1404716174 0,34559075 18.17889236 0,36787944 17,31822002 0.39160563 16.46762101 0,41686202 15.63150269 O,tcJ+374731 14.81519893 0.67236655 14,02237528 0.50283158 13,25299931 0.53526143 12.50365200 O, 56978282 11.77026768 0.60653066 11.05060178 0.64564853 10.34506335 0.68728928 9°65627774 0.73161563 8°98786636 0.77880078 8°34353950 0.82902912 7.72624509 0.88249690 7.13798988 0.939~1306 6.57992228 1.00000000 6.05271901 1.06449446 ~.5~714039 1,]3~14845 5.09620622 1.20623025 4,66517~5t 1.28~02542 4.27076922 t.3668379~ 3.9t045979 !,45499141 3,58200140 1.5~BB3030 3.28187315 1.64872127 3.00623512 1.75505~66 2.75171935 1.86824596 2.51589409 ~.98873747 2.29711796 2.~1700002 2.09435701 2.25353~79 1.90679482

POT*R 1,73367485 1.57413583 1.42723401 1.29198502 1.16748731 1.05638975 1.00256447 Io00000000 I°00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

CESIU~ NUCLEAR CNARGE= 55°0

RADIUS = 5,5680 FERMI

SURFACE THICKNESS=O.5666 FERMI

SHELL g (15112) 2 (251/2) 2 12P142) 2 12P3/2) 4 1351/2) 2 (3P112| 2 13P3/2) # (3D3/2) # (305/2) 6 (451/2) 2 (#Pll2) 2 (4P3/2| 4 (603/2) 4 (~D5/2) 6 1551/2l 2 15Pll2) 2 (5P3/2) 4 I6511211

EhERGY EIGENVALUES RY[BE~6S ELECTRC~VOLTS 2.644921950 03 3.598495660 06 4,178590620 02 5,685097630 03 3.942148280 02 5.363~1100C 03 3,679302800 02 5,0058018#C 03 8,79510439C 01 1,1966003#C 03 7,789#69360 01 I,O59780670 03 7.2810061;60 01 9.906027310 02 5,495152250 0~ 7,#7631950D 02 5,38592812~ O1 7o327716790 02 1.705096070 01 2.319834360 02 h:33831889C 01 I;82082300C 02 h23297904~ 01 1,67750~98C 02 6,291429850 00 8,559679050 O1 6°11205054C O0 8.315628130 01 2.277800770 00 3o09901029C O1 1,343687520 00 1,828127180 O1 I , 2 0 7 1 3 0 2 9 0 00 1.64233698E Cl 2o~25609430-01 3,708273390 00

TOTAL

1,555619940 04

55

R 0,000008R4 0.00000952 0.00001013 0®C0001076 0.00001148 0.00001222 0.00001301 0,00001385 0o00001674 0.00001569 0.00001670 0.00001778 0.00~01893 0.00002015 0.000021~5 0®00002283 0=00002430 0,~00~JS7 0.00@(~754 0.00002931 0~000~3~29 0,-OOOO'33~Z0°4~0003~36 0~00(~7~ 0.00~1~07 0,00003~9 0*OOO04~fi~O 0,OOOO48~3 0,00005144 0, 00005~76 0,00005829 0,00006205 0,00006606 0*00007032 0°00007485 0,00~07968 0,00008482 O,0C009029 0.00009611 0,00010231 0,O0010891 0,00011593 0.00012341

0,00013137 0,00013984 0.00C14886 0°O00158#6 0°00016868 0*00017956 0,00019114

FCT~R 6.57925005 7.0013845q 7°45029258 7°927607T6 8°43504981 8.97442619 9°54763299 10.156654fl7 10°80356382 11o49051640 12.21974912 12=99357136 13.81435537 14°6~452261 15.606525~8 16,58282360 17°615~5308 18,70798758 lS.8~148905 21.078~.6605 22~360696
2~70973#66

25812658937 26*61168610 28~6465813 2~84.15158 31,467~4372 33.21063673 ~§~OO727579 36~.4889696 38,72399628 4~,61752061 42,51:019620 44,37?84539 #6.1908121# ~7.913~5507 #9,50631278 50,92551357 52.13110327 53.09~6450 ~3,809197#8 54,29710871 54.60295555 54,77970588 56,87432559 54°92117%00 54,94222199 54,~5019262 54,95188813 54,95069387

RADIAL EXPECTATION VALUES 1/(R~R~R) 1/R R

C,0 0.0 0o0 E,99993~ 03 0.0 0,0 1 , I 8 8 7 3 0 03 1,936430 02 1~77798D 02 0.0 C,0 2.4~8460 02 3.2##350 C1 2.952030 01 0.0 0.0 3,1~3350 O1 0,0

59,47755 13.97267 13.97032 12,78933 5,02739 #,9~611 4°65268 #-51871 4.44327 2.06096 1.95835 1°86261 1.63784 1.61395 0°78427 0.67934 0,64521 0,22058

(BOHR UNITS) R~R

0,026067 9.21938D-04 0,111285 1,466#10--02 0,093554 1,0774#C-02 0.0994381,204220-02 0,296697 1,007210-01 0,286190 9.518~70-02 0,297885 1.029050-01 0,268210 8,50178D-02 0,271899 8.722990-02 0.686823 5.325~90-01 0.710099 5,738430-01 0,737087 6.1f10600-01 0°81025# 7.63292~-01 0.820226 7.821150-01 1o686460 3.202710 O0 i.928906 4.233970 O0 2°018534 4.641340 O0 5,664169 3.669940 01

R~R~R~R

2.229520-06 3. 710590"-04 2,3413#0-O4 2,853380-04 1,540420-02 1.##26#C-02 1.677~1D-02 1,31127~-02 1,37.~.830-.02 4.1~2220-'01 4°953660-0I 5.747671~01 9.627450-01 1.011380 O0 1.531160 01 2°82507D 01 3.418280 01 2°171730 03

2,11646760E 05

R 0..00020367 0.00021659 0.00023056 0.00024543 0*00026126 0.00027811 0.0002960# 0,0003151# 0.00033546 0.00035710 0.00038013 0,000#0#65

0.000~174 0.00045852 0..00048810 0~00051957 0.00055308 0,00058876 0°00062673 0.00066715 0.00071017 0.00075598 0*00080473 0°00085663 0.00091188 0.00097069

0.00103330 0,0010999# 0,00117088 0,00124639 0.00132678 0,001#1235 0,00150366 0,00160060 0,00170362 0,,00181349 0,00193045 0.00205496 0.00218749 0.00232857 0,00247875 0,00263862 0.00280879 0.00298995 0 *00318278 0.00338805 0,00360656 0,00383917 0*00608677 0*00#35035

POT~R 54.94817971 54.94502027 54.94167981 54.93764781 54°933~#457 54.92916467 54.92449362 5#.91951249 56.91420157 54,90853883 54,90250094 54.89606299 ~4.889198#3 ~4.88187891 54.874C7420 54°86575204 54.85687802 5#,847615#3 54.83732~11 54=82656526 54.61509131 54=802~5572 54o7696o777 5#,77589335 5#.76105477 5#,745230#9 5#°72835491 54=71035808 5%o691155~2 54.6T0697~8 5#o6#886S57 54,62559149 54*60076717 54,57429#36 54o54606420 54,515~6094 54.483~6147 5#°44963#97 54.41314252 54,37423664 54~33276093 54,288~4962 54.24162719 54,191207~7 5#,13769571 54.08068327 56,01995223 53,95527262 53°8E640256 53,81308813

R 0.00463092 C.00492959 0.00526752 0°00558595 0.00594622 C.00632972 0.00673795 0.00717251 C°00703509 0.00812752 0®~0865170 C.00920968 0,00980366 0.01043594 0.01110900 0®01182547 0.012~8814 0,01340001 C.0142647..3 0°01518420 0.01616349 0,C17~0595 0,C1831564 0,01949690 C.02075434 C,022C9288 0°02351775 0,02503451 0,02664910 0,02836782 0,02019738 0,02214495 0°02621812 0.0~662500 0.03877421 0,04127#93 0,04393693 C,04677062 C.04978707 0o0~299806 0,05641614 C,06005#67 Co06392786 C,06805085 0,07243976 C,07~II172 0,~8208500 0°08737903 0*09301449 0*09901341

POT*R 53°?3506310 53.65204881 53.56375412 53.46987534 53.37009633 53.26408854 53.15151121 53°03201153 52.90522491 52,77077518 52.62827#89 52.47732548 52°31751749 52.148%3064 51~96963387 51,78068527 51.58113194 51,37050986 51.14834377 50.9141473~ 50.66742359 50.#0766626 50,13#36189 49,84699360 49.5450#657 49,22801571 #8,89541559 #8.5#679220 48,18173561 47,79989094 ~7,40096512 46,98472433 #6,55097982 #6.09955882 45,63026547 #5,1~28384# ##,63691929 .r~,11206281 43.567655#1 #3.00315996 42,41797306 41,81158566 41.18360712 #0°53379460 39,86205521 39.16843606 38,45310118 57,71631371 36,95863638 36,179957#2

60

R POT~R 0.10539922 35.38156447 0.11219689 34.56423586 0.11943297 33.72935457 0.12713573 32.8787#852 0.13533528 32.01462762 0.14406366 31.13934124 0.15335497 30.25503136 0.1632455I 29.36335213 0.17377394 28.46540808 0.184981#0 27,56202706 0.19691168 26.65412~Z5 0.20961139 25.7#30#269 0.22313016 24.83061873 0.23752082 23.91901557 0.25283960 23=01038719 0,2691#635 22,10647#68 0.28650480 21.20837823 0,30498277 20,316#7602 0~32465247 19.43080301 0.3#559075 18.55170301 0.36787944 17.68077357 0.3916~563 16°82157358 0,41686202 15.97930249 0.#~374731 15°t5895999 0.47236655 14.36256126 0,50283158 13.58817957 0,535261~3 12,83165945 0,56978282 12,08961244 0,6065~066 11.36114869 0,6#564853 10.64790273 0.68728928 9.95318105 0, 73161563 9 * 28070868 0, 77880078 8.63385012 0,82902912 8°01505132 0.882#9690 7.#2589887 0°93941306 6.86746290 1 . 0 0 0 0 0 0 0 0 6.3#076#69 1,06#49#46 5,84720809 1o1331~845 %38839113 1,20623025 4,96551070 1,28402542 4.57832500 1,366837'~. #,224~5643 1.~5499141 3.90077091 1,54883030 3,602#1591 1,64872127 3,32584825 1o7"5505466 3.06824402 1.8682#596 2,82770206 1°98873747 2,60290345 2,11700002 2°39283090 2,25353479 2.19655036.

R

2.3988?529 2.55358946

2.71828183 2.89359594 3o08021685

3.27887377 3°49034296 3.715~5074 3.95507672 4.21015726 42.52108200

POT~R 2.01314965 1.84181818 1.68196970 1.533z~676 1.39663202 I.Z7253922 1.16264298 1o06845537 1.00960929 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

BARIUR NUCLEAR CHARGE= 56.0 SHELL 61S1/21 62S1/21 62P1/21 62P3/21 63Sl/21 (3P1/2) (3P3/21 (303/21 6305/21 14S1/21 14P1/21 (4P3/2) (~D3/2) (~D5/21 15S1/21 (5P1/2| (5P3/2) (6S1/2) TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 2 56

R 0.00000894 0,00000952 0, C{001013 0,0DD01078 0.00001148 0,00001222 O, CO0013Ol 0,00001385 0,00001474 0,00001569 0,00001670 0,00001778 0.00001893 0,00002015 0,00002145 0,00002283 0,00002430 0.00002587 0.00002754 0. C0002931 0,00003120 0.Q0002322 0,0D003536 0°00003764 0.00004007 0,D0004265 0.00004540 0,00004833 0,00005144 0°00005876 0,00005829 0.00006205 0,00006606 0,000~70~2 0.00007485 0.00007968 0,00008482 0.00009029 0°00C~9611 0,0~GI0231 0,0001C891 0,00011553 0.600123~1 0,00013137 0,00013984 0,00014886 0,00015848 0.000168~8 0.00~17956 0,00019114

RADIUS= 5.5775 FERMI SURFACE THICKNESS=O.5666 FERMI

E&ERCY EIGEMVALUES R¥£EERGS ELECTRCN VOLTS 2 , ~ 5 2 4 7 6 8 1 ~ 03 3,74482728D04 ~,381363880 02 5.96097699003 4,138%7065D 02 5.63051348~ 03 3.E5371720D 02 5, 243097860 03 g , 3 6 1 6 2 6 9 8 ~ O1 1,27367~44C 03 8,32384831O Ol 1.13248~63003 7,76838220D 01 1,05691170003 5.~28319690 01 8,06565678~02 5.80E551020 01 7.902707910 02 1,885081~1D Ol 2.56470981002 1,501835930 Ol 2,0432928~ 02 1.384307050 Ol 1,83339127002 7,5~8138000 O0 I~02150470002 7.303521850 O0 9,91!6660580C1 2.82397263D 00 3,842C9948E01 I°7E775646D 00 2.43229630601 Io616815570 O0 2,199726090Ol 3o416341290-01 4o 64803481£ ~0 1.62537064D 04

FET*R 6.66780399 7,09564292 7.55062190 8,034397~8 8.54871537 9.C9540816 9°67640027 I0.29370598 10.94942869 11,6457~826 12.3849664~ 13.16939990 14.00147034 14o8836~0E5 15,81~40780 16.80827708 17,85573353 18.96320198 20.13299796 21o36726610 22.66790315 14.£3646274 25.47403772 26,98111560 28°55740148 30,20160201 31,91116288 33,68195127 35,50787415 37,38042338 39.28814053 41°21600091 43,14473072 45,05010439 46.902336~2 48,66581614 50°29967617 51.76005775 53,0D527857 54.00471963 54,74977382 55,26070064 55,58216911 55,76844352 55,86~34483 55,91788578 55,94019570 55,94869737 55,95D57428 55.94940320

RADIAL EXPECTATION VALUES (80HRUNITS) I/(R~R~R) fIR R R*R R~RtR~R 0,0 6 0 . 7 7 8 9 4 0 , 0 2 5 5 3 9 8.854860-04 2 . 0 5 9 5 1 D - 0 6 0,0 i4,30654 0.108904 1.404730-02 3.40601~-04 ~.0 14o30426 0,091474 t , 0 3 0 ~ 6 D - 0 2 2 . ! ~ 3 1 0 D - 0 4 ~,37390D 03 13,0~8C2 0 , 0 9 7 4 6 2 1 , 1 5 6 7 5 D - 0 2 2°63185D-O& 0.0 5.15923 ~.289711 9,60335D-02 !o399230-02 0.0 5,07842 0.279143 9 . 0 5 5 5 0 ~ - 0 2 1.304230-02 1.27464D03 4.76563 0,290963 9.816850-02 !.52~610"-02 2,08592C02 4,6~363 0.261384 8.068930-02 !.177940-02 1,908800C2 ~ . 5 5 3 4 1 0.2651068,28619D-02 I.236970-02 CoO 2,12931 C,666408 5,011900-01 3 . 6 5 8 3 1 D - ' 0 l 0,0 2.02833 0.687013 5.368680-01 4.317960--0! 2.70473002 1 . 9 1 6 1 3 0.7137335°791810-01 5,024770-01 3.63355001 1.70~CI 0.7762126.990800-01 7.980010-01 3.295730Ol 1.68367 0.7858]5 7.163540-01 8.381190-01 C,0 0.83478 1.5913972.8~4840 00 I,!90210 Ol O,C 0,73596 1,787817 3.61929~ O0 2o00641~ 01 3o902~5DO1 0.69989 1.867178 3.94945D O0 2.39786~ 01 0,0 0,26994 4,715425 2,548230 01 ],056160 03

2 . 2 1 1 3 6 5 5 2 0 C5

R POT#R 0,0002034T 55,94684322 0,00021659 55,94360758 0.00023056 55,939~75~3 C.00024543 55°93604325 0,00026126 55,93183145 0,00027811 55®92733528 0 , 0 0 0 2 9 6 0 4 55°92253975 0,00031514 55.917~2603 0,00033546 55,9!197325 0,00035710 55.906158~8 0°00038013 55.89995921 0,00040465 55°89334836 0,00043074 55,8E629912 0,000~5852 55.87878234 0,00048810 55,87076694 0,~0051957 55,~6221976 0.00055308 55.65310543 C.00058876 5 5 , 8 ~ 3 3 8 6 1 8 0.00062673 55.83302176 0.00066715 55.82196921 0°00071017 55,81018270 0.00075598 55.79761335 ~,00080473 55,76420902 0,00085663 55,76991410 0,0009t188 55°75466926 0.00097069 55,73841128 0,00103330 55.72107270 0,00109994 55.70258166 0,00117088 55,68286150 0,D0124639 55.661~30~g 0.00132678 55,63940192 0,00141235 55.615~8282 0,001503~4 55,569~7~63 0,00160040 5 5 . 5 6 2 7 7 2 3 2 0,00170362 55.53376414 0°00181349 5 5 ° 5 0 2 8 3 1 2 4 0,00193045 ~5,~6964727 0,00205496 55,43467800 0,00218749 55,397180~0 0,00232857 55,35720473 0,00247875 55.31458913 0,00263862 55,2691~420 0,00280879 55,22075011 0°00298995 55,16915667 C,00~18278 55.114182~ 0,00338805 55.055~1707 0,00360656 ~4.99323549 0,00383917 54,92680312 0.00408677 54,85607280 0,00435035 54.78078515

R POT#R 0.00463092 54.700668#0 0.00492959 5Q.61543823 C,CC524752 54.52479776 0,00558595 54°42843749 C.CC~94622 54°32603538 C,00632972 54,21725697 0,0C673795 54,10175552 C.00717251 53,97917222 0,00763509 53.84913641 0.CC812752 55.71126583 0,00865170 5 3 , 5 6 5 1 6 6 8 6 0.CD920968 5 3 . 4 1 0 4 3 4 6 8 0 . ~ 0 9 8 0 3 6 6 53.2466534~ 0.01043fi94 53.07339629 C°01110900 52°89022542 0.0!182547 52.69669191 0°01258814 52,49233559 C,01340001 5 2 . 2 7 6 6 8 4 9 0 0,C1426423 52,0492568~ 0°01518420 51.80955712 C,0161~349 51.55708111 0°01720595 51.2913150R 0*~1831564 51.01173o04 0.019~9690 50,71783C94 C,02075434 5 0 . 4 0 9 0 7 2 8 7 0,02209288 50,08495948 0,02~51775 49.74500854 0,02503451 49,3887730~ 0,02664910 ~9,01585360 0,C2836782 4 8 ° 6 2 5 9 0 8 0 7 0.03019738 ~8,21865578 0.03214A95 47,79387098 C,03421812 47.35136400 0,03642500 46,89094801 C,0~77421 66,4123982~ 0.0~127493 45°91541216 0.04393693 45.39958425 0,04677062 ~4°86440627 0.04978707 44.30929484 Co05259806 4 3 , 7 3 3 6 4 2 4 9 0,0~E~1614 43°13687617 0,06005467 42.51851~60 0.C6392786 41.87820605 0.06805085 41.21575007 0,07243976 40.531C936! C.C7711172 38824~1702 0,08208500 39,09561180 C.08737903 38.34526731 0,09301449 37.5736~24& 0,C~901341 36.78140408

61

R P~T~R R 0.10539922 35.96921526 2.39887529 0, I1219689 35.13823110 2.55358946 0.11o43297 34.29000007 2,7182818~ 0.12713573 33.42650629 2.89359594 0.13533528 32,55004429 3.08021685 0.~4406366 31.66292668 3.27887377 0,15~35497 30.76713348 3.49034298 0°16314551 29.86411127 3,71545074 0,17377394 28.95482178 3°?5507672 0.18498140 28.04009312 4.21015726 4.48168907 0,1969~168 27.12097312 0.20o61139 26.19899143 4.77073318 0°22313016 25.27611786 5.07841704 5.40594893 0°23752082 2 4 . 3 5 4 5 1 7 6 6 0.2528~960 23.43619243 42.52108200 0,26914635 22.5225972~ 0.28650480 21.61451639 0 . 3 0 4 9 8 2 7 7 20=71212341 0.32465247 19.8155441~ 0°34559075 ~8.92564988 0.36787944 18°04498599 0°39160563 ! 7 ~ 1 7 8 1 ~ 3 9 4 0.~1686202 16.33063552 0.44374731 15o50643662 q.47236655 14.70560715 0.50283158 13,92478218 0,53526143 13.15982116 0,56978282 12.40842716 0.60653066 11.67105465 0.64564853 10.95026521 0,68728928 10.24973216 0.73161563 9.57301902 0.77880078 8,92306377 0 , 8 2 9 0 2 9 1 2 8.~018902! 0.882~8690 7.71090660 0,93941306 7,15142~23 1.00000000 6°62499392 1.06449446 6+13354722 1 , 1 3 3 1 4 8 4 5 5.6786004~ I°20623028 5.26033!93 !.28402542 4.87674777 1.36683794 ~.52399981 I.4549614k 4.19748865 1.5~883030 3.89297145 !.64~72!~7 3.60724739 1,75505466 3.33808202 1,8682~596 3.08406074 1.98873747 2.84421325 2.11700002 2.61794661 2.25353479 2°40500102

POT)R 3.20558990 2.02051932 1.85116476 !.699~9983 1.56594043 !.45154924 1,35451327 1,27t82024 1.19q77982 1,13489787 1,07448755 1.02138113 !.00011152 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

LANTHANUM NUCLEAR CHARGE= 57.0 SHELL IlSI/2) (251/2) (2Pl/2) |2P3/2) (3Sll2) (3PII2) (3P3/2) (3D3/2I (3D512) (4Sll2) (4P1/2) (4P3/2) (~D3/2) (~D5/2) (5Sl/2) (5P1/2| (5P312) (5D3/2) (651/2)

10TAL

C 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 1 2

57

R 0.00001148 0.00001222 0.00001301 0.000013E5 0.00001476 0.00001568 0.00001670 0.00001778 0,00001893 0.0¢002015 0.00002145 0,00002283 0.00002430 0.66¢02587 0.00002754 0.00002931 0.00003120 0,00003322 0.00003536 0,00003764 0.00009007 0.000042~5 0.00004540 0. C¢C04833 0.00005144 0.00005476 0. C0005829 0.00006205 0,00C06606 0.60007032 0.00007485 0 . 6 0 0 0 7 9 E8 0.00008482 O. CCCCg029 0,00009611 0.60010231 0.60010891 0.06011593 0.00¢12341 0,00013137 0.~0~13984 0. C001488~ 0,CCC1584~ 0,00C16868 0.CC01795~ 0.00019114 0,00020347 0,0C021~59 0, CCC23056 0.00024543

RADI~S= 5 , 6 3 5 6

FERMI SURFACE THICKNESS=O,5666 FERMI

E~ERGY EICE~VALUES BVEEEP~S ELECTRCM VOLTS 2,86232182D03 3,894274~1C C4 4,58789707C 02 ~,241971EOD 03 4,33849052D 02 5.902E4ES10 C3 4.0304032~C 02 5 , 4 8 3 4 8 4 5 5 0 03 9.92729337D 01 1.35063804D 03 8, E5699111C 01 1.205020210 03 8.25116143D O l 1.12259~27D 03 6.35~48322D 01 8 . 6 4 8 1 8 ( 1 1 0 02 ~,22542704C Ol 8.46988025C 02 2,05217315~ 01 2 , 7 9 2 0 4 3 1 4 0 D2 1.65223889D 01 2 . 2 4 7 9 2 0 5 8 0 02 1.52148218D O l 2 . 0 7 0 0 2 2 1 5 ~ 02 8,58211404D O0 1,16762238E ¢2 8,35CC26710 O0 1,13604E180 02 3.20738020D 00 4 . 3 6 3 7 3 ~ 8 C Cl 2,08127848D O0 2 . 8 3 1 6 4 1 8 2 0 O1 1.87748834D ~0 2 . 5 5 4 3 7 9 2 1 0 C1 4,¢7956102D-01 5, 5503E5160 CO 3,782346780-01 5,14599E260 O0 1,~9~9~4370 04

FCT~R 8.62279439 9.17431801 9.76066346 10.38326808 11.0'~86030 11.74745714 12,49335998 13.28494782 14,I2466776 15.01502178 15.95854903 16.~5780271 18.01532005 19.13358413 20.31497554 21.56171168 22.e7577115 24.25879985 25,T11995¢3 27.23596274 28=830592~7 30.4~59632 32o22574433 34.02005522 35.871E6533 37.77232706 39.71087511 41.61260863 43,~3859932 45.58496543 47*48221220 49.29486330 50~98183729 52,49839517 53.80088804 54.85535989 55.64891443 56.1~810867 5~.54630343 56.74918847 58.85841912 56.91278604 56.93736148 56,94685737 56.94911159 5~.94804062 58.94546222 56.94215850 56,93843674 56.93440200

RACIAL EXPECTATION YALUES (BOHR UNITS) 1/(R*R*R) I/R R R*R R*R*R~R ~.0 62.09414 G,025029 8.50949D-04 1,90467D-06 0.0 14,64471 C,106607 I.34647D-02 3.130360-04 0°089467 9°86136~-03 I°964170-04 0.0 14.64249 E,7~444C C3 1 3 . 3 0 7 3 2 0,095560 I,II196D-02 2,43109D-04 0,283006 g,!6~13D-02 1.27320D-02 0.0 5.29245 0.272394 8.62309D-02 ~,181570-02 C.D 5°21208 1.3ESOOD 03 4.87893 0,284342 9,374350-02 1,3B861D-02 2.24346D 02 4.74874 0,2548qi 7,66805D-02 !.061100-02 2,C~592D C2 4.68355 0.258648 7,88165C-02 I.I1605~-02 0,647089 4 , 7 2 4 2 3 D - 0 1 3.24159C-01 C.0 Z,19825 C.0 2.09878 0,665317 5 , 0 3 2 7 7 D - 0 t 3,7BO43D-O! 2.95622C 02 1.98980 0,691811 5.43874C-01 ~,41312~-01 4,04935D Ot 1°77946 0.745350 6,435710-01 6,69936D-'01 0,754666 6,59600D-01 7.03740~-01 3.66071D 01 1.75255 C.O 0,87940 1.517052 2.58302D O0 9°749280 O0 O,O 0.78243 I,688843 3.22486~ O0 1,57725~ Ol 4 . 5 7 2 0 7 0 Ol 0.74325 1 . 7 6 4 7 2 8 3.522~8D 00 1.F~815D O l 3.21537D OC 0,49EC6 2.661067 8°4733!D O0 1.42385~ 02 0,0 0,2923I 4°368392 2,186120 Ol 7.775896 02

2,30874372C C5

R POT*R 0 ~0026126 56.93007937 0.00027811 56.9254E430 0.00029604 56.92054159 0.00031514 56.?1529197 0.00033546 56.gCgE9399 0.00035710 56.90372460 0,00038013 58,89735912 0.00040465 56.89057125 0,00043074 58,88333291 0.00045852 560875(1415 0.00048810 56.8~738301 0.00051957 56.858E0540 0.00055308 56.84924484 C.00058876 56.83926284 0.00062673 56.828E1770 C .00066715 56.81726535 0.00071017 56.805158~g 0.00075598 56.79224748 0,00080473 56.77847810 0.00085663 56.7~379341 0.00091188 56=74813244 0.00097069 56.73143018 C.O0103330 58~713~1735 0.00109994 56.694E2006 0.00117088 56.6743595~ 0.00124639 56.E527520~ 0 ,00132678 56.62970803 0.00141235 56.60513240 0.00150344 56,578~2380 0.00160040 56.550~7441 0.00170362 56,52116948 0 , 0 0 1 8 1349 56.489~870% 0,00193045 56.4554~743 0,00205496 56,~1936294 0,00218749 56.38083737 0.00232857 56.339~5E4 0..00247875 56.29598337 0.00263862 56.24931647 0.0028087~ 56.19958071 0.00298995 56,14658134 0.00318278 56.090112~3 0.00338805 56.02~957~8 0,00360656 55.~ES888E¢ 0,00383917 55.897~5421 C,00408677 55.82503231 0,00435035 55,747728C1 0,00463092 55,66547392 0.00492959 55°577~8001 C.00524752 55.48494358 0.00558595 55,386C4924

R POT$R C.00594622 55.28096901 0.00632972 55.16936241 0.CC673795 55.05087664 C.00717251 54.92514679 0.007~3509 54.79179604 C.00812752 54.6504358R C,0C865170 54.50066640 0.¢0920968 54.34207631 0,6¢S80366 54.17424317 0.010~3594 53.99673335 0.01110900 53.80910201 0,0]182547 53,610892~3 0.012~8814 53.40163835 C.¢1340001 53.18085885 0°01426423 52.9~806335 ¢.01518420 52.7027494~ 0.01616349 52.4444045~ C.01720595 52.17250730 C.01831564 51,88653119 0,01949690 51.58594918 0=0207543~ 5 1 . 2 7 0 2 4 0 5 7 C.02209288 50.93890018 C.02351775 50.5911d,947 0.02503451 50.22744875 0.028E4910 49.84650903 0.¢283~782 49.44829994 0.03019738 49.03255094 0.03214495 48,59904060 0,03421812 48,14757314 0.03642500 47°67794188 ~,0~877421 47.18988800 C,0~127493 46,68306443 ¢.¢4393693 46.15701878 ~,C~677062 45,61120297 C.04978707 45,04500916 C.0~299806 44.~5782541 0.058~1~14 43.84909372 C.C~CC5467 4 3 . 2 1 8 3 6 3 0 5 0.08392786 42.56532024 C,0E805085 41.88980473 C.¢7243976 41.19179935 0.C7711172 40.47141370 0.08208500 39.72886440 0,C8737903 38.96446799 0,093C1449 38.17866476 ~,Cg~01341 37,37206999 C.10539922 35,54557360 0°11~19689 35°70043515 C,11943297 34,83836354 0,12713573 33,981472~5

62

R POT~R R 0.13533528 33.07209361 3.08021685 0.14406366 32.17245019 3,27887377 0.15335497 31.264331t7 3.49034296 0.16324551 30.34898882 3,71545074 0.17377394 29.42728950 3.95507672 0°18498140 28.50011096 4.21015726 0.19691168 27,56865437 4.48168907 0.20961139 26.63461179 4.77073318 0,22313016 25.70003290 5.07841704 0.23752082 24.78701409 42.52108200 0.25283980 33.83734285 0,26914635 22.912!6407 0.28650480 21.99197953 0.30498277 21.07686785 0,32465247 20.16721720 0.3~559075 19.26462048 0.36787944 18o37264320 0°39160563 17.49685444 0.41686202 16,64187165 0.44374731 I5.81068607 0.47236655 15.001298!3 0.50283158 14.20957685 0.53526143 t3.43200414 0.56978282 12.66755121 0.60653¢66 11o9~782205 0.64564853 II.18598209 0.68728928 10.47574261 0.73161563 9,79029998 0.77880078 9,13207502 0°82902912 8°50272656 0o8824~690 7,90362208 0.97~41306 7.33643813 1,00000000 6 . 8 0 3 2 4 8 5 2 1,06449446 6,30621563 1,13314845 5.84631309 1.20623025 5.42238235 1.28402542 5.03096236 1.36683794 4.66736571 1.4549~141 4.327!1083 1,5~883030 4 , 0 0 6 7 2 2 2 6 1.64872127 3.70401888 1.75505466 3.41773511 1.86824596 3.14728827 !o98873747 2.89244715 2.I1700002 2.65330025 2 , 2 5 3 5 3 4 7 9 2.43025500 2,39887529 2,22406009 2°55355946 2.03573939 2 , 7 1 8 2 8 1 8 3 1.86627762 2,89359594 ],71615978

POT*R 1.58486924 1.47066593 1.37083682 1.28223990 1,20193957 1.12756798 1.05750888 1.00872871 1,00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

CERIU~ NUCLEAR CHAR6E= 58.0 SHELL (lSI/2) (2Sl/2) |2P1/2) (2P3/2) (3Sl/2) (3P1/2) (3P3/2) (3D3/2) (3D5/2| (4S1/2) (4P1/2) (4P3/2) (4D3/2) (4D5/2) (5S1/2) (5P1/2) (5P3/2) (~F5/2| (503/2) (6S1/2) TOTAL

¢ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 1 1 2 58

R 0,00001222 0,00001301 0,00001385 0,00001474 0. COC01569 0,00001670 0,00001778 0.00001893

8ADIUS= 5 , 6 4 9 9 FERMI

1 . 7 7 0 4 1 3 3 6 0 04

FCTtB ~.31448916 9.90961785 10.54197333 11.21371818 11.92710535 12.68447378 13.48826179 14,34089742

0.00002015

15o24698517

0,00002145

16.20308821

0,00002283 0,00002630

17.21780502

0,00002587 0,00002754 0,00002931 0.00003120 0,00003322 0.00003536 0,000037~4 0=000040C7 0.00004265 0.00004540 0,00006833 0.00005144 0,00005476 0.00005824 0,00~06205 0,00006606 0.000070~2 0,00007485 0,00007968 0,00C08482 0, CCCC9029 0,00009611 0.00010231 0, C0010891 0,00~11593 0.00012341 0.00013137 0.00013984 0.00014886 0.00015846 0.00¢16868 0°C0017956 0.00019114 0. CCC20347 0.00021659 0.00023056 0.00024543 0.00026126

SURFACE THICKNESS=0,5666 FERMI

EMERGY EIGEkV~LUES R¥CSE~S ELECTR~ V~LTS 2.974047470 03 4.046280800 06 4.~9327826D 02 6 . 5 2 1 3 9 8 8 7 ~ 03 4.53~41169C 02 6,17~284720 C3 4.204439~60 02 5.720266690 03 1.043179!00 02 1.41927~46~ 03 9.328990200 Ol 1.269237100 03 8.669007060 O1 1.179444420 03 6.720384090 Ol 9.143284170 02 6.5?7118890 Ol 8.94836~970 02 2.15592133~ Ol 2.93319~650 02 i.~40211420 Ol 2.36760985C C2 1.59667267E 01 2 , 1 7 2 3 2 1 0 7 ~ 02 9.064781570 O0 I.233290730 02 8.808132650 O0 1.198372870 02 3.326029290 O0 4.525162620 01 2 . 1 ~ 3 2 1 3 3 9 0 00 2.92951142D 0 t 1.931734470 00 2.628182690 01 9.45621990~-01 1.28654709E 01 4.C7063367~-01 5.53821923E O0 3.840919820-01 5.22568664C 00

18.29171917 19o42736087 20.62715810 21.8033754~ 23,22803745 24.63283590 26°IC900826 27.65719846 29.277277a9 30,96813038 32,72738995 3A,55112308 36,~3344615 38.36606807 40.33775006 42.33367921 44,33476571 46,31690182 48.25028187 50.09900447 5t,82140822 53,37146733 54,7C599525 55,78827759 56,60466845 57,17096329 57.53069282 57°74~59142 57.8~370188 57.91001646 57.93552202 57°94538683 57.94775017 57.44666976 57.94402909 57.94063874 57.43681718 57.93267341 57.92823355

RADIAL EXPECTATION VALUES ( 8 O H R UNITS) I/(R~R~RI Z/R R R~R R~R~R~R 0.0 63.42401 0.024535 8.181860-04 I.763370-06 0,0 14,98845 C.I04380 1.291180-02 2,879530-04 0.0 i~.98610 C.087522 9.441120-03 1.80169D-04 7.17315D 03 13.56816 0.093719 1.069440-02 2.247860-04 C.O 5.42780 0.276563 8.750830-02 1.160310-02 0.0 5°34801 ~.265891 8.216900-02 1.072180-02 1.460460 03 6.99326 0.277976 8.959070-02 1.267170-02 2.~11290 02 4.86535 0.248650 7.293248-02 9.57996t-03 2 . 1 4 1 2 0 0 02 4.77689 0.252467 7.50359~-02 1.009340-02 0.0 2.25932 C.630829 4.490190-01 2.927920-01 C,O Z.15962 0.647643 4.769500-01 3.394700-01 3.18E870 02 2.04280 0.674462 5,169870-01 3.986990-01 4.405930 01 1.83284 ~.723837 6.069940-01 5.95789t-01 3.966380 01 1.80395 C.733252 6 , 2 2 7 3 1 0 - 0 1 6.271140-01 G.O 0.90084 1.481685 2.664540 O0 8.887810 00 ~.0 0.80162 1.64892~ 3.075410 O0 t . 4 3 7 6 2 0 ~ 0 1 4.875160 01 0.75~54 1.726753 3.373990 O0 1.736670 01 5.10634~ OC 1.31212 0.986381 1.237780 O0 3.854000 O0 3.382660 GC 0.50416 2.620917 8.245360 O0 1.367070 02 0.0 0.29679 4.301626 2.121560 01 7*351290 02

2 ° 4 0 8 7 0 0 5 0 0 05

R POItR 0,00027811 57.q2349302 0,00029604 57.91843623 0,00031514 57,91304335 0,00033546 57.90729232 0.00035710 57°40115943 0,00038013 57,8~461931 0,000A0465 57.8~764480 0.00043074 57,88020730 0.00065852 57.87227571 0.00048810 57.86381725 0,00051957 57.85479687 0,00055308 57.84517713 0,00058876 57,83491813 0,00062673 57,82397724 0,00066715 57.81230914 0 , 0 0 0 7 1 0 1 7 57,7~9E6536 0,00075598 57.78659412 0.00080473 57.77244035 0.00085663 57,7~734526 C.00091188 5 7 . 7 4 1 2 4 ~ 1 6 0,00097069 5T,7240762G 0,00103330 57,70536416 0,00109994 57,66623400 0,00117088 57°66540486 0,00124639 57.64319047 0,00132678 57°61949898 0,001~1235 57,59~23257 0.00150364 57,56728713 0,00160040 57,53~55186 0,00170362 57,50790893 0,00181369 57,47523305 0,001930~5 57,4&039111 0,00205496 57.40324176 0,00218749 57,363634~6 0,00232857 57,~21411~2 0,00267875 57,27~40315 0.00263862 57,22843]05 0.00280879 57.17730651 0.00298995 57.12283001 0.00~18278 57.064790~5 0.00338805 57.00296729 0.00360656 56,9~712~22 0.00383917 56.867~1891 0.00608677 56.7423@020 0.00435035 ~6.712~6843 C°00463092 56.628Z7030 0.00492959 56.5~859977 C.00524752 ~6.44304798 0.00558595 56.3414q333 0.00594622 56.233601~0

R POI*R 0,00632972 56,11902562 0.00673795 55,99740640 C,0C717251 55.86837237 0.CC7d3509 55.73154004 0.00812752 55.58651415 0.00865170 55,43288782 0,00920968 55,27026273 C,00980366 5 5 . 0 9 8 1 4 9 0 9 0.C104~594 5 4 , 9 1 6 1 6 5 7 4 Co01110~00 5 4 , 7 2 3 8 3 9 9 6 0.01182567 56,52070727 0°01258814 54,30624162 0,C1340001 54.08010408 0.01426~23 53,84164505 C.01518420 5 3 , 5 4 0 4 0 2 6 4 0,01616349 53.32585522 0oC1720595 5 3 , 0 6 7 4 7 2 8 2 C.01831564 52,75672136 0.01949690 52.44706783 C.C207543@ 52,123SBY85 C,02209288 5 1 , 7 8 4 9 7 5 5 3 0,02351775 51.62955490 0,02503451 51,05719231 0,02664910 50,6678069~ C,02836782 50,2607771S 0.0~019738 49.83593786 0,03214495 ~9,39306594 C,0~421812 48.95195189 0.03642500 68,45236152 0,C~877421 47.953~9485 C.C4127~93 47.43645572 C,04393693 46.89924295 C,04677062 6 6 , 3 4 1 7 6 8 8 2 0,04478707 4 5 . 7 6 ~ 4 0 3 2 ~ C.05299806 ~5,16352997 C,0564161~ 44.5416061~ 0,06005467 ~3.89720546 0.06392786 43.23004758 0.~E805085 42.54000058 ~.07243976 41.82707229 0.07711172 41.09138903 0.08288500 40.3331803~ 0.C~737903 39.55278231 C.09301449 38.75066657 0.04901341 37.42751593 ~o10E39922 37.0843~492 0.11219689 36.22245850 0.11943~97 35.34378083 C.~71~573 3~.45047772 C.1353~528 33.54685385

63

R R POT*R 0,14406366 32,62898021 3,27887377 0.15335497 31,70443713 3.49034296 3.71545074 0.16324551 30.77227960 0,17377394 29.83332471 3.95507672 0.18498140 28,88850105 4,21015726 0,19691168 27.93916~87 4,48168907 0.2096!139 26.98712100 4,77073318 0.22313016 26,03444197 5,07841904 0.23752082 25.08312564 35.25121511 0.25283960 24,13471256 0,26914635 23.19012080 0°28650680 22.24964993 0j30498277 21.31349489 0.32465247 20.38248281 0,34559075 19.~5903867 0.36787944 18,54762470 0,39160563 17,65384908 0.41686202 16.78205540 0.46374731 15.93286829 0.47236655 15=I033562! 0 , 5 0 2 8 3 1 5 8 14.28952921 0.53526143 13,48909673 0,56978282 12.70251159 0,60653066 11o93244266 0.64564853 II.18274152 0,68728928 10.45719903 0,7316156~ 9.75896400 0.77880078 9,09023548 0.82902912 8.45256696 0.88249690 7.8~738770 0.9394)906 7°27637692 I.~O000000 6 . 7 4 t 5 6 8 3 1 1.0644~446 6.24443937 ~.13314845 5.78512045 1.20623025 5.36164254 I.28~02542 4.96945018 1.36683794 4,60~59046 I.~5499141 4.26282812 1.54883090 9.94126688 1.64872127 3.63804079 1.75505466 3.352]Cl&5 1.86824546 ~.08285773 I°98~73747 2.83003913 2.11700002 2.59367670 Z.25353479 2.374~2428 2.39~87529 2.17211062 2.55358946 I.C8856062 2.71828183 I.S2428258 2.89~595~ & 1,679&3692 3.080216~5 !.55310646

POT*R 1,44320494 1,34681474 1.26080324 !.18235822 1.10932034 1.04118964 1,00320100 1.00000000 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

PRASECOY~IUM NUCLEAR CHAPGE= 5 9 , 0 SHELL (18112) (28tl2} (2Pll2) (2P3/2) (381/2) (3Pll2l I3P312I (3D3J21 (30512) (481/2) (4P142) (4P3/2) |~03/2) (/.~5/2) (581/2) (5Pll2) (5P3/2) {4F5/2) (50342) 168142! TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 2 1 2 59

R 0,00001148 0.00001222 0.00001301 0.00001385 0.00001474 0,00001569 0,00001670 O®00001778 0,00001893 0°00002015 0,00002145 0,00002283 0,00002430 0,00002587 0,00002754 0,00002931 0,00003120 0,00003322 0oC0003536 0=00003784 0,00004007 0,00004265 0.00004540 0,00004833 0.00005144 0.00005476 0*00005829 0,00006205 0,00006606 0,G0007032 0.00007485 0®00007968 0.00008482 0,00009029 0.00009611 0,00010231 0.00010891 0,00011593 0,00012341 0.00~13137 0,00013984 0,00014886 0.00015846 0.00016868 0.00017956 0.00019114 0,~0020347 0.00021659 0.00023056 0,00024543

R~CIUS= 5 . 6 6 4 2 FERMI

SURFACE THICKNESS=O.5666 FERNI

EEERGY E]GENVALUES RYEEEPGS E L E C T R O NVOLTS 3,088236780 03 4.20163879E 06 5 , 0 0 3 7 5 ~ . 9 0 02 6 , 8 0 7 7 5 8 1 0 0 03 4,74137096D 02 6 . 4 5 0 7 7 7 4 4 0 03 4 , 3 8 1 9 4 3 7 9 0 02 5 , 9 6 1 7 6 ~ 9 8 0 03 1 , 0 9 4 6 7 8 1 0 0 02 1,48934239D 03 9.8111~5610 01 Ie33~835790 03 9 . 0 9 3 2 8 2 7 9 0 01 1.23~168400 03 ~,09038726D 01 9 , 6 ~ 6 8 4 5 8 0 C2 6,93408352D 01 9o434028660 02 2 , 2 6 0 1 2 6 5 7 0 01 3o076970000 02 1 , 8 2 8 ~ 8 9 5 8 01 2,48765965C 02 1 , 6 7 1 2 8 5 7 3 8 01 2 , 2 7 3 8 3 4 3 7 0 02 9 , 5 3 9 6 3 2 0 2 0 O0 1,29789~560 02 9 , 2 5 6 8 7 2 7 4 0 O0 h 2 5 9 4 2 5 3 1 C 02 3 . 4 4 1 7 1 6 4 0 0 00 4 . 6 8 2 5 5 8 4 2 0 C1 2 , 2 2 2 3 7 7 9 9 0 O0 3 , 0 2 3 6 1 1 9 3 0 01 1 . 9 8 2 5 5 2 1 3 0 O0 2 . 6 9 7 3 2 1 6 4 0 O1 1 , 0 0 9 6 3 8 1 6 0 O0 1,373643010 El 4,04501~b00-01 5~503363720 00 3,897965020"-01 5,30329835C CO

1 , 8 4 5 8 2 2 1 4 0 O~

FGT~R 8.88574461 9.45413319 10.05821194 10.70008312 11.38194340 12,10608151 12,87487392 13,69077814 14,55632309 15,47909574 16,~4672320 17,47684919 18,56710366 19,72006389 20,93820537 22,22384006 23,57903933 25,00553840 26,50461819 28,07695998 29,72246718 31,~k004768 33°22734893 3§,08043705 36.99341006 38o95793547 40,96270351 42,99279245 45,02895485 47,04686187 49.01640285 50,90125852 52.6591~582 54,24391070 55=60968469 56,72004113 57,55956182 58,14323865 58,51473035 58,73179804 5fl,8488806~ 58,90721176 58.93365090 58,94389473 58.94~37085 58.94528168 58.94257824 58.93910014 58.93517741 58.93092307

RADIAL EXPECTATION VALUES (BOHRUNITS) 1/(R*R*R) I/R R R*R R*R*R~R C,0 64,76878 0,024057 7,870860-04 1.63430C-06 ~,0 15.33689 0,102227 1,238850-02 2.651830-0a 0.0 15.33431 0.085642 9,043850-03 !,654590-04 7,59950D 03 1 3 , 8 2 9 6 5 0,091964 1,029240-02 2,081290-04 0,0 5,56451 0,270337 8,363030-02 1,059240-02 0.0 5.48524 0,259658 7,836940-02 9,74779D-03 1 . 5 6 0 6 3 0 03 5.10778 0.271884 8.570630-02 1,158750"02 2 , 5 8 7 9 1 0 02 4,98210 0,242707 6.945400-02 8,672270-03 2 , 3 4 3 1 9 0 02 4,88614 0,246544 7,152760-02 9,153270-03 0.0 2.32024 0 , 6 1 5 4 3 1 4 , 2 7 4 1 4 0 - 0 1 2,652850--01 0,0 2,22023 C,630977 4 , 5 2 7 8 6 0 - 0 1 3 , 0 5 9 3 4 0 - 0 1 3 , 4 2 7 4 5 0 02 2,09515 0,658149 4,923400-01 3,61594D-01 4 , 7 7 8 6 9 0 01 1,88530 O, 703880 5 , 7 4 0 4 8 0 - 0 ~ 5 , 3 2 8 7 6 ~ - 0 1 4 . 2 8 3 4 1 0 O1 1,85433 0,713411 5 , 8 9 5 6 4 0 - 0 1 5 , 6 2 0 8 2 0 - 0 1 0.0 0.92170 1 , 4 4 8 7 5 4 2 , 3 5 6 7 6 0 00 8 , 1 3 9 3 8 0 O0 0,0 0,82016 1 , 8 1 2 0 1 0 2 , 9 6 0 4 5 0 O0 1 , 3 1 7 2 2 0 O1 5,18057001 0.77506 1.6918933,240610 00 1 . 6 0 6 2 5 0 01 5 , 7 1 1 2 4 0 O0 1,36~63 0 , 9 4 5 4 3 4 1 , 1 ~ 1 3 3 0 00 3 , 2 7 8 8 5 0 O0 3,53896D 00 0,51117 2 , 5 8 7 9 3 4 8,0663~0 00 1.32766D 02 O,C 0,30116 4 , 2 3 8 7 5 2 2.06162~ Ol 6,966810 02

2 , 5 1 1 2 9 8 4 0 0 C5

R 0.00026126 0.00027811 C,00029604 0.00031514 0.00033546 0,00035710 0.00038013 0,00040465 0,00043074 0.000~5852 0,00048810 0,00051957 0,00055308 0,00058876 0,00062673 0.,00066715 0,00071017 0,00075598 0,00080473 0.00085663 0,00091188 0,00097069 0.00103330 0,00109994 0.00117088 0 ,00124639 0,00132678 0,00161235 0,001503%4 0,00160040 0.00170362 0,001813'%9 0.00193045 0,00205496 0.00218749 0,00232857 0,00247875 0,00263862 0,00280879 0.00298995 0,00318278 0,00338805 0.00360656 0.00383917 C.00408677 0,,,90435035 0.00463092 0.00492959 0.00524752 0.00558595

POT*R 58,92636430 58.92149649 58 o91830365 58.91076539 fi8.90485905 58,89856023 58,89184285 58,88467906 58,87703918 58,88889151 58,8~020226 58,85093535 58,8~105233 58o830~1213 58,81927098 ~8,80728217 58,79449587 58,780858~5 58,7~631472 58,7~080274 58,73425857 58,71681349 ~8.69779~27 58,67772282 58.6~6315~8 58.63348513 ~8,~0913589 58,58316777 58,55547384 58,52594033 58.49444623 58,46086295 58.4280538E 58,386873~ 58.34616928 ~8,30277674 58,25652348 58,20722658 58,15469260 58.0~871722 58,039~8485 57,97556829 57.90792841 57.83591387 57.75926088 97.6~7e9299 57.59092100 57.498E4283 57.400~4369 57.29629516

R POI*R 0,00594622 57,18555720 0,00632972 5 7 , 0 6 7 9 7 6 3 4 C.0087379fi 56,94318682 0,00717251 56.81081057 0.00763509 56,67045745 0,CC812752 56,52172537 C,0C885170 56,36420051 0,00920968 56,19745737 0,00980366 56,02105881 0,01043594 55,83455595 0.01110900 5 5 , 6 3 7 4 8 8 1 0 0,~]182547 55,42938248 C,012~8814 55,2097541C 0,C1340001 54,97810563 0,01426423 54,73392763 0,01518420 54,47669921 0.~1616349 54,20588951 0,01720595 53,92096036 0,018~1564 53,62137030 0,019~9890 53,30658087 0°02075434 52,97606470 0,02209288 52,62931583 C.02351775 52.26586168 0,02503451 51,88527480 CoC2~84910 51.48718258 0.02836782 51.07127062 0,03019738 50,63727690 C,03214495 50,18497238 0,03421812 49.714129~6 0,03642500 49.22448139 0.03877421 48.71568413 0,04127493 48,18729179 0.04393693 47°63875662 0,04677062 47,06945675 C,04978707 46.47874~53 0,0~2~9806 45,86600641 C.05641614 45.23071572 ~.060C5467 ~4,57247471 0,083~2786 ;3,89103147 0.06805085 43,18628207 C,07243~76 62,45825371 0.07711172 41,7070867~ 0.08208500 40.93802403 G,08737903 40.13642004 C,09301449 39,31779037 0,£99~1341 38.47788548 Co10539922 37,61780288 C.11219689 36°73906123 C,119~9297 35,84361319 0.12713573 34°93369570

64

R 0.13533528 0,14406366 0,15335497 0°16324551 0°17377394 0,18498160 O, 19691168 0,20961139 0, 22313016 0,23752082 0,25283950 0,26916635 0.28650480 0,30698277 0,32465267 0,34559075 0,36787944 0o391605~3 0,41686202 0.64376731 0,47236655 0,50283158 0.53526163 0,56978282 0.60653066 0.64566853 0.68728928 0,7316t56~ 0,77880078 0,82902912 0,88249690 0,93941306 1°00000000 1.06A49446 1.13316845 1,20623025 1°28402542 1.366837q4 1o45699161 1.56883030 1.66872127 1,75505~66 1.8682~596 1.98873747 2,11700002 2.25353479 2,39887529 2°553589A6 2°71828183 2,893595~4

POT*R R 34,01154140 3,08021685 33,07904694 3 , 2 7 8 8 7 3 7 7 32,13756723 3,49034298 31,18802327 3.71545074 30.23119718 3.95507672 29.26813176 4°21015726 28,30030962 4.48168907 27°32963309 6,77073318 26,35815960 5,07841904 25.38772513 42,52108200 24,~1966654 23.4546~857 22.#929~947 21,53493576 20.582094#3 19,63772386 18.70694271 17,7951897~ 16o90544794 16.03683918 15,18580891 14o34912072 13.52589215 12.71787500 11,92870443 11.16254595 10.42327788 9.71381140 9,03616523 8.39180949 7.78212127 7.20880782 6,67351212 6,17715159 5,71884483 5.29572868 4.90362934 4.5~820901 4.19593389 3.87426284 3.57162186 3.28699725 3,01979385 2,76967450 2.5366152~ 2,32095841 2.12338737 I°9&675157 1.78566663 I.66591116

POT*R 1.52425954 1.41830119 1,32500~04 1.24126701 1,16445232 1.09259127 1,02841816 1o00049142 1.00000000 1,00000000

RELATIVIST IC H A R T R E E - F O C K - S L A T E R VALUES

NEODYMIUN NUCLEAR CHARGE= 6 0 . 0 SHELL (191/2) (291121 12Pl12J 12P3/2) (39112) (3P112) (3P3/2| (303/2) (30512) (49112I (4Pl/2) (4P3/2l (4D312I (4D5/2) I591/21 I5Pll2! (5P312l (4F5/21 (6Sl/2) TOTAL

C 2 2 2 4 2 2 4 4 6 2 2 4 4 5 2 2 4 4 2 60

R 0,00001148 0,00001222 O, 00001301 0,00001385 0,00001474 0,00001569 0,00001670 0, CCCC1778 0,00001893 0,£C002015 0,00002145 0.00002283 0,C0002430 0,00002587 0,00002754 0,00002931 0,00003120 0,00003322 0,00003536 O. 00003764 0,0600~Q07 0,00004265 0.00006540 0,00004833 0,00005144 0.00005476 0,00005829 0°00006205 0,00006506 0,00007032 0.000074E5 0.00007968 0, C0008482 0, CCC09029 0,00009611 0,00010231 0,0001C891 0,00011593 0.00012341 0*CCC13137 0,00C139E4 0,000148~6 0.00015846 0.00016868 0.00017956 0.00C19114 0.00020347 0.00021659 0.00C23056 0.00024543

EAOIUS = 5 . 6 T 8 4

FERMI

SURFACE THICKNESS=0.5666 FERN]

ENERGY EIGENVALUES RYCBESGS ELECT806 VOLTS 5,20438748D 03 4 , 3 5 9 6 6 5 3 0 0 C4 5 . 2 1 3 5 9 2 2 8 0 02 7 , 0 9 3 2 4 8 7 0 0 C3 4 , 9 4 4 7 3 8 6 5 0 02 6 . 7 2 7 4 6 ~ 2 7 0 03 4 , 5 5 7 1 5 3 1 1 0 02 6 o 2 0 0 1 4 3 5 2 0 03 1,14083901C 02 1 , 5 5 1 8 7 3 5 9 0 C3 1.023783660 02 1.392888390 C3 9=457927630 O1 1 , 2 8 6 7 7 9 4 3 0 03 7.401268758 01 1.006964820 03 7 , 2 3 0 9 2 9 5 3 0 01 9 , 8 3 7 8 9 6 5 5 0 02 2 , 3 0 4 8 6 9 2 5 0 O1 3 , 1 3 5 8 4 3 7 5 0 02 1 , 8 5 7 7 8 3 3 2 0 O1 2 , 5 2 7 5 6 9 9 4 0 02 1 , 6 8 7 3 2 1 6 6 0 01 2 , 2 9 5 6 5 1 7 4 0 C2 ~ , 4 4 7 5 5 9 9 5 0 O0 1 , 2 ~ 5 3 6 8 8 7 0 02 9 , 1 4 1 3 9 1 3 0 ~ O0 1 , 2 4 3 7 1 3 7 1 0 02 3o292684620 00 4 , 4 7 9 7 9 6 2 0 0 O1 2 , 0 6 7 0 1 2 9 2 0 O0 2 , 8 1 2 2 3 3 0 9 0 C1 1 , 8 2 6 4 7 4 1 1 C O0 2 , 4 8 4 9 7 2 8 2 0 Ol 5o~79715120-01 8o135581810 CO 3,650860190-01 4o967104810 00 1 , 9 2 3 2 0 8 1 2 0 04

FC.T~R 9,01647940 9,59325370 10,20624954 10,85760147 11,54954018 12,28439009 13,06456508 13,89256181 14,77094998 15,70235895 16,58945971 17,73494123 18,84147975 20,01169971 21,24812412 22o55311237 23,928782#8 25*37691470 26,89883229 28,49525483 ~0~16611834 31,91035555 33,72562838 35,60800381 37,55156311 39,54793439 41o58573941 43°54995072 45o72116707 47,77484331 49.780569~1 51.70161594 53.49518579 55,11420551 56,51193077 57.65061956 58,51355973 59,11489818 59.49837901 59.72277110 5S*84391736 59°90431239 59.93170646 59.94233697 59,94492675 59.94382658 59.94105558 59,93748621 5~,93345727 59.92S08692

RACIAL EXPECTATION VALUES (80H8 UNITS) I/(R*R~R) 1/R R R*R R*R*R~8 0*0 66,12911 0,023594 7,575330-04 1,516190-'06 0,0 15,69099 0,100140 1,189160-02 2,44425D-04 0,0 15,688C4 0,083820 8,666870-03 1.520780-04 8 . 0 4 4 9 8 0 03 14,09251 0 , 0 9 0 2 2 6 9 , 9 1 0 5 6 0 - 0 3 1°929000-'04 C,O 5,70323 0,264352 7.997600-02 9,683770-03 C.O 5.62463 0,253650 7.479470-02 8.875560"03 1.666160 03 5.22315 0.266024 8.205430-02 1.061~90-02 2*775290 02 5.10006 0.236997 6,619700-02 70866750-03 2 , 5 0 3 5 1 0 02 4,99830 0,240876 6,824330-02 8,318590-03 £o0 2,37527 0,602112 4.092710-01 2,436740-01 C,O 2,27373 0,616965 4,331310-01 2,806590-01 ~ . 6 5 0 3 4 0 02 2,13932 0.646904 4,729850-01 3,345710-0t 5 , 0 9 9 8 3 0 01 1,92505 0.689795 5.520210-01 4.960760-01 4o548150 01 1o89158 0°699731 5 , 6 7 9 0 7 0 - 0 1 5 , 2 5 2 2 0 0 - 0 1 C.O 0,92205 1 , 4 4 4 5 1 5 2 , 3 4 6 0 0 0 O0 8 , 1 3 4 7 3 0 O0 C,O 0°81408 h 6 1 9 3 6 9 2 , 9 7 4 1 1 0 O0 1 , 3 6 6 0 8 0 01 5 , 0 8 8 4 9 0 01 0,76598 1 , 7 0 6 6 2 9 3 ° 3 0 5 4 6 0 O0 1 , 6 9 5 9 9 0 01 5 , 7 9 4 2 2 0 00 1,36668 0 , 9 8 2 6 8 4 1 , 2 7 8 7 1 0 O0 4 , 8 5 7 1 9 0 O0 C,0 0,28784 4 , 4 2 0 2 9 5 2 ° 2 4 6 4 8 0 O1 8 , 3 2 8 5 8 0 02

2 , 6 1 6 5 8 2 3 5 0 05

R 0,00026126 0,00027811 0,00029604 0,00031514 0,00033546 0,00035710 0,00038013 0,000404.65 0,00043074 0,00045852 0,00048810 0,00051957 0,00055308 0,00C58876 0,00062673 0,00066715 0,00071017 0,00075598 0,00080473 0,000856.63 O,O0071L8~ C,00097069 0,00103330 0,00109994 0,00117088 0,00124639 0,00132678 0,00141235 0,00150344 0,00160060 0.00170362 0,00181349 0.00193045 0,00205496 0°00218749 0,00232857 0,00247875 0,00263862 0.00280879 C.00298995 0,00318278 C,00338805 0,00360656 0.00383917 0°00408677 0.00435035 0.00463092 0.00492959 0,00524752 0.C0558595

POT*R 59,72440341 59,91940209 59,91406656 59,90837582 59,90230658 59,89583373 59,888930~3 59,88156804 59,873716C2 59°86534175 59,85641047 59,84688507 59.83672597 59,825890~3 59,814334~2 59,80200~88 59,788~6455 59,77484428 59,75989075 59,743941~I 59=72693117 59,70878816 59,68943747 59,66879881 59,64678688 59,623309~7 59,5~827167 59.5~156853 59,54309065 59,51272115 59.48033573 59o44560235 59,408~8072 59,36972197 59,327E6E18 59,28325198 59°23569611 59.1~5£1303 59.1~100449 59*07346117 59.01216228 58.94687524 58,E7735535 58,80334555 58°724~7615 58.64076467 58.55161571 58.45682087 58.35605874 58.248994~2

R 0,00594622 0,006329T2 0,C¢673795 0,00717251 C,00763509 0,00812752 0,00865170 0,C0920968 0,00980366 0°01043594 0°01110900 C.01182547 C,01258814 0,01340001 C,01426423 0°01518420 0,01616349 0,01720595 0,01831564 C.0194Q690 0,02075434 0,02209288 0,02351775 0,02503451 0,02664910 0,02836782 0,03019738 0,03214495 0,03421812 0,03642500 0.02877421 C.04127493 0.04393693 C,0~677062 COC4978707 0,0~299806 0,05641616 0.060C5467 0°06392786 C,06805085 0*07243976 C,07711172 0.08208500 C,08737903 8°0~301449 0.C~901341 C.IC53~922 0.11219689 C.1194~Z97 0.]~71~573

POT$R 58,13528213 58,01456030 57,88645678 57,75058650 57,60655213 57,4539'~J...27 57,29234155 57,12131068 56,94040643 56°76917152 56,54713641 56.33381915 56,10872510 55,87134695 55.62116503 55,35764817 55,08025548 54,78843941 5~,48165041 54,15934366 53,82.098796 53,46607647 53,09413879 52,70675211 52,29754940 51,87221988 51o42849933 50,96614646 50,48490813 69,98447843 49.46446397 48.92636651 48,36359165 47,78148441 47°17738147 46,55067099 45,90084104 45°22751539 ~4.53046~7~ 63.80959875 43.066~565~ 62.29668056 41.5050169~ 40.69033~41 39.85318~4& 38.99%37864 38*11512040 37.2170~367 ~6°30214642 35,37268615

65

R 0,13533528 0,14406366 0,15335497 0,16324551 0,17377394 0.18498140 0,~9691168 0°20961139 0,22313016 0,23752082 0.25283960 0,26914635 0,28650480 0,30498277 0,32465247 0,34559075 0,367879#4 0.39160563 0,41686202 0,44374731 0,~72~6655 0,50283158 0.53526143 0,56978282 0,60653066 0,66564853 0,68728928 0,73161563 0,77880078 0.82902912 0.88249690 0°93941306 1°00000000 1.06049446 1,13314865 1,20623025 1.284025~2 1.3668~794 I°45499141 1.54883030 1.64872127 1.75505466 [.8682&Sq6 I.988737a7 2.11700002 2,25353479 2°~988752o 2,55958948 2.71828183 2.89359594

POT*R 34,43075911 33.47804954 32,51569715 31.54450044 30,56524775 29,57908202 28,58760274 27,59276346 26,59656952 25.60069978 24,60629588 23.61389030 22,62381655 21,63685147 20.65514010 19.68275688 18.72510683 17.78694667 16,86986207 15°97195781 15o08989086 14,22165064 13,36791042 12,53173524 11,71764637 10,93028578 10.17371329 9,45087769 8,76375105 8,1!371251 7.50191523 6°92962158 6,39778851 5.90655230 5,454~7725 5°03857845 4.65494497 4.29959679 3.96919607 3°66113318 3.37349866 3,10&75792 2.85367505 2,61922595 2.40073431 2.1o800666 2.01149237 1.84203833 1.69096591 I,55902821

R

3=0802~685 3°27887377 3,49034296 3°71545074 3,95507672 4,21O15726 4.48168907 4.77073318 42.52108200

POT*R 1.44589759 1.34972729 1o26743342 1,19542500 !.13042714 1,06991315 !,01B36142 1.00000000 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

PROMETHIUM NUCLEAR CHARGE= 6 1 , 0 SHELL I151/2| 1251/2) I2Pll2) I2P3/2) I3S1/2) (3Pll2) I3P312) (30312) I305/2) (451/2! (4P1/2} (4P3/2| I403121 I4D5/2I I55112) (5P1/2) (5P3/2) (4F5/2) (651/2I TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 5 2 61

R 0.00001148 0.00001222 0*00001301 0.00001385 0.00001474 0.00001569 0,00001670 0.00001778 0.00001893 0.00002015 0.00002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00003120 0°00003322 0.00003536 0.00003764 O. 00004007 0.00004265 0.00004540 0.00004833 0100005144 0.00005476 0.00005829 0.00006205 0~0000660E 0.00007032 0.00007485 0.00007968 0.00008482 0.00009029 0.00009611 0.CCC10231 0eC0010891 0~C0011593 0.00012341 0o00013137 0.00013984 0.00014886 0.00015846 0.00016868 0.00017956 0.00019114 0.00020347 0,00~2165~ 0.00~23056 0.00026543

8ACIUS= 5 . 7 2 0 7

FERMI

SURFACE THICKNES5=O.5666 FERMI

EEESGY EIGENVALUES ~YCEERGS ELECTRO~ VDLTS 3 . 3 2 3 5 9 3 6 7 0 03 4 . 5 2 1 8 4 8 9 0 8 C4 5 . 6 3 4 6 2 5 8 1 0 02 7 . 3 9 3 9 7 1 4 5 0 03 5,15~112960 02 7 . 0 1 9 1 2 7 ~ 6 0 03 4 , 7 4 1 6 7 5 4 1 0 02 6.451191~5C 03 1 . 1 9 4 4 6 2 3 5 8 02 1 . 6 2 5 1 0 1 8 6 0 03 1 , 0 7 4 2 4 7 7 9 0 02 1,46154E350 03 9 . 8 5 6 6 4 1 6 4 0 01 1 . 3 4 6 4 6 7 7 9 ~ 03 7 , 7 8 4 9 7 6 2 9 0 01 1 . 0 5 9 1 6 9 3 8 0 03 7 . 5 9 9 8 1 7 6 5 9 01 1.033977990 03 2 . 4 1 1 1 1 6 3 0 0 01 3.28039806C C2 1.94755252D 01 2 . 6 4 9 7 0 3 6 3 0 02 1.76164265C 01 2 . 3 9 6 7 6 7 6 8 0 02 9 . 9 1 2 3 7 9 3 8 0 O0 1 . 3 4 8 6 0 8 9 5 0 02 9 . 5 7 6 7 9 2 6 7 0 00 1 , 3 0 2 9 5 1 3 7 ~ 02 3 , 4 0 0 9 4 1 2 3 0 00 4 . 6 2 7 0 8 2 5 7 0 C1 2.12852649D O0 2 . 8 9 5 9 2 4 1 4 0 01 1 . 8 6 9 0 8 2 4 4 0 CO 2 . 5 4 2 9 4 2 7 3 0 01 6,371119180-01 8 . 6 6 8 0 9 8 7 8 0 O0 3,707831770-01 5 . 0 6 4 6 1 6 3 5 0 O0 2 . 0 0 2 5 8 7 0 4 0 04

FCT~R 9.10726823 9.68991858 10.30917369 10.96719372 11.66623678 12.40865671 13.19687875 14.03349408 14.9210~830 15.86223028 16.85975340 17.91635240 19.03475308 20.21763358 21.46757523 22.78700087 24.17809776 25.64272177 27.18227907 28,79758024 30.~8866149 32.25456595 34.0~307743 36.00039797 37.97¢75561 39.99594257 42.06475657 44.16235761 46.2895354eb 48.36192266 50.40923904 52.3?476784 54.21548229 55.88361846 57.33097509 58.51732227 59.42260467 60.05783058 60.46535062 60.70487345 60.83458599 60.89940975 60.92890885 6C.94044903 60.9~337600 60.94235509 60.93955344 60.93590432 60.93177508 60.92729216

RADIAL EXPECTATION VALUES (BOHR UNITS| II(R*R~R) 1/R R RSR RtR*R~R 0.0 67.50511 0 . 0 2 3 1 4 5 7 , 2 9 4 3 6 0 - 0 4 1 . 4 0 8 0 3 0 - 0 6 0.0 16.04921 0.098125 1.142160-02 2.255870-04 C.082061 8 . 3 1 0 9 6 0 - 0 3 1 . 3 9 9 7 4 0 - 0 4 C,O 16.04594 8.508230 03 1 4 . 3 5 5 3 1 0,088573 9,550210-03 1.790720-04 C,O 5,84278 0.258614 7.656890-02 8.868460-03 C,O 5.76463 0,247908 7,145580-02 8.097680-03 1 . 7 7 6 2 5 0 03 5.33812 G.260431 7 . 8 6 4 1 1 0 - 0 2 9 . 7 4 3 7 8 0 - 0 3 0.231590 6.318510-02 7.156260-03 2 . 5 7 0 3 9 0 C2 5,21710 2 . 6 6 9 3 9 ~ 02 5.10937 0,235512 6.52056D-02 7.581360-03 C,C 2.43658 C.588058 3 . 9 0 4 2 9 0 - 0 1 2 . 2 1 7 5 3 0 - 0 1 C,O 2.33668 G.601813 4.12174~-01 2 , 5 4 1 5 9 0 - 0 1 3,912640 02 2.19113 0.630128 4.516080-01 3.051190-01 ~ . 5 0 8 6 3 0 ~1 1.97687 C . 6 7 ! 8 8 0 5 , 2 3 7 7 1 0 - 0 1 ~,z~,6140-'01 4 . 8 9 0 6 1 ~ Ol 1.94112 0.681939 5.394420-01 4.739260-01 C.O 0.g4238 1.~13968 2 , 2 4 8 4 0 0 O0 7 . 4 8 3 2 5 0 O0 1 . 5 8 5 0 8 4 2 ° 8 5 0 8 0 0 O0 1 . 2 5 8 2 4 0 01 0,0 0.83192 5 . 3 8 7 8 7 0 01 0,78051 1 . 6 7 4 6 6 8 3.184480 O0 1 , 5 7 8 6 9 0 01 6 . 4 4 2 2 8 0 00 1,40142 0 . 9 4 4 7 1 5 1 . 1 8 0 5 2 0 00 4 . 1 3 1 8 2 0 O0 0.0 0.29169 4 . 3 6 0 0 6 8 2 . 1 8 6 7 2 0 01 7 . 9 0 9 4 3 0 02

2 , 7 2 4 5 7 5 7 5 0 05

R 0,00026126 0.00027811 0.00029604 C.00031514 0*00033546 0.00035710 0.00038013 0 `00040465 0.00043074 0`00045852 0.00048810 0.00051957 0.00055308 0`00058876 0`00062673 0.00066¥15 0.00071017 C.00075598 0.00080473 0.00085065 0..00091188 0.00097069 0.00103330 0.00109994 0.00117088 0.00124639 0,00132678 0.00141235 0*001503Z~ • 0.00160040 0.00170362 0.00181349 0.00193045 0.00205496 0`00218749 0.00232857 0`00247875 C,00263862 0.00280879 0.00298995 0.00318278 0.00338805 0`00360656 0.00383917 0.00408677 0,00435035 0.00463092 0.00492959 0 ,00524752 0`00558595

POT~R 60.92248669 60.91735457 60.91187911 60.90603881 60.89980974 60.8~3t6609 60.88608028 60.87882290 60.87046254 60.8~186569 60.8~269662 60.84291720 60.832486?5 60o82136188 60.80949629 60.796E4062 60.78334218 80.76894482 60.7~358864 60.73720976 60.719~4010 60.70110705 60.68123326 60,66003628 60.63742829 60.61331576 60.58759909 60.56017227 60.53092253 60.49972993 60.4~64&695 60.43099814 60.39317~66 60.3~285887 60.309873~3 60.26405334 60.215215~3 60.I~316848 60.10770927 60.06862370 59.98568598 59.918~5831 59.86729065 59.77132061 59.69047225 59.604457~1 59.51297607 59.41571231 59.31233911 59.20251585

R 0.00594622 C.00632972 0.0C673795 0.00717251 0.CC763509 0.00812752 C.00865170 0.00920968 0.00980366 0.01043594 0.01110900 0.01182547 0.01258814 0.01340001 C.C]426423 0.01518420 C.01616349 0.01720595 0.01831564 0.01949690 C.02075434 0.02209288 0.023~1775 0.02503451 0.02664910 0.02836782 0.03019738 C.0321~495 0.03421812 0.03642500 C.02877421 0.04127493 0.04393693 0.04677062 0,04978707 C.09299806 C.08641614 C.0600546T 0.0~392786 C.06805085 C.07243976 0.07711172 C.08208500 0,08737903 0.0~301449 C.09901341 C.10539922 O. 11219689 0.11943297 0,12713573

POT*R 59.08588894 58.96209193 58*83074569 58.69145853 58.54382642 58.38743308 58.22185008 58.04663684 57.86134056 57.66599609 57.45862565 57.24023869 57.00983162 56.76688792 56.51087855 56.24126308 55.95749178 55.65900914 55.34525914 55,01569257 54.669776.51 54.30700553 53°92691361 53.529084~8 53.11315785 52.67882671 52.22582367 51.75389327 51.26275482 50.75206230 50.22137434 49.67014474 49.09773970 48.503~8022 47.88669683 47.24678802 46.58326354 45.89577386 45.18411417 44.44821677 43.68813129 42.904G1052 42.09611458 61,26483966 60.41079299 39.53488121 38.63841585 37.72313924 36.79114467 35,8~462672

66

R 0.13533528 0.14406366 0.t5335497 0.16324551 0.17377394 0.18498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0.3Z465247 0.34559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0,50283158 0.53526143 0.56978282 0.60653066 0.6456~853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.00000000 1.06449446 1.13314845 1.2062~025 1.28402542 1.36683794 1.45499161 1.54883030 1.64872127 1.75505466 1.86824596 1.988737~7 2.11700002 2.25353~79 2.39887529 2. 55358946 2.71828183 2.8~35959~

POT*R 3¢.88554476 33.91537548 32.93508219 31.94540007 30.94717822 29.94168796 28.93064311 27.91602164 26.89974125 25.88329709 24.86763658 23.85320518 22.84049572 21.83078983 20.827006t9 19.83391771 18.85693304 17.89981005 16.7627Z692 16.04310367 15.1381324.0 14.24708333 13.37198181 12.51685613 11.68670195 10.88621618 10.11924687 9.38845725 8.69556209 8.04179017 7.42817261 6.85575836 6.32507546 5.83562244 5.38534030 ~.97087291 4.58829286 4.23384774 3.90648288 3.59779427 3.31195496 3.04542252 2.79690677 2.56534465 2.35005435 2.15088709 1.96831132 1.803309~5 1.65696875 1.52981126

R

3,08021685 3°27887377 3,49034296 3.71545074 3,95507672 4,21015726 4.48168907 4.77073318 42.52108200

POT*R 1,42112333 1,32870573 1.24930383 1.17936981 1o11581758 1.05634070 1.01077192 1.00000000 1.00000000

RELATIVISTIC H A R T R E E - F O C K - S L A T E R VALUES

SANARIU~ NUCLEAR CHaRGEr 62o0 SHELL IISll2) I2Sl/2) [2P1/2) 12P3/2I 13S1/2) (3P1/2) (3P3/2) (303/2) (305/2) I451/2) (4P1/2) (4P8/2) (/-d~3/2) (405/2) 1551/2) I5P1/2) I5P3/2) (4F5/2) I6S1/2) TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 6 2

62

8 0,00001148 0,00001222 0,00001301 0,00001385 0,00001474 0,00001569 0,00001670 0,00001778 0,00001893 0,~0002015 0,00002145 0,00002283 0°00002430 0,00002587 0,00002754 0°00002931 0,00003120 0,00003322 0,00003536 0,00003764 0~C00060~7 0,00004265 0,00004540 0,00004833 0,00005144 0,00005476 0, C0005829 0.00005205 0,00005605 0,00007032 0,00007485 0,0000~968 0,00008482 0.00~09029 0.00009611 0,00010231 O, CCGICSgl 0,00011593 0.00012341 0, C0013137 0,C0013984 0,00G14886 0,00015846 0,00016868 0, CC017956 0.00C19114 0, CCC20347 0,00021659 0.~0023056 0,00024543

8ACIUS= 5,8169 FERMI SURFACE THICKNESS-O.5666 FERMI

ENERGY EI6ENVALUES RY£EER~S E L E C T R C NVOLTS 8,44535116C 03 4 , 6 8 7 5 0 3 6 2 0 04 5 . 6 6 1 1 0 1 3 4 0 02 7 . 7 0 2 0 9 8 2 0 0 03 5.37886~750 02 7 . 3 1 8 1 0 1 4 2 0 C3 4 . 9 2 9 7 6 6 2 3 0 02 6 , 7 0 7 0 9 4 8 5 0 03 h 2 4 9 5 1 6 7 0 0 02 1,70000495C 03 1 , I 2 5 9 0 2 2 2 0 02 1 , 5 3 1 8 2 3 7 5 0 03 1,~293130 02 1 , 4 0 7 1 8 6 8 3 0 03 8 . 1 7 5 8 7 9 0 2 0 01 1 , 1 1 2 3 5 2 8 7 0 C3 7.~74954C7C O1 1 , 0 8 5 0 1 6 4 3 0 03 2,51881259D O1 3 . 4 2 6 9 2 0 0 9 0 C2 2 , 0 3 8 5 2 4 8 8 0 01 2,77347~26C 02 1. e3616983D 01 2,49816414C 02 1°037608470 01 1,4116~7460 02 1,00C925960 O1 1 , 3 6 1 7 8 9 7 9 6 02 3 , 5 0 8 4 0 4 5 4 0 O0 4 . 7 7 3 2 8 9 6 4 0 C1 2 , 1 8 8 9 0 7 6 5 0 00 2 , 9 7 8 0 7 4 5 3 0 C1 1 , 9 0 9 7 4 4 3 8 0 O0 2,59826452C 01 6,69605722C-01 9 , 1 1 0 1 8 6 7 3 0 00 3,i54762950-01 ~,108487640 O0 2,083988710

04

PCT~R 9,12167996 9o70517032 10,32560339 10,98489173 11,68532793 12,42928274 13,21922145 14,05759796 14,94734594 15,89086653 16,89101152 17,95056120 19o07229548 20°25895682 21,51320319 22,8375~883 24°23429004 25,70541302 27.2~247964 28,87648671 30,57769310 32,35540815 34,20773370 36°13125063 38,12063991 40.16822723 42,26344055 44,39217356 46,53605405 48,67164199 50,76962115 52,79~,14965 54,70272%52 56.44726607 57°97764316 5q.24920900 60,23485135 60.93772513 61.39516246 61.66698627 61.81532C08 61.88989658 61,92409850 61,93772920 61,94149545 61.94075822 61,937g9343 61,93429018 61.93006761 61,92547812

RADIAL EXPECTATION V&LUES (B~HRUNITS) I/IR*RtRt 1/R R R*R RtR*R*R 0,0 68°89732 0,022709 7.025970-04 1,308820-06 0°0 16.41253 0 . 0 9 6 1 7 4 1. 097568-02 2 , 0 8 4 1 3 0 - 0 4 0,0 15,408~7 0 , 0 8 0 3 5 8 7 , 9 7 3 5 5 0 - 0 3 1,289660"-04 8°99066D 03 t4°61874 0.086g77 9 . 2 0 8 5 5 0 - 0 3 1 , 6 6 4 4 1 0 - 0 4 0°0 5,98383 ~,253089 7,332080-02 8,133790-03 0,0 5,90611 0,242388 6.831850-02 7,399830-03 1,8~1560 03 5,45334 0,255062 7.543430-02 8,960040-03 3°175210 02 5,33433 0°226421 6 . 0 3 7 3 6 0 - 0 2 6 , 5 2 4 4 8 D - 0 3 2 , 8 4 2 4 7 0 02 5,22038 0,230387 6,236990-02 6,925190-03 C,O 2,49804 0 . 5 7 4 6 4 8 3,72867D-01 2.022640-.01 0°0 2,39574 0,587398 3,927210-0I 2,307530-01 4 , 1 8 6 5 2 0 02 2.24259 0,616107 4°317840-01 2.789550-01 5 , 9 3 6 8 1 0 01 2,02820 0,655039 4,979010-01 4,03656C-0! 5 , 2 4 6 4 5 0 01 1,99006 C.665230 5 . 1 3 3 8 8 0 - 0 1 4 ° 2 9 3 4 8 0 - 0 1 0,0 0.96245 1.385041 2 , 1 5 7 9 0 0 O0 6 . 9 0 3 4 5 D O0 C,0 0,84946 1 . 5 5 2 7 4 3 2 . 7 3 6 8 9 ~ O0 1 , I 6 2 5 0 C ~ 1 5,E92380 01 0,79459 1 . 6 4 4 7 2 0 3.07320D O0 1 . 4 7 ~ 4 5 0 01 7 , 1 1 5 9 0 0 O0 1.45118 0 , 9 1 1 3 2 5 1 . 0 9 8 1 9 0 O0 3 . 5 8 0 0 9 ~ O0 0,0 0.29550 4 . 3 0 4 1 7 5 2 . 1 3 2 7 8 0 01 7 ° 5 5 0 4 0 0 02

2 . 8 3 5 3 2 9 1 6 0 05

R POT~R 0,00026126 61,92054476 0 ~0027811 61,91528026 0,00029604 61,90966303 0,00031514 61,90367115 0,00033546 61,89728004 0,00035710 61o89046321 0,00038013 61,88319234 0,00040465 61.87543719 0,00043074 61,86716550 0,00045852 61,85834286 0,00048810 61o848932~4 0 ,.00051957 61,83889538 0°00055308 61,82818959 0,00058876 61o81677058 0,00062673 61,80459080 0,00066715 61.7~159954 0,,00071017 61.77774269 0,00075598 61,76296256 0,00080473 61o74719762 0,00085663 61.73038228 0°00091188 61o71244661 0,00097069 61,69331606 0,00103330 61,672~1120 0,00109994 61,65114739 0,00117088 61,62793447 0,00124639 61,60317642 0,00132678 61,57677105 0,00141235 61,54860957 0,00150344 61.51857628 0,00160040 61,486~4815 0,00170362 61.45239442 0.00181349 61,415~7619 0,00193045 61,377146C2 0,00205496 61,335~4749 0.00218749 61.29161479 0,00232857 61.24457227 C,00247875 61,19443403 0,00263862 61,14100352 0,00280879 61,084C7313 0.00298995 61,0234237~ 0,00318278 60,958824E4 0,00338805 60,8~003270 0,00360656 60.81679253 0,00383917 60.738836C4 0,00408677 60,6~588222 0,00435035 60.567~3703 0.00463092 60,67379324 0,0C492959 60,3~403042 0,00524752 60.268014~4 0,00558595 60.15539997

R 0,00594622 0,00632972 0,00673795 0,00717251 C,00763509 0,00812752 C,00865170 0,00920968 C,00~80366 0,0104359~ C,01110S00 0,01182547 0,012~8814 C,013~0001 0,01426423 0,01518420 0,01616349 C,01720595 C,01831564 0.019~9690 C°0~2075434 0,02209288 0,02351775 C°02503451 C,02664910 0,02836782 C,03019738 0°03214495 0,03421812 0,02642500 C.03877421 0,04127493 0,04393693 C,04677062 CoC4q78707 0.052S9806 0,05641614 C,06005467 0.CE392786 C.068C5085 0,072~3976 0,£7711172 0,08208500 C.08737903 C,C9301449 C.C9901841 C,I09~9922 0.11219689 C.I]943297 0.12713573

POT~R 60,03582564 59,90891909 59o7742947~ 59,63155419 59,48028678 59,32006929 59,15046615 58,971 02944 58,78129869 58,58080076 58,369¢4954 58,14554573 57,90977671 57,66121665 57,39932710 57,12355843 56,83335221 56,52814531 56.20737565 55,87049022 55°51695509 55,14626679 54,75796408 54°35163700 53,926~3089 53.48354022 53,02119090 52.539608~5 52.03848197 51.51742089 50,9759357~ 50.41343464 ~9,82924858 49.2226798? 48.59305761 47.93979386 47,26242106 46.56061513 45.83419390 45.0831059~ 44,30741155 43,50727194 42.68296342 41,83491635 40,96380177 40.07062234 39.15680552 38,22419406 37,27491608 36,31109410

67

8 POT~R R 0,13533528 35.33451336 3.08021685 0,14406366 34,34644531 3.27887377 0,15335497 33.34770961 3,49034296 0.16324551 32.33902087 3,71545074 0.17377394 31.32131707 3,95507672 0.18498140 30.29599865 4,21015726 0,19691168 29.26487053 4,48168907 0.20961139 28.22990074 4,77073318 0.22313016 27.19289248 42,52108200 0.23752082 26.15515684 0,25283960 25.11748769 0,26914635 24.08033319 0,28650480 23.04446961 0,30498277 22,01179414 0,32465247 20,98599487 0.34559075 19.97231955 0.36787944 18.97579105 0,39160563 17.99894833 0,41686202 17,04080777 0,44374731 16,09863179 0,47236655 15,17052914 0,50283158 14,25712566 0,53526143 13,36165835 0,56978282 12,48890917 0,60653066 11,64415519 0,64564853 i0.83201640 0.68728928 10,05605978 0,73161563 9,31864536 0.77880078 8,62123504 0,82902912 7.964900{1 0.88249690 7.35050593 0,93941306 6.7788182~ 1,00000000 6.24987791 1.06449446 5°76257342 1,13314845 5.31433641 1.20623025 ~.90157781 1.28402542 4.52044144 1,36683794 4.16740274 !.45~99141 3.8~963681 1.54883030 3.53487884 !.64872127 3,25133330 1o75505466 2.9P742~98 ]..86824~96 2.74180943 Io988737~7 2.~1339499 2.~1700002 2.30151~73 2.25353~79 2.~0608269 2.39887529 1.92761520 2.55358946 1.76709068 2.71828183 ~,6254548Q 2.8935g594 1.5029288!

POT*R 1,39861904 1,30941901 1.23255884 1.16436907 1,10195590 1,04328266 1.00538703 1.00000000 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

EUROPIUM NUCLEAR CHARGE= 6 3 . 0 SHELL IISll2 ) (2S1/2) (2P1/2) (2P3 t 2 | I3Sll2) I3Pl/21 I 3 P 3 t ; ~) I393/2) (3D5/2I I#Sl/2) (#P1/2) (4P3/2) (#D3/2) (405/2) (5S1/2) (5P1/2) (5P3/2) (4F5/2) (#F7/2) (6S112I TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4' 6 2 2 # 6 1 2 63

R 0,00001168 0.00001222 0.00001301 0,000013~5 0,00001#7% 0.00001569 0,00001670 0,00001778 0, C0001893 0. CC002015 0°000021#5 0.00002283 Oo 00002#30 0.00002587 0,0000275# 0.00002931 0.00003120 0.00003322 0.00003536 O,,.JOJOOG3764 0.00006007 0.00004265 0,000045#0 0.00006833 0.0000516# 0.00005476 0.00005829 0.00006205 0.00006606 0.00007032 0.00007#85 0.00007968 0,00008#82 0.00009029 0°00009611 0.00010231 0.00010891 0, C0011593 0, C0012361 0.00013137 0.00013984 0.000148~6 0,00015846 0. CCC16868 0, C0017956 0.00019114 0, C0020347 0.00021659 0,CCC25056 0.00024543

RADIUS= 5 . 8 3 0 # FERMI

SURFACE THICKNESS=O,5666 FERMI

EAERGY EIGEkVALUES RYEEER~S ELECTRO~ VOLTS 3 , 5 6 5 2 4 8 2 4 8 03 4 . 8 5 0 6 2 7 1 9 0 04 5,87902280D 02 7 . 9 9 8 5 8 6 8 9 0 03 5.58~552520 02 7.~0339335003 5,107299590 OZ 6,9#863431003 1.30073124D 02 1 , 7 6 9 6 8 3 8 7 0 03 1 . 1 7 3 # 2 7 2 | D 02 1 . 5 9 ~ 6 8 2 9 2 0 03 1 , 0 7 # 7 7 3 9 5 0 02 1 . # 6 2 2 6 2 2 1 0 03 8e523#6809C 01 1 . 1 5 9 6 4 3 4 0 0 03 8 . 3 0 7 1 1 5 3 4 0 01 1 , 1 3 0 2 0 7 9 6 0 03 2 . 6 0 8 8 6 8 4 9 0 Ol 3,5494438%C 02 2.111958120 Ol 2 . 8 7 3 3 8 2 4 8 0 C2 h8930~370 01 2 . 5 7 5 5 7 0 8 7 0 02 1.067S59810 O1 1.#5~9t360 02 h 0 2 8 2 4 8 3 8 0 O1 1 . 3 9 8 9 6 2 7 7 0 02 3 . 5 6 1 2 6 4 8 4 0 O0 4 , 8 1 7 ~ 9 7 0 5 0 ~1 2 , 1 8 1 8 8 0 0 4 0 O0 2 . 9 6 8 5 1 3 2 6 ~ CI 1 , 8 8 5 9 9 # 2 5 0 O0 2 , 5 6 5 9 5 1 7 6 0 O1 5,908239600-01 8 . 0 3 8 3 3 7 2 3 0 O0 5,6029#9870-01 7,35087~380O0 3,65702240~-01 4 . 9 7 5 4 8 8 6 8 0 O0

2 . 1 6 4 4 0 1 9 8 0 04

PCT~R 9.24953561 9,891#6145 10.47061089 11,13918826 11.8#9#995# 12.60395062 13.40504359 1#.25537089 15,15760639 16.11449306 ~7=12882604 18.20343036 19,]4113181 20.54471969 21,81689230 23.16023225 24.57706171 26,06S~1932 27.63891010 29.28~57Q40 31,01269347 32.81661598 34.69645755 36.6#8804:36 38.66832647 4G.74731777 42.87514779 45.03761727 47.21621783 49,38731638 51.52132971 53,58205027 55,526#7516 57,30586092 58,86909096 60.17038#57 61.18126134 61,90376787 62.37493872 62,6553#570 62.8C8#9920 62,88552207 62.92083337 62.93488201 ~2,938731#3 62,93791759 62.93501537 62.93113503 62,92671491 62.92190724

RADIAL EXPECTATION VALUES (BOHRUNITS) I/(R~RtR) liR R R~R R*R~RtR C.O 70,2775# 0.022296 6.778380-0# 1.219930-06 0.0 16.76650 0.094358 1.05688D-02 1.9336#D-04 0.0 16.76090 0.078786 7 . 6 6 8 6 6 0 - 0 3 1 . 1 9 # 2 7 0 - 0 4 9,66988D03 14,86990 0,085512 8.90099D-03 1.55488D-0~ 0,0 6.11688 0.248103 7.046780-02 7.511790-03 0.0 6.03890 0.237458 6.557770-02 6,8~6950-03 2 . 0 0 4 1 1 0 03 5.55963 0.250305 7.264880-02 8.306760-'03 3 , 3 7 2 7 7 0 02 5.##178 0.221909 5,797770-02 6.010960-03 3 . 0 0 8 0 1 0 02 5.32173 0.225922 5.995700-02 6.392070-03 0.0 2.55583 0.562738 3.576490-01 1.861850-01 0.0 2.45259 0.5747773 . 7 6 1 3 0 0 - 0 1 2 , 1 1 8 0 6 0 - 0 ! 4 , 4 ~ 3 7 5 0 02 2.28939 0.604017 4 . 1 5 1 0 8 0 - 0 1 2 . 5 8 0 0 8 0 - 0 1 6.34522C Ol 2.0736# 0.641043 4.770330-01 3,710230-01 5 , 5 8 1 5 0 0 01 2.03306 0.651433 4.9249~D-01 3.95675D-01 0,0 0.97871 1 . 3 6 2 5 8 3 2 . 0 8 9 7 4 0 O0 6 . # 9 5 6 6 0 O0 0.0 0.86202 1 . 5 3 0 6 9 4 2.66266C O0 1.10657D O1 5,92256D O1 0.80336 1,626813 3 . 0 ! 0 5 0 0 O0 1.42#33D O1 7 , 6 4 6 8 5 0 00 1.48375 C.896177 1 . 0 7 1 9 3 0 O0 3 . 5 9 3 0 4 0 O0 7 . 3 6 3 7 2 0 ¢0 I,#6~7# C,910768 1.11295D O0 3.981430 O0 0,0 0.29155 4 , 3 5 9 4 8 2 2 . 1 9 2 6 2 0 Ol 8 . 0 3 7 9 6 0 02

2 . 9 # 4 7 3 3 8 2 0 05

R POT~R 0.00026126 62.91675121 C ,00027811 62.91124428 0,00029604 62.g0536915 0,0003151# 62.89910295 0.000335#6 62,89242011 0.00035710 62,88529303 0,00038013 62.87769225 0,00040#65 62.86958628 0,000#3074 E2.860941~7 0.00045852 62.85172232 0.00068810 62.86189035 0,00051957 62.83140494 0,00055308 62,82022265 0.00058876 62.80829716 0,00062673 62,79557910 0.00066715 62.78201579 0.00071017 62.76755108 0.000T5598 62.75212510 0,00080473 62.73567#05 0.00085663 62.71812952 0~0091188 62.6~942022 0,00097069 62.67946773 0,00103330 62.65819021 0,0010999# 62,63550005 0,00117088 62,611303~8 0.00124639 62.58550273 0 ~0132678 62.55799068 0,00161235 62,528655#9 0,001503#6 62,49737773 0.00160040 62.4~403047 0 ,,00170362 6 2 . 4 2 8 4 7 8 9 4 0.001813#9 62.39058004 0,001930#5 62,35018199 0,00205#96 E2,30712389 0.00218749 62,26123531 0.00232857 ~2,21233585 0~02#7875 6 2 , 1 6 0 2 3 4 7 ~ 0.00263862 62.10473061 0,00280879 6 2 , 0 4 5 6 1 0 6 8 0,00298995 61,982~50E6 0.00318278 61.915(1516 0.00338805 61.84425554 0.00360656 61.768~11~3 0,00383917 61.6B750974 0,00408677 61.60156454 0,00435035 61.51017701 0,00463092 61,41303533 0.00492959 61.30981471 0,00524752 61,20017738 0.00558595 61.08377271

R PUT~R 0,00594622 60.96023734 C.00632972 60,82919530 C,CC623795 60.69025821 0.00717251 b0.543025#6 0.00763509 60.38708#26 0.00812752 60.22200983 0.00865170 60.04736531 C*00920968 59,86270171 C.00980366 59.66755770 C.010#3594 59.461#5934 0.01110900 59.24391964 0.011~2547 59,01#43825 C,012~8814 58. 77250113 0.013~0001 58.51758051 0.01426423 58.2#913535 0.01518#20 57.96661259 C.01616349 57.669##941 0,01720595 57.35707717 C.013~156# 57,02892700 0.01~49690 56.68%43757 0.0207543# 5 6 . 3 2 3 0 6 4 6 7 0,02209288 55.94#29195 0.02351775 55.5676#15~ 0.02503451 55,13268185 C.02664910 54.699C29!7 0,02836782 54,24634012 0,03019738 53.7742926~ 0.03214495 53.28255595 0,03421812 52.77075548 0.03642500 52.23844282 0.03877421 51.68508079 0.0~127493 51.11005220 0.04393693 50.51269169 C.04677062 49.89233574 0.04978707 49,2#857509 C.05299806 48.58030322 C,0564161# 47,88774427 C.~E005467 47.17066597 0.06392786 46.~2836921 0.068C5085 45.66147012 C.07243976 ~,%,8698776~ G.07711172 44.05378271 0,08208500 43.213#7498 C,C8737903 4 2 , 3 4 9 3 8 6 0 5 C,09301449 4.1,46217913 C.C99C1341 40.55283586 C.10539922 39.62273526 0.11219689 38,67362187 C.119~3297 37.707#5307 0.12713573 36.7261224~

68

R POT~R R 0.13533528 35.73118585 3.08021685 0.1#406366 3#.72378#93 3,27887377 0.153354?7 33.704786#4 3.49034296 0,16324551 32,67514041 3.71545074 0.17377394 31.6361#292 3,95507672 0.18498140 30.58956981 4.21015726 0.19691168 2 9 . 5 3 7 5 2 5 8 # #.48168907 0.20961139 28.48213742 42.52108200 0.22313016 27.4252205# 0.23752082 26.36798398 0.25283960 25.31108578 0,26914635 24.25489739 0,28650480 23.20024307 0.30#98277 22.14917075 0,32465247 21,10539752 0.34559075 20.07373125 0.36787944 19.05811510 0.39160563 18.05988922 0.41686202 17.07769822 0.4#374731 16,10967329 0.47236655 15,15560610 0.50283158 14.21786316 0.53526143 13.30101364 0.56978282 12.41058192 0.60653066 11.5520530~ 0,64564853 10.729867#3 0.63728928 9.94717095 0.73161563 9.20582280 0.77880078 8.50675724 0.82902912 7.85052279 0.88249690 7.23741820 0.93941306 6.66756770 1.00000000 6.14036170 !.06~#94~6 5.65417815 1,13314845 5.20627716 1.20623025 4.79327073 1.28402542 4 . 4 1 1 7 6 8 4 2 1.36683796 4.05876419 1.45499141 3.73185012 1,54883030 3.42901138 1,64872127 3.1~852684 1.75505466 2.88876650 1,86824596 2.64822766 1.q3873747 2,~2560124 2.11700002 2.2199472~ 2.25353479 2.03085116 Z,39887529 1.85847555 2.55358946 1.70342081 2,71828183 1.56630~60 2.89359594 1.44715~37

POT*R 1.34489538 1.25725546 1.18124217 1.11379983 1,05239144 1o00866723 1.00000000 1o00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

GADDLINIUM NUCLEAR CHARGE= 6 4 . 0

RACIUS= 5 . 8 9 7 0

FERMI

SURFACE THICKNESS=Do5666 FERMI

SHELL (181/2) 2 (281/2} 2 (2P1/21 2 (2P3/21 4 (381/2) 2 (3P1/2) 2 (3P3/2) 4 (303/2| 4 (3D5/21 6 (481/2) 2 (4P1/2) 2 (~P3/21% (zd33/2! 4 (605/21 6 1581/21 2 (5P1J2) 2 (5P3/2) 6 (4F5/2 ! 6 (4F7/2) 1 (681/2) 2 (5D3/2| I

EEERGY EIGEhVALUES 8YEEERG$ ELECTRCN VOLTS 3 . 6 9 2 6 7 5 6 1 ~ 03 5 . 0 2 3 9 9 5 9 5 0 04 6 , 1 2 2 3 2 1 1 7 0 02 8 . 3 2 9 6 0 1 6 3 8 03 5,82482198C 02 7 , 9 2 4 8 ~ 5 0 5 0 C3 5 , 3 0 8 1 4 4 1 2 0 02 7 . 2 2 1 8 8 9 3 3 0 03 1 . 3 6 6 9 0 0 4 7 0 02 I = 8 5 6 9 8 8 0 6 0 03 1o234066480 02 1 ~ 6 7 8 9 8 ~ 6 C 03 1 . 1 2 7 5 0 6 9 8 0 02 1.53~007070 03 8 . 9 9 3 7 2 5 7 6 0 01 1 , 2 2 ~ 6 2 3 3 7 0 03 8.~59796830 01 | . 1 9 1 7 9 6 6 4 0 03 2 , 7 8 0 8 3 6 8 2 0 01 3 , 7 8 3 6 1 1 9 1 0 02 2 . 2 6 6 0 5 7 8 8 0 O1 3.08303973C C2 2 . 0 2 7 4 0 1 4 2 0 01 2.75834046C 02 1 , 1 7 1 7 7 6 1 3 0 01 1 . 5 9 4 2 3 6 5 8 0 C2 h 1 2 8 1 2 4 8 8 0 O1 1 . 5 3 4 8 4 7 7 4 0 02 3 , 9 3 4 3 4 5 7 ~ 0 00 5 . 3 5 2 7 9 5 ~ 5 0 O1 2 . 4 8 5 4 6 7 4 4 0 00 3 . 3 8 1 5 5 3 0 2 0 01 2 . 1 4 5 6 2 3 6 4 0 DO 2 . 9 1 9 1 8 5 ~ 3 0 01 1 . 1 0 3 1 0 2 8 8 0 00 1 , 5 0 0 8 0 4 5 7 0 C1 1 . 0 4 2 0 1 9 2 0 0 O0 1 , 6 1 7 6 9 8 ~ 8 0 O1 4.031947970-01 5 . 4 8 5 5 8 6 1 7 0 DO 3,~10287180-01 4 . 6 3 9 7 9 8 0 1 0 O0

TOTAL

2.24~83337D 04

64

R

0"00001148 0"00001222 0.0000130| 0.00001385 0.00001474 0"00001569 0"000C1670 0.00001778 0.00001893 0.CC002015 0,00002165 0.00002283 0"00002430 0.00002587 0"00002754 0.00002931 0. C0003120 0.00003322 0,0000353~ 0.00003766 O. ODOO~OC7 0.0¢004265 0.00004540 0,00006833 0"00005144 0,C0005476 0,00005829 0"00006205 0,00006606 0.00007032 0.0C007485 0. C0007968 0.00008482 0.00009029 0,00009611 0o00C10231 0.00010891 0"00011593 0.00012341 0.00013137 0,00013984 0, CCC14886 0.00015846 0,00016868 0. C~017956 0.00019114 0.00020347 0oC0021659 0. C0023058 0.00024543

FCT~R

9.30240531 9,89781608 10.53069069 11.20325217 11.91782706 12o67684389 13.48282986

16.33840527 15.26627504 16.20921687 17.23006690 18.31168808 19.45696195 20°66873223 21.96976863 23.30270638 24.72997323 26.23369826 27,81559915 29.47684284 31,21787639 33.03820727 36.93616762 36,90858190 38.95060191 4[.0542~881 43.20987169 45.40350726 47.61713941 49,82767353 52,00607992 54.11664551 56,11664716 57.957C8913 59,58567404 60,95368214 62.02783549 62.80639770 63o31619649 63.62332676 63.79205998 63.87729190 63,9165686~ 63.93237526 63.93692234 63.93633008 63°93344761 63,92950455 83.924~8729 63.92806577

RADIAL EXPECTATION VALUES (SCHRUNITSI II(RtRtR) IIR R R*R R*R*R*R 0,0 71.~0425 0 . 0 2 1 8 8 5 6 , 5 3 5 3 4 ~ - 0 4 1.135960--06 O.O 17,13989 0.092525 1.016608-02 1.79007D-06 O.O 17.133~1 0,0771877 , 3 6 4 5 6 0 - 0 3 1 . 1 0 2 6 7 0 - 0 4 9 . 9 9 0 5 7 0 03 1 5 . 1 3 6 0 5 0°084021 8 . 5 9 3 0 5 D - 0 3 1 . 4 4 8 8 6 C - 0 6 C°O 6,26055 Co262968 6 . 7 5 8 8 6 0 - 0 2 6 . 9 0 8 6 3 D - 0 3 C.O 6.18280 0.232345 6.279370-02 6.248660-03 2 . 1 2 9 5 4 0 03 5.67485 0 . 2 4 5 3 4 8 6 . 9 8 0 1 6 D - 0 2 7.663980"-03 3 . 5 9 5 6 1 0 02 5,55857 0"217182 5.551490-02 5,503800-03 3 . 1 9 3 9 7 0 02 5.43186 0°221239 5 , 7 ~ 7 2 4 0 - 0 2 5 , 8 6 ~ 1 3 D - 0 3 0.0 2.62269 0 . 5 6 9 5 5 0 3.41049D-01 1 , 6 9 0 9 3 0 - 0 1 C.D 2.51967 0"560434 3.575350-01 1.910~60-01 4.77822C 02 2.36655 0 . 5 8 9 7 7 3 3 . 9 5 6 6 8 0 - 0 1 2.339410.-01 6 . 8 7 9 1 4 0 01 2.13391 0"622854 4.499810-01 3.28502D-01 6°025580 C1 2.09106 C.633156 4.64846D-01 3 . 5 0 6 7 9 D - 0 t C,O 1o01795 1 , 3 1 3 8 0 7 1 . 9 4 1 0 0 0 OO 5 , 5 7 0 5 1 0 DO 0,C 0.90329 I , ~ 6 4 8 0 3 2 . 4 3 4 1 ~ O0 9 . 1 5 5 3 1 0 OO 6 . 7 0 2 9 5 0 01 0.84101 1 . 5 5 7 3 5 2 2 . 7 5 3 7 4 0 O0 1 . t 7 8 9 4 D 01 8 , 9 6 0 2 9 0 O0 1o58853 0 . 8 1 5 4 3 7 8 . 5 6 5 4 3 0 - 0 1 1 . 9 3 7 8 8 0 O0 8.64485D 00 1.57053 C,825983 8 . 8 0 8 6 1 0 - 0 1 2 , 0 7 1 6 8 0 O0 C,0 0,31473 4 . 0 5 2 5 2 5 1 . 8 9 3 5 2 0 O! 5 , 9 9 3 8 9 0 02 3°945610 00 0o51991 2 . 5 8 7 2 8 8 8 , 3 2 7 5 4 0 O0 1,60836D 02

3,06096579C 05

R

POTIR

0,00026126 63.91478496 0.00027811 63.90914380 0.00029604 63.90312496 0.00031514 63.89670512 0,00033546 63,889858G5 0,00035710 63.88255548 0"00038013 63,874767|4 0"000%0465 8 3 . 8 6 6 4 6 0 7 7 0.00063074 63.85760196 0,00045852 63.84815392 0.00048810 63.83807755 0"00051957 63.82733105 0.00055308 63.81586987 C,00058876 63.80364651 0.00062673 63.79061029 0.00066715 63.77670721 0.00071017 63,76187967 0.00075598 63.74606628 0.00980673 83.72920159 0.00085663 63.7]121586 C ,00091188 63.692034~8 0.00097069 63.67157918 0.00103330 63°64976472 0,00109994 63.62~50162 0.00117088 63,60169428 0"0012~639 63.51524C~7 0.00132678 63,54703347 0.00141235 63.516~5670 0,00150344 63,4~488831 0,00160040 63.4506~835 0,00170362 63,414248~1 0,00181349 63,37539323 0,00193045 63,33397828 C,00205496 63,2~983326 0.00218749 63.24279017 0,00232857 83,19266226 0,00247875 63.139254~C 0.00253862 6 3 . 0 8 2 3 6 1 8 9 0.00280879 63.02116578 0,00298995 62,95723844 0.00318278 62,8~853876 0,00338805 62.81541367 0,00360656 62,73759756 0~00383917 62,65481208 0,00408677 62.56676600 0.00435035 62,47315506 0,00463092 62.373661~3 0,00492959 6 2 , 2 6 7 9 5 6 2 3 0"00~24752 ~2o15569454 0,00558595 62,0365205C

R

POT*R

0.0C594622 61.91006497 0.00632972 61.77fi94612 C808673795 61.63376965 0.0C717251 61.48312887 0.0C763509 61.3236Q%f16 C,CC812752 6h15476647 0.0¢865170 60.97617028 0.00920968 60.78736052 0.00980366 6 0 . 5 8 7 8 6 8 7 2 0,01043596 60.37721347 0.01110900 60°15689995 0.01182547 59.92061959 C.01258814 59.67324981 0,01340001 59.41285410 0.01426423 59.13868266 0.01518420 58.8501739C C,016163~9 58.54675720 0.017~0595 58.22785726 0.01831564 57~8929003~ 0,019~9690 57,54132251 C,02075436 57,1 7257969 C.02209288 56.7861583~ 0.02351775 56.38158563 0,C2503451 55,95843512 0.0266~910 55.51o32652 C.028~6782 55,05491409 C.02019738 54.57386450 0,0321~495 54.07282443 C,03~21812 53.55138653 0,03642500 53.00906291 C,03~77421 52.~4527719 C,C4127493 51,85938086 0.04393693 51.25069093 C,04677062 50,61854252 C=0k978707 49,96233972 0.08299806 ~g.28159971 0.0~64161~ 48.57597446 0.0E005~67 47,84525788 0.06392786 47.08937118 C.08805085 46.30834360 0,072~3976 45.5022921C C.07711172 44,671~1641 C,C8208500 ~3.816~3527 0.C8737903 42.93662083 0,0~01449 ~2.0339163~ 0,09901341 ~I.I09C08~7 C.10~39922 40.16338549 C.I]219689 39,19886~A2 C.11943297 38,2173932P C.12713573 37.22076117

69

R POT*R R 0.13533528 36.21037314 3,08021685 0.t4406366 35.18723937 3.27887377 0.15335497 34.15220053 3.49034296 0.16324551 35.10628760 3.71545074 0.17377394 32.05093519 3.95507672 0.18498140 30.98803416 4.21015726 0.19691168 29,9!971921 4,48168907 0.20961139 28.84802717 42.52108200 0.22313016 27.77659634 0.23752082 26,700~3809 0.25283960 25.62611652 0.26914635 24.55214376 0.28650480 23.47979781 0.30&98277 22.41182968 0.32465247 21.35255016 0,34559075 20.30674936 0,36787944 19.27752373 0,39160563 18°26514023 0.41686202 17.26786803 0.44374731 16.28/~4778 0,47236655 15.31583604 0.50283158 14.36547635 0.53526143 13.43860686 0.56978282 12o54088318 0.60653066 11,67748828 0,64564853 10.85231161 0.6872892~ I~,06787993 0,7316156~ 9.~2556263 0.77880078 8,62599633 0,82902912 7o96961621 0.88249690 7.35664140 0 , 9 3 9 4 1 3 0 6 6.78696488 1,0000000n 6,25951331 ].06A49446 5.77206268 I.I~3148~5 5.32139916 1,20623025 4.90394O29 1,28A02542 4°5~64101! i.~6683794 4,15608583 1.45499141 3.82089650 I,5~83030 3.509156~1 ],64~72~2~ 3.2]947472 ~,75505~66 2,95060694 1.86824596 2,70152138 ~.9887~747 2,47147872 2,]1700002 2.26012674 2,2535~479 2,0675015] 2.39887=29 ~,8938~161 2,55358946 1.7392277~ 2.71~28133 1.60313515 2.893~59~ 1.48412715

PDT~R 1.37992206 1,28775308 1,20491157 1.12910275 1,05866625 1o00925052 l.O000000O 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

IERBIC~ NUCLEAR CHARGE= 65,0

SHELL {ISI/2I (2Sl/2} (2Pll2| (2P3/2)

G 2 2 2 4

I3Sl12)

2

(3P1/2) 2 |3P3/2) 4 (3D3/2) 4 (305/2) 6 (4S1/2! 2 (4P1/2)

(4P3/2) (403/2) (405/2) (5S1/2) (5P1/2) (5P3/2) (4F5/2) (4F7/21 (6S1/2) IOTAL

2 4 4 6 2 2 4 6 3 2

65

R 0,00001148 0,00001222

0.00001301 0.00001385 0,00001474 0.00001569 0.00001670 0.0C001778 0. C0001893

0eC0002015 0. C0002145 0.00002283 0.00002430 0.00002587 C. C0002754 0.00002931 0.00003120 0,00003322 0,00003536 0.00003764 0.00004007 0,00004265 0.00004540 0, CCC04833 0.00005144 0.00005476 0.00005829 0.00006205 0.00006606 0.00007032 0.00007485 0,000G7968 0.00008482 0.00009029 0.00009611 0. CCC10231 0,00010891 0.00011593 0.00012341 0.CC013137 0.00013984 0.000148E6 0,00015E46 0,00016868 0,00017956 0.00C1911~ 0.00C20347 0. CCC21659 0. CCC23056 0.00024543

RADI~S= 5.9102 FERMI SURFACE THICKNESS=O,5666 FERMI

E~ERGY E |GENV ALUES RYCEERGS E L E C T R C NVOLTS 3, E21722800 03 5 , 1 9 9 5 6 8 5 3 0 04 6,359986090 02 8 , 6 5 2 9 5 1 8 8 0 03 6,C55576360 02 8 . 2 3 8 7 9 3 3 1 0 03 5.501298840 02 7 . 4 8 4 6 8 2 1 2 0 03 1 . 4 1 7 5 8 7 6 8 0 02 1 , 9 2 8 6 7 0 5 7 0 03 1.283250400 02 1,745900670 03 1 . 1 6 8 2 2 7 8 8 0 02 1,589409030 03 9 , 3 4 5 1 2 7 3 2 0 01 1.271432610 03 9.092290~40O1 1 , 2 3 7 0 3 3 3 9 0 03 2, E34860860 01 3 . 8 5 6 9 1 3 2 4 0 02 2 . 3 0 3 0 6 3 2 4 0 C1 3,13338E620 02 2 , 0 4 5 7 6 7 4 4 0 01 2,78332798E C2 1 . 1 6 2 4 7 4 5 4 0 01 1,581581490 02 1 . 1 1 5 5 | 8 0 5 0 01 1 , 5 1 7 6 9 5 7 7 0 02 3 . 7 5 8 3 7 3 0 4 0 O0 5 , 1 1 3 3 7 9 2 7 0 C1 2 . 3 0 1 1 9 6 8 1 0 O0 3 . 1 3 0 8 4 7 2 9 0 01 1,961201430 00 2 . 6 6 8 2 7 3 3 8 0 Ol 6,366714500-01 8,662106080 O0 5,~31472C7~-01 7 . 7 9 7 8 3 9 6 9 0 O0 3.747315770-01 5.09833553~ CO 2.33~399~40 04

FCTtB 9°42910604 10.03264633 10.67416613 11.35591990 12.08026735 12.84967182 13.6666~705 14,53400158 15.45433028 16=43050239 17.46539519 18.56192214 19.72300453 20,95153479 22.25032993 23.62207266 25.06923772 26.59400007 28.19812104 29.88280793 31.64854131 33.49486346 35.42012012 37.42114625 39.49288550 4h62793176 43,81598118 46,04318494 48,29139979 50,53735041 52.75175647 54.89856155 56,93457340 58.81015430 60.472152~3 61o87064043 62.97104542 63.76839050 64.29500111 64.61154992 64.78565644 64.87366847 64,91425257 64.93060365 64.93532749 64.93474462 64.93179784 64,92775734 6~°92312561 E4,91807831

RACIAL EXPECTATION VALUES (BCHRUNITS) II(R*RtR) fIR R R*R R*R*R*R 0,0 73.14997 0.0214866.303390-04 1.05862~-06 C.O 17.52045 C.090740 9.781230-03 1.65806D-04 C.O 17.51381 0.0756297.07419D-03 1.0!8580-0A 1.05339D 04 15,40~02 C,082571 8 . 2 9 8 6 3 0 - 0 3 1 . 3 5 0 9 5 0 - 0 4 C,O 6.40716 0.237977 6°484920-02 6.35916D-03 0.0 6.32985 0°227373 6 , 0 1 4 5 9 0 - 0 2 5 . 7 3 2 2 2 D - 0 3 2 . 2 6 1 7 8 0 03 5,79154 0,240537 6,709530-02 7,078640-03 3.832~80 02 5 . 6 7 7 4 3 0.212581 5.317330-02 5.044300-03 3 , 3 q 0 5 3 0 02 5,54370 C,216685 5.511060-02 5 ° 3 8 5 6 0 0 - 0 3 0.0 2,68070 0,5385083 . 2 7 5 8 6 0 - 0 1 1 . 5 6 2 3 3 0 - 0 1 0.0 2.57656 0 , 5 4 8 8 5 7 3.430710-01 1.762580-01 5,064870 02 2,39171 C.578930 3.81431D-01 2.!79250-01 1.309090 Cl 2.17545 0,611338 4,339600-01 3,072220-01 6,3E7150 Ol 2.12955 0,6220124.491250101 3.292770-01 0.0 1,01870 1.310182 1 , 9 3 3 0 7 0 O0 5 . 5 7 4 6 5 0 O0 0,0 0.89677 1 . 4 7 2 1 8 6 2 . 4 6 5 2 0 0 00 9 ° 5 3 0 1 4 0 00 6 , 5 6 6 5 8 0 C1 0,83037 1 , 5 7 3 4 0 6 2.819090 00 1.256070 01 g.156270 O0 1.57970 0.840616 9.43388~-01 2,801390 O0 E.78600D O0 1.55746 0 , 8 5 5 8 4 2 9 , 8 3 8 7 3 ~ - 0 1 3 ° I ~ 6 6 6 0 O0 0.~ 0°29892 4 . 2 5 3 3 0 8 2.09049B 01 7 , 3 5 4 5 8 0 02

3,18010274C 05

~ POT*R 0 ~0026126 64,q1266203 0,00027811 64.906E7578 0,00029604 64.900701E1 0,00031514 64,89411617 0,00033546 64.88709193 0,00035710 64.87960C06 0,00038013 64,87160947 0.00040465 64.863087~2 0.000#3074 64,85399736 0.00045852 64,84430276 0.00048810 E4,83396300 0.00051957 64,82293519 C,00055308 64,811173~6 0,00058876 64.7~862933 0,00062673 64.78525048 0.00066715 64.77098154 0,00071017 64.75576337 0,00075598 64.73953294 0,00080473 64.72222306 0,00085663 64,70376214 C.0009 1188 64.684C7588 0,00097069 64,6E307704 0.00103330 64,64068506 C.00109994 64.61680580 0.00117088 64.59134118 0,00124639 64.56~186E4 C,00132678 64,53523176 0.00141235 64,504357~4 0.00150344 64.471~3992 C,00160040 64,436344~e 0.00170362 64.3qB93017 0,00181349 64.35904692 0.00193045 E4,316~3561 0.00205496 64,27!22766 0,00218749 64,22294462 0.00232857 64.17149771 0,00247875 64,1166E745 0.00263862 64.05630329 0°00280879 ~3,99612316 0,00298995 63,92991320 0.00318278 63,85942739 C,00338805 63.78440728 0.00360656 63,70458173 0.00383917 63.61966673 0,00408677 63,52936524 C.0043"5035 63.43336707 0.00463092 63,331348~6 C.00492959 63.22297406 0,00524752 63.10789299 0,00558595 ~2.gE5742~3

R

POT*R

0.0C5g4622 0o00~32972 0.00673795 0,CC717251 0,00763509 0.00812752 C,00865170 C,00920968 0,00980366 0.01043594 C.01110900 0.01182547 0,C1258814 0,01340001 C.01426423 0,01518420 C.01616349 C.01720595 0.01831564 C=01~49690 0.02075434 0.02209288 0,02351775 0,02503451 C,02664910 0.02836782 0.03019738 0.02214495 C,03421B12 0,03642500 C.03877421 0,04127493 0,043~3693 0.0~677062 0.04978707 C.052S9806 0.05641614 0.0E005467 0.0(392786 0,06805085 0.0~243976 0.07711172 0.C8208500 0.0E737905 0.C9301449 C,09901341 0,10539922 0,11219689 C,119~3297 0,I~713573

62.85614823 62,71872048 62,57305860 62,%1874901 62.25536563 62.08246995 61.89961088 61.70632461 61.50213427 51.28654955 61.05906628 60,81916610 60,56631617 60,29996949 60.01956563 59.72453263 59,41429014 59,08825423 58.74584427 58°3864q158 58,00964986 57°61480561 57.20148736 56,76926967 56,31776982 55,84663285 55,35550633 54.84400650 54°31168586 53.75801!31 53,18236335 52,58405943 51.96259637 51,31670426 50.6463@465 49.95099973 49°23018793 48,48376545 47.71165836 46,91389246 46.09057797 45.2~191152 44,36821546 43,47000074 42.54806983 41,60358989 40,63812091 39.65350125 38,651~1239 37.63409591

?0

R POI"*R R 0,13533528 36,60217145 3.08021685 0,14406366 35,55672921 3.27887377 0,15335477 34.49858516 3,49034296 0,16324551 33,42884214 3.71545074 0,17377394 32°34904406 3~95507672 0,18498140 31.26115319 4,21015726 0,19691168 30.16729347 4.48168907 0.20961139 29°06939310 42.52108200 0,22313016 27.96893092 0.23752082 26.86678573 0*25283960 25°76353011 0,26914635 24.65992816 0.28650480 23,55776266 0.3049fl277 22,46038584 0.32465247 21,37239990 0.34559075 20.29821348 0.36787944 1%24001130 0.39160563 18o19739613 0.41686202 17,16887923 0.4437&73I 16.15424669 0.47236655 15,15578579 0.50283158 14,17807821 0,53526143 13o22710394 0.5697~282 12.30887544 0,60653066 11°4286340~ 0,64564853 10°59017393 0,68728928 9°79585167 0,73161563 9.04686872 0.77880078 8.34365606 0,829029t2 7°68637670 0.88249690 7°07485796 0 . 9 3 9 4 1 3 0 6 6.50852307 1,00000000 5°98589519 1.06449446 5,50454739 1.13314845 5.06130570 1.20623025 4°65276089 I,28402542 4.27578199 i.36683794 3.92765954 1=45499141 3,60615591 i.54883030 3,30926777 1o64872!27 3.035!5841 I.75505466 2.78205189 !.86824596 2.5483322~ !,98873747 2,33266707 2°I1700002 2.13418546 2.25353479 Io95259268 2,39887529 I,78814442 2,55358946 t,64137821 2,71828!83 1.5!261122 2 , 8 9 3 5 9 5 9 4 !°40134522

POT~R 1,30593974 !,22375440 1,15175452 1,08711324 1.02950229 1.00131001 1o00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

DYSPRCSIU~ NUCLEAR CHARGE= 6 6 . 0 SHELL (1S1/2) 12S1/2) (2P1/21 12P3/2) 13S1/2) 13P1/21 (3P3/2) (3D3/2) (305/2) (4S1/2) (4P1/2| (4P3/2) (~D3/2) 1605/2) (5S1/2) (5P1/2) (5P3/2) (6F5/2) 16F7/2) (6S1/2) TOTAL

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 6 4 2

66

R

0,00001222 0.00001301 0,00001385 0,00001474 0,00001569 0,00001670 0.00001778 0,00801893 0.~C002015 0,00002145 0,00002283 0,00002630 0,00002587 0.00002754 0.00002931 0.00003120 0.CC003322 0,C0003536 0.00003764 0.COC060C7 0. C0004265 0 . C0004540 0.00006833 0.C0005164 0.00005676 0.00005829 0.00006205 0.00006606 0.00C07032 0,.00007485 0.C0007968 0.00008482 0,0~009029 0oC0009611 0.00010231 0,00010891 0.00011593 0.00012341 0,00013137 0.00013984 0,00014886 0.000158~6 0,00016868 0.00017956 O.OCCIglI4 0.c0020347 0.COC21659 0.00023056 0.00024563 0.00026126

RADIUS= 4 , 3 0 5 5

FERNI SURFACE T~ICKNESS=0.5666 FERMI

ENERGY EIGEMVALUES RY£~ERG5 ELECTRON VOLTS 3 . 9 5 6 2 8 8 8 6 D 03 5 , 3 7 9 9 2 8 6 2 0 O~ 6.608x67294~ 02 8.992658320 03 6,297769~00 02 8.568304060 03 5 , 7 0 3 ? 4 5 5 2 0 02 7 . 7 6 0 1 1 6 8 9 0 03 1,47821778~ 02 2.011159640 03 1 . 3 6 0 2 0 9 1 6 0 02 1.82339475C C3 1 . 2 1 6 2 2 1 8 8 0 02 1.654706360 03 9.76802606~ 01 I,328968980 03 9.695305760 01 h 2 9 1 8 6 4 8 3 0 03 2 . 5 5 1 4 9 0 3 9 0 01 4,015591210 02 2.401596010 01 3.267~43~20 02 2.123266010 01 2.888764390 02 1.210291570 Ol 1.64663799~ 02 1.159388880 01 1.57738~350 02 3.86~766190 O0 5.263572460 01 2.361162700 O0 3.212432680 O1 1 . 9 9 7 4 8 4 6 9 0 O0 2 , 7 1 7 6 3 7 8 4 0 01 6.537767160-01 8,894828360 O0 5,83061379~-01 7,93272~980 CO 3.792600650-01 5,159946960 C0

2 . 4 2 7 1 ~ 5 5 2 0 04

FCT~R

23,3214462~. 14,16709178 15o06449082 16,01680733 17,02566515 18,09512776 29.22767163 20,42615103 2[,69335596 23,031954.91 24,44462659 25.93297360 27,49941588 29.14505962 30.87053683 32.67560985 34.55893666 36,51777658 38,56766139 40.66198999 42.79154917 44.983984~5 47.20320869 49.42878406 51.63536002 53.79228941 55.86367379 57o80922689 59.58650388 ~1,15506087 62,48267809 63.55256552 64.36876638 66.95637191 65.35548074 65.61161188 65,76713455 65.85638962 65,904~8708 65.92035798 65,9386~525 69.94172106 65.94106458 ~5.93847998 65.93493292 65.93081410 65.92629138 65.92142082 65.91621027 65.91064784

RADIAL EXPECTATION VALUES (8CHRUNITS) IlIR*R*RI 118 R R*R R*R*R*R C.O 74,62732 0,021096 6.081170-04 9.871170-07 0,0 17.90821 0.089007 9.416760-03 1. 53712D-04 0.0 17.89915 0°074120 6,798630-03 9 . 4 1 9 2 1 0 - ' 0 5 1 , 1 0 9 7 7 0 04 1 5 , 6 6 6 0 8 0,081171 8.01 9380-03 1 . 2 6 1 3 1 0 - 0 6 0.0 6.55540 0.233165 6.226160-02 5.8610~D-03 0.0 6.477~3 0 . 2 2 2 5 9 8 5,765660-02 5.266950-03 2,39942D 03 5.~0792 0,235924 6.~55050-02 6,569240-03 4,078930 02 5.79561 0.208199 5.098960-02 4,6~3750-03 3.59346~ 02 5.65465 0.212348 5.290780-02 4°957490-03 C.C 2,74389 0.527094 3.138820-01 1.434540-01 C.O 2.63913 C.53670~ 9.280930-01 1.612320-01 5.390760 02 2.44266 0.567209 3.661860-01 2.008970-0~ 7.825730 01 2.22604 0.597591 4.147190-01 2.806860-01 6.78311~ Ol 2,17732 0,608414 4°297590-01 3,016220-01 C.O L.03672 1.285493 1,861360 O0 5.17620~ O0 C,O 0.91408 1,444733 2,375160 O0 8.86723C O0 6 . 9 0 1 0 3 0 O1 0.64355 1 . 5 4 8 5 8 2 2 , 7 3 2 2 9 0 O0 1 . 1 8 3 2 7 0 01 g.960~40 OC 1,62622 0.816413 8.904920-01 2.511520 00 9o540040 O0 1,60218 0,832048 9.311120-01 2,844390 O0 0.0 0.50259 4,202543 2,0A2500 01 7.04292D 02

3 , 3 0 2 2 3 1 5 0 0 C5

R

POT*R

0,00027811 65,90471354 0.00029604 65,89838361 0,00031514 65,89163204 0,0003}546 65,88443082 0,00035710 65,87675009 0,00038013 65,86855794 0,00060665 65.85<)82036 0,00063074 65,85090106 0.00045852 85°84056134 0,00048810 65,829959~2 0,00051957 65,81865278 0,00055308 65.806592~8 0,00058876 65,79373046 0.00062673 65.78001186 0*00066715 65,76538022 0.00071017 65.749774q3 0.00075598 65.73323131 0,00080673 65.71538045 0,00085663 65.6~6448~2 0.00091188 65~67625848 0.00097069 65.65472581 0.00103330 65.63176218 0,00109994 65,60727311 0"00117088 65,58115807 0,00124639 65.5~331011 0,00132678 65.~23E1547 0.00141235 65.49195324 0 "00150344 65.45819494 C,00160040 65o42220411 0..00170362 65,38383593 0,00181349 65.3~253680 0.00193045 65.29934389 0.00205496 65.25288~73 0,00218749 65.20337660 0,00232857 65.]50~2712 0"00247875 65.09~3179 0*00263862 65,02457570 0 *00280879 64.97083207 0,00298995 64,902~6213 0.00318278 64.830714£3 0.00338805 64,7~3826~4 0*00360656 66.67202083 0.00383917 64.585C0825 0.00~38677 64.4924861~ 0.00635035 64,39~138~2 0.00463092 64,28~63703 C.00492~59 64.178(3843 0*00526752 64.0~078740 0,00558595 83°93571521 0.00594622 63.80304010

R

POT*R

0,00632972 65,66236744 0,00673795 63,51328q81 0,00717251 63,35538712 C,C0763509 63,18822662 0,00812752 63,01136286 0,00865170 62.82633755 0.00920968 62.62667934 0,00980366 62,41790363 C.01043594 62.19751116 0,01110900 61,96498961 0,01182547 61,71981118 C,012~8814 61,66143357 C,01340001 61,18930000 C.01426423 60,90284043 C.01518420 60,6016736C 0.01616349 60.2846107! 0.01720595 59.95166078 0,0]831564 59,60203797 C.019~9690 5 9 . 2 3 5 1 7 0 8 4 C.02075434 58.85051270 0.02209288 58.4475520~ C.02351775 58.02582006 0.02503451 57.58489322 0.02664910 57.12438604 C.C2836782 56,64393363 C.03019738 56.14316287 C.0321~495 55°62165879 0.03421812 55.07893403 0.03642500 54.5144130C 0,03877421 53,9274382~ 0.04127493 53.31729974 0.04393693 52.68328255 0.04677062 52.02471820 C,0~978707 51°34103324 0.05299806 50.63177827 0.056~1614 4%89664288 0,06005467 49,13544699 0,06392786 48.34812483 0,CE805085 47.53470308 0,07243976 46,69528997 Co07711172 45,83009067 0,08208500 44.93944680 0,08737903 44,02392517 C,0~3014~9 43.08~40058 C.09901341 42.12213748 0.IC539922 41.13876317 0.11219689 40.136126~0 0.119~3297 39.11602795 ~.1~713573 38.07994962 C.13533528 37.0289658t

7]

R R POT*R 3,27887377 0°14406366 35° 96386848 3,&9034296 0,15335497 34,88551664 3,71545074 0,1632~551 33.7o510146 0,17577394 32.69429618 3,95507672 4.21015726 0.184981&0 31.58512022 0,19691168 30.46965634 4.48168907 0.20961139 29.36972203 35,251215]2 0,22313016 28o22660751 0,23752082 27,101!3467 0,25283960 25,97391024 0,26914635 24.84607104 0,28650480 23.71996651 0,30498277 22,59950161 0.32465247 21.68966136 0.34559075 20,39355641 0.36787944 19.313!8400 0.39160563 18.2474~698 0,41686202 17,19538900 0.44374731 16o15790513 0.47236655 15.13845203 0.50283158 16,16256959 0.53526143 13.17652654 0.56978282 12.24649055 0.60653066 I1.35734995 0.6456~853 10,51253668 0.68728928 9.71401187 0.73161563 8.96262559 0.77880078 8.25863061 0.82902912 7.60190223 0,88249690 6.99205600 0.93942306 6,42809147 1 , 0 0 0 0 0 0 0 0 5,90816987 1.06449646 5.42955864 1.!33148~5 4.~896248 1.20623025 4.5830~984 1°28402542 4.20877719 1.36683794 3.86356953 1.45499141 3.5~518805 1.54883030 3°25161920 1,64872127 2.98094137 1,75505466 2,73131856 1.86824596 2.50110147 I°98873747 2°28896408 2.11700002 2,09409412 2.25353479 1.91625484 2.39887529 1.75573269 2.5535P946 !,6~299897 2.71828283 1.~8819155 2°8~359594 1.38055346 3.08021695 1,28819~94

POT*R 1.20836784 1,13805909 1,07457416 1.02078682 1.00007481 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

HOLR]O~ NUCLEAR CHARGE= 6 7 , 0 SHELL (1Sl!2) (2Sll2| 12Pl12) (2P342) (3S1/2) [3P1/2) (3P3/2) (303/2) (31)5/2) (6S1/2) {6PI/2) (4P3/2) (4D3/21 (605/2| (5S1/2) (5P1/2) (5P3/2) (61=5/21 (4F7/2) |6S1/2! TOTAL

2 2 2 4 2 2 6 4 6 2 2 6 4 6 2 2 4 6 5 2 67

R 0,00001222 0.00001301 0,00001385 O. 00001414 0.00001569 0,00001670 0,00001778 0,00001893 0.00002015 0.000021~5 0.00002283 0.00002630 0.00002587 0,00002756 0,00002931 0.00003120 0.00003322 0,00003536 0,00003766 0, CC006007 0,00006265 0.00004540 0,00006833 0.00005166 0.:00005616 0.00005829 0.00006205 0,00006606 0.00007032 0°00007685 0,00007968 0.00008482 0,0¢009029 0.00CC9611 0.00010231 0.00010891 0.000115~3 0,00012361 0,00013137 0.00013584 0.00016886 0.00015846 0,00016868 0.00017958 ~00019114 0,00020347 0.00021858 0,00023056 0.00024563 0.00026126

R~OIUS= 5 . 9 8 7 9

FERMI SURFACE THICKNESS=O.5666 FERMI

ENERGY E|GENVALUES RYOEERGS ELECTRO~ VOLTS 6.093819190 03 5, 569763820 C6 6, STggQO76D 02 9 . 3 6 0 3 1 1 3 8 E C3 6 , 5 6 2 7 9 " 1 6 0 02 8.92887872C 03 5 , ~ 2 5 0 2 3 1 5 0 02 8 , 0 6 1 1 7 1 7 5 0 C3 1 , 5 ~ 5 6 0 6 5 3 0 02 2,1028~/+050 C3 1 , ~ 0 6 3 5 3 5 3 0 02 1 , 9 1 0 6 6 5 1 1 0 03 1,2703~4860 02 1,728301~70 C3 1,025332970 02 1.396~88260 C3 9 , 9 5 7 9 2 8 5 6 8 01 1.356806050 C3 3 . 0 9 0 5 4 7 8 9 0 01 6 , 2 0 5 3 2 7 3 3 0 02 2 , 5 2 2 7 6 1 6 2 0 O1 3,6322S2590 02 2.22089658D 01 3 . 0 2 1 5 9 3 7 1 0 02 1,275867230 01 1 , 7 3 5 8 5 8 6 4 0 02 1 . 2 2 0 4 2 6 0 6 0 01 1 . 6 6 0 4 2 6 2 5 0 02 6,05996206D 00 5.523700180Ol 2.493379340 O0 3.392317390 01 2 , 0 9 9 8 7 T 0 2 0 O0 2 , 8 5 6 9 6 5 6 8 0 O1 7,833292610-01 1.065742~30 O1 7,032148~30-01 9.567468~10 O0 3°g~5363790-01 5,43578~080 O0 2,5~2355920 06

FCT~R 10.22231563 10,87610489 11.57092732 12,30919547 13,09342958 13,92625430 14,81039364 15,76866199 16,74395447 IT.?S922913 18.91768666 20.1017~226 21.3~4989S6 22.68015648 26,08004350 25,55725683 27,11110581 28,75251076 30.67386608 32.27876918 36,16702887 36,13718911 38,18632700 60.30965236 62.50005107 66,74753778 67,03860686 69,35567575 51.67522956 53,96890825 56°20065309 58.32718323 60.2~817898 62,05867681 63.55520102 66.76728722 65,62281632 66.20859221 66.56463688 66,76164569 66.86190338 66.90863216 66.92763695 86,93323110 66.93300?'% 66,93011878 66,92601377 66,92126678 66,91607997 66,91050852

RADIAL EXPECTATION VALUES (BOHRUNITS# II(R~R~R) I/R R R~R R~R~R~R C°O 76°12960 0 , 0 2 0 7 1 1 5o865~0[~-04 9 , 1 9 9 6 2 0 - 0 7 C,O 18,31370 0.087264 9.053390-03 1,622220-06 0,0 18.30766 0.072586 6,523980"03 8,684000-05 1 , 1 7 1 0 6 0 06 15,965~7 0,079765 7°73976~-03 1,17455~-04 C,C 6,71621 0 , 2 2 8 2 6 1 5 ° 9 6 6 8 8 0 - 0 2 5,382250--.03 £.0 6.63812 0.217665 5,51406~-02 6,816620-03 2,552740 03 6,03370 0,231161 6.196630-02 6.032510-03 4.35726C 02 5,92392 0.2036264 . 8 7 5 8 5 C - 0 2 6.232150--03 3 . 8 2 1 6 2 0 02 5.77502 0.207820 5.065610-02 4.537790-03 C,0 2,81~15 0.515391 3.001050-01 1°31109C-01 C,0 2.70655 C,524109 3 . 1 2 8 8 5 0 - 0 1 1 , 4 6 5 9 2 0 - 0 1 ~.753220 02 2.69785 0,556938 3,505139-01 1.8~0270-01 8 , 4 1 6 6 3 0 01 2.28183 0 . 5 8 2 9 6 1 3 . 9 4 6 3 0 0 - 0 1 2.560098"-01 7 . 2 5 5 5 3 0 C1 2.23013 0.593882 6°094360-01 2.73627~-01 C,0 1.06262 1.257363 1,780630 00 6.735630 00 C,0 0.93636 1,6106692.264010 00 8.0~9290 00 7 , 3 4 2 5 5 0 01 0,86175 1 . 5 1 5 3 9 8 2 , 6 1 5 8 6 0 00 1 , 0 8 3 5 1 0 O1 1,10030C C1 1,68685 0°782856 8 . 1 2 7 7 5 0 - 0 t 2 , 0 1 6 2 5 0 O0 1.052530 01 1,6615~ 0°7977578,690280-01 2 , 2 6 6 7 t 0 O0 C,0 0,31425 4.~48715 1.893980 01 6.04565C 02

3 , 6 3 1 7 6 0 9 0 0 05

R POT~R 0.00027811 66,90455382 0.00029604 66,89819767 0,00031516 66,891~1537 0.00033546 66,88617939 0.00035710 66,87665936 0.00038013 66.86822300 0.00040665 66.889635~E 0.00065076 66.8~006117 C,00065852 66,84005970 0,000688!0 66.82938963 0.00051957 66,81800632 0,00055308 66,80586216 0,00058876 66,?9290636 0.000626?3 66.719C8676 0,00066715 ~6,76633962 0,00071017 66,76860933 0,00075598 66.73182826 C.00080673 66,71392635 0.00085663 66.69482906 0.00091188 66.61445683 0.00097069 66,6~272500 0,00103330 66.62956334 0,00109994 66.604815?7 0,00117088 66,57846003 0.00126639 66,55030728 0 .00132678 66,52030177 0.00141235 66.48830039 C.00150366 66.65617235 0.00160040 66,61777866 0.00170362 66.37897182 0,00181349 66.32759532 0,00193065 66.29368323 C.00205696 66.24665975 0,00218769 66,1~633881 0,00232857 66.1~292361 0.00267875 66,08800622 0 .00263862 66.0253671? 0.00280879 6 5 . ~ 6 0 7 7 5 0 7 0,00298995 (5.88198626 0,00318278 65,818~6446 0m00338805 6 5 . 7 6 0 7 8 0 ~ 8 0.00360656 85.687811~9 0,00383917 65°569~6328 0,00608677 65,47566516 0.00435035 65.37585~88 0.00463092 65,28977533 0°00692959 85,15707677 0.00526752 65,03739801 0.00558595 86.91035240 0°00596622 66.77555770

R POT*R C.0G632972 66,63260621 C,00673795 64,68107982 C.CC717251 66.32056702 0,007~3509 66.15056296 0.00812752 63,97066923 0.0C6651T0 63,78039390 0.CC920968 63,5792510? C,00980~66 63.36674067 0.01063596 63.16234808 0.01110900 62,90556383 0,01182567 62,65578351 0,012~8814 62,39250806 0.01340001 62,1151'155 C.01626423 61.82310810 0.01518420 61.51580685 C,01618349 61.19263678 0.01720595 60.85300831 Go01831566 6 0 . 4 9 6 3 3 5 0 0 Q,01969690 60.12205603 Qo02075434 5 9 . 7 2 9 6 3 5 2 6 0.02209288 59,31859156 0.02351775 56.88868478 0.02~03651 58,43892499 C,026~6910 57,9695581~ 0.02836782 57.68004237 C,03019738 56.97001276 0,03216495 56.43904376 0,03421812 55.88661799 0,03642500 55,31211376 C.03877621 5~.71681769 0.0~127693 56,09395952 0.04393693 53.66876695 0.06677062 52,77851704 C,04~78707 52.08258557 0,0~299806 51.36067396 0,05~41614 50,6118222~ 0,06005607 49,63040051 0,C8392786 69,03409826 C.C6805085 68.20489526 0,07263976 67.3688921! C,07711172 66°46631227 0.C82C8500 15,55757639 C,08737903 64,62338966 0.08301469 63.66686423 0.09901341 62.68365288 C.10539922 61o68107512 C,11219689 ~0.65969865 C,119~297 39,62111768 C,1~71~573 38.56666668 C,I~533528 37.49718939

72

R POT*R R 0,14406366 36,41326235 3.27887377 3.49034296 0.15335497 35.31556957 0.16326551 34.20516665 3°71545076 0,17377396 33.08358251 3,95507672 0,18498160 31.95265156 4,21015726 0.19691168 30,81621330 4,68168907 0.20961139 29.66984466 35,25121511 0.22313016 28.52066510 0.23?52082 27,36756596 0.25283960 26.21151425 0.26914635 25,05655178 0,28650680 23.90018315 0.30698277 2 2 . 7 5 3 3 8 4 9 9 0.32665267 21.61931092 0.34559075 20,50116906 0.367879~4 19.39933397 0,39160563 ~8.31240323 0.61686202 17.23967186 0,66374731 16.18276690 0.67236655 15.16587585 0,50283158 16.13698660 0,53526163 13.15653309 0.56978282 12.21666127 0,6065~066 11o3t937257 0,66564853 10.66838~68 0.68728928 9.66529252 0.73161563 8.91089837 0.778800?8 8.20556627 0,82902912 7.5~917874 0.88269690 6.9~134439 0,93961306 6,38076581 1.00000000 5.86517329 1.064696~6 5.39139563 1.133!6845 6°95578600 1.2~623~2~ 6,55677693 1,28602562 6.18515659 Io36683794 3,84419195 I,~5699!41 3.52950669 t.56~83030 3.23895615 1.66872127 2,97055886 1,75~05~66 2.72252339 k.86824596 2.&9337237 1.98873747 2.28208977 2.11700002 2°088~8109 2.2535?679 1.91215916 2°3988?529 1,75635931 ~o55358946 1o61545129 2,71828183 1,69530688 2.89359596 1,392596~9 3.08021685 1.30678465

POT~R 1.22862306 1.16085577 1o09877117 1.04058866 1.00451288 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ERBIU~ NUCLEAR CHARGE= 6 8 , 0 SHELL (lS1/2 ! I2S1/2) (2P1/2) (2P3/21 I38112) (3P1/2) (3P3/2I I30312) (3D5/21 I4S1/2) (4P1/2) (4P3/2) (4D3/2) I405/2 ) I58142) (5P1/2) (tiP3/2) (X.~F5 t21 I'W:712) 1681/2) TOTAL

¢ 2 2 2 6 2 2 4 6 2 2 4 4 6 2 2 4 6 6 2 68

R 0°00001222 0°00001301 0. CC001385 0,00001474 0.00001569 0.00001670 0,00001778 0,CCCC1893 0,00002015 0,00002145 0,00002283 0,00002430 0.00002587 0,0000275~ 0,00002931 0,00003120 0,00003322 0°00003536 0°00003764 0,00C040~7 0,000042E5 0o00004540 0, CCCC4833 0.00005144 0,00005476 0.00005829 0,00006205 0,00006606 0,00007032 0.000074~5 0.00007968 0,00008482 0,000C9029 0.00009611 0,00C10231 0,CC018891 0.00011593 0,CC012341 0.00013137 0, C0013984 0.0001488~ 0o00015846 0.00616868 0.~CC17956 0,00019114 0, CCC20347 0.00021659 0,00023056 0.C0024543 0.00026126

RACIUS= 6 , 0 0 0 6

FERMI SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGEMVALUES BYEEERGS ELECTRCN VOLTS 6.23169107D 03 5 . 7 5 7 3 4 2 6 5 0 04 T. 1416540~D 02 9 . 7 1 6 4 3 4 5 8 0 03 6 . 8 1 7 3 1 8 0 5 0 02 9 . 2 7 5 1 6 5 7 2 C C3 6.135051030 02 8.345920980 03 1.509179450 02 2,18933692C 03 I°464265148 02 1.992176650 03 Io320107540 02 I,796045920 03 1,068345730 02 1.45487695003 1.037573298 02 1,411649590 03 3 , 2 1 2 6 8 6 6 2 0 01 4°3709~3~ 02 2 . 6 2 5 0 1 6 8 5 0 01 3 . 5 7 2 7 7 4 7 0 0 02 2 . 3 0 0 3 7 6 9 7 0 01 3 . 1 2 9 7 3 1 8 8 0 02 1 . 3 2 4 8 6 0 7 5 0 01 1 . 8 0 2 5 1 2 8 0 0 C2 1 , 2 6 4 9 8 5 2 0 0 O1 1 . 7 2 1 0 5 0 3 2 0 02 4 . 1 7 4 2 4 6 4 4 0 O0 5 . 6 7 9 1 f l 7 5 2 0 Cl 2.555588770 O0 3.47695~190 Ol 2,135726970 O0 2,905720610 Ol 7.853993690-01 1.082164700 C1 7.069861200-01 9o518758260 00 4.041513290-01 5.498600070 00

2.616512860

FET$E 10.35525934 11.01757454 11.72146257 12.46936898 13.26384842 14.10756171 15,00327055 15,95382947 16,96217423 18,03130§87 19,1~426929 20,36412530 21.53391439 22,97661058 24°39506306 25,89192290 27,46955169 29,12990813 30.87440795 32~70375/46 36,61771217 36.61487832 38,69233817 40,84529819 43,06662217 45,34627866 47,67068530 50,02.194371 52,37697275 54,70658084 55,~7459130 59,13728832 61,14375595 62,93821129 64.46608957 65.68557305 66,583213?3 67.185C7958 87,5~134574 67,75458139 67,85798727 67.90600901 67,92964655 67,93165321 67.93145684 67,92850866 67.92430943 67.91~46990 67.91413878 67,90843316

04

RADIAL EXPECTATION VALUES (BOHRUNITS) IlIR*R$R) 1/R R R*R RtR*R$R 0,0 7 7 , 63495 0 . 0 2 0 3 4 3 5 . 6 6 3 3 9 0 - 0 4 8 . 5 9 3 2 7 0 - 0 7 0.0 18.71233 0 . 0 8 5 6 3 3 8 . 7 2 1 7 7 0 0 3 1.320860--04 0.0 18.70563 0.071163 6.274710-03 8.043840-05 1.2~2030 04 16.21349 0.078633 7,686990-03 1.098930-04 0.0 6.86576 0.223759 5.735700-02 4.97300D-03 C.0 6,78987 0.213223 5.292380-02 4.437070-03 2.T03218 03 6.15065 0.226868 5.969850-02 5,597660-03 4,627750 02 6,06259 0,199593 4.683580-02 3.901648-03 4.041340 02 5.88588 0,203834 4.871440-02 4.192380-03 C,O 2.87518 0 , 5 0 4 8 6 4 2,88005D-01 1.207710-01 C.O 2.77005 0.512932 2.997290-01 1.345540-01 6 , 1 0 9 0 7 0 02 2.56860 0.544213 3.37136~-01 1.702980-01 8 . 9 8 3 0 6 0 01 2.33210 0.570545 3.780560-01 2,332290-01 7 , 7 0 5 3 5 0 O1 2,27734 C.581623 3 , 9 2 7 6 4 D - 0 1 2 , 5 1 9 2 8 0 - 0 1 0.0 1.08250 1.234611 1 . 7 1 7 1 9 0 00 6 . 4 1 0 2 9 0 O0 C.0 0.~5372 1.385430 2.184670 O0 7o512050~00 7,700206 01 0.87466 1.492856 2.539960 O0 1,024~10 01 1.188590 01 1.73169 0.762843 7,727760-01 1.836970 00 1.1~4690 01 1.70441 0.778224 8.095170-01 2.08376~ O0 C.O 0.31789 6 , 0 0 2 0 0 0 1 . 8 5 1 9 6 0 01 5.798330 02

3,55984421C 05

R 0,,00027811 0.00029606 0,00031514 0,,00033546 0.00035710 0.00038013 0,00040465 0,000~3074 0,00045852 0,00048810 0 ,00051957 0,00055308 0,00058876 C'00062673 0,00066715 O,O00TlO17 0,00075598 C,00080473 0,00085663 0,00091188 0,00097069 0.00103330 0,00109994 0.00117088 C,00124639 0,00132678 0,00141235 0"00150344 0,00160040 0,00170362 0,00181349 0,00193045 C.00205~96 C.00218749 0.00232857 0.00247875 0.00263862 0,00280878 0,00298995 0.00318278 0,00338805 0,00360656 C'00383917 0,00408677 0.00435035 0,00463092 0,00492959 0,00524752 0"00558595 0.00594622

POT*8 67,90233438 67.89582425 67,88887744 67°88146530 67.87355689 67.86511910 67°85611859 67.846~1166 67.83626407 67,82533092 67,81366642 67,801221?4 67,78794482 67o77378010 67.75866836 67,74254644 67.72534701 67,70699832 67,68742388 67.666~Z19 67,64426643 67,62050414 67.59515688 67.56811987 67.53928162 57.508~2357 67,47571067 67,44073509 67,403~3028 67.38365158 67°32123978 67,276C2516 67,22782796 67,17645798 67,12171413 67,06338399 67.00124366 66.9~505635 66.86457403 66.78953511 66,70966516 66,62467647 66,93426781 66,43812434 66.~5917~4 66,2273067~ 66,111~28~7 65.9~9z2292 65,85940005 65.7214637~

R 0.00632972 0.CC873795 C.CC717251 C.00763509 0.00812752 0.~0865170 0,CC920968 0,0C980366 C,01043594 C,01110900 0.01182547 C,01258814 0°01340001 0,01426423 0,01518420 0,01616349 C.01720595 C,0183156~ C,01949690 C,02075434 0,02209288 0.02351775 0.025034fil 0.02684910 0,02836782 C,02019738 0.03214495 0,02421812 C.03642500 0,03877421 0.04127493 C.04393693 0.04677062 C.04~78707 0,0~2~9806 C,05641614 C,CE005467 C,06~92786 0,06805085 0,07243976 0,07711172 C,0~208500 C,C87~7903 C.09301449 C.09901341 0.10~39922 C,!1219689 C,11943297 0.12713573 C,13533528

POT*R 65.57520307 6fi.42019322 65.25fi9~605 65°08215975 64.89821877 64,70369365 64,49809067 64,28090154 64,05160301 63,80965666 63.55450879 63,28559087 63.00232060 62,70610~06 62,39033912 62,06042080 61.71374836 61,34973455 60.96781627 60.567465%8 60,14819858 59.70958048 59,25122091 58.77275858 58,27383407 57,75405316 57.21295028 56,64996204 56,064~2165 55.45557886 54.82264090 54.1648273] 55.48142130 52.77181367 52,035524t3 51.27220906 50.48164947 49.6637369~ ~8.81846317 ~7.94592710 67.04637774 %6,12028047 6~.16862~86 W4.1919825~ ~3.19256181 42.1720~056 W1.13257&3 ~ 40.07517478 39.0015918C 37,91293220

73

R 0,14406366 0,15335497 0,16326551 0.17377396 0.18498140 0.19691168 0.20961139 0,22313016 0.23752082 0,25283960 0,26914635 0,28650480 0~30498277 0.32465247 0,34559075 0,36787944 0.39!60563 0.41686202 0,44374731 0.47236655 0,50283158 0.53526143 0.56978282 0°60653066 0,66564853 0.68728928 0.73161563 0,77880078 0.82902912 0.88249690 0,93941306 1,00000000 1.064494~6 1.13314845 1.20623025 1,28602542 1.36687794 1.45~991~1 !,54883030 1,64872127 [.75505466 1.86824596 !.98F73747 2.11700002 Z.25353~7Q 2.39887529 2,55358966 2.71828183 2,88~5~594 3,08021685

POT*R 36.80792897 35.68913545 34,55712521 33°41352280 32.26018775 31.09889819 29.93112721 28,75792265 27,58022798 26.39937902 25,2t789776 24.03990234 22.87060670 21,71472726 20.57455397 19,44982844 18.33938595 17.24350311 16,]6502994 15.10914658 14.08261430 13.09161524 12.16190106 11,23811468 10.38276476 9,57727765 8.82218578 8.11758559 7,46315319 6.85807626 6.30068242 5,78835413 5.3]773190 4.8~514963 4.48712663 4,12055462 3.78276502 3.~7137591

3,18420775 2.91923298 2.67463005 2,44893747 2o24|19~51 2°05106680 1,87882141 ~,72505644 [°59018939 I,&7383221 1.37~3876~ i°28913913

R

5.27887377 3,49034296 3,71545074 3,95507672 4,21015726 4,48168907 35*25121511

POT*R 1.21482169 1o14829075 1.08700726 1.03067028 1.00165632 1o00000000 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

THULIUM NUCLEAR CHARGE= 69.0 SHELL (151/2| (2Sl/2l (2Pl/2| (2P3/2| (3Sll21 {3P1/2| (3P312} (3D3/2) (305/2| (451/2| (4Pl/21 (4P3/2l (4D3/21 (4D5/21 (551/2} 15Plt2} (5P3/2| (4F5/2| (4F7#2| (651/2! TOTAL

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 6 7 2 69

RADIUS= 6.0386 FERMI SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES RYOBERGS ELECTRON VOLTS 4 ° 3 6 7 2 7 2 7 4 0 03 5.94180558D 04 7,39301359D 02 1 . 0 0 5 8 4 1 6 8 0 04 7.059695180 02 9 . 6 0 4 9 2 7 0 8 D 03 6 . 3 3 2 3 8 8 5 9 0 02 8.61540465D 03 1o667886120 02 2.26920911D 03 1 . 5 1 8 9 5 0 4 7 0 02 2.06657768D 03 1 . 3 6 4 6 7 1 6 1 0 02 1.85667667D 03 1 . 1 0 7 8 8 6 4 4 0 02 1.50731274D 03 1 , 0 7 3 9 3 8 9 9 0 02 1 , 4 6 1 1 2 6 2 1 0 03 3.3C787958D O1 4 . 5 0 0 4 6 9 4 1 0 02 2 . 7 0 2 6 9 2 8 8 0 Ol 3 . 6 7 7 0 9 4 7 5 0 02 2 . 3 5 3 1 3 7 3 8 0 01 3 , 2 0 1 5 1 3 9 9 0 02 1 . 3 4 8 6 9 0 0 8 0 01 1 . 8 3 4 9 3 3 3 1 0 02 1 . 2 8 4 5 1 1 1 7 0 01 1.74761598D 02 4 . 1 2 5 0 2 4 9 8 0 O0 5.61222023D 01 2 . 4 6 2 2 9 6 2 1 0 O0 3 . 3 5 0 0 2 7 8 6 0 01 2 . 0 2 0 9 5 7 4 3 0 O0 2 . 7 4 9 5 7 3 2 1 0 01 6.044074570-01 8.2231447ED 00 5.091447570-01 6,92706716D O0 3 , 6 7 9 7 9 2 9 9 0 - 0 1 5.00646876D O0 2 . 7 1 2 2 0 4 1 8 0 04

R POT*~ 0.00001078 9.22850048 0.00001148 9,81989148 0.00001222 10.44864105 0.00001301 11.11699717 0.00001385 11.82731950 0°00001474 12.58207973 0.00001569 13.38386053 0.00001670 14.23535268 0.00001778 15.13935007 0 . 0 0 0 0 1 8 9 3 16.09874173 0.00002015 17.11650051 0.00002145 18.19566732 0.00002283 19.33933000 0,00002430 20,55059567 0.00002587 21,83255481 0.00002754 23.18823552 0.00002931 24.62054558 0.00003120 26.13219966 0.00003322 27.72562853 0.00003536 29.40286631 0°00003764 31.16541108 0.00004007 33.01405335 0.00004265 34.94866555 0 . 0 0 0 0 4 5 4 0 36°96794466 0.00004833 39.06909858 0.00005144 41.24746550 0.00005476 43.49605400 0.00005829 45.80499109 0.00006205 48.16086609 0.00006606 50.54596280 0.00007032 52.93738545 0.00007485 55.30611411 0 , 0 0 0 0 7 9 6 8 57,61609423 0°00008482 59.82361029 0.00009029 61,87748577 0.00009611 63,72117279 0.00010231 65.29848513 0=00010891 66,56483676 0,00011593 67,50315129 0,00012341 68.13637771 0,00013137 68.52379963 0.00013984 68.73958349 0=00014886 68.84963868 0,00015846 68.90084201 0,00016868 6 8 . 9 2 1 8 3 4 2 5 0.00017956 68,92831576 0.00019114 68,92818906 0,00020347 68.92514033 0,00021659 68,92076302 0.00023056 68.91568934

RADIAL EXPECTATION VALUES (BOHRUNITS} II(R*R*R| IlR R R*R R*R*R*R 0.0 79.12954 0,019994 5.474790-04 8.04641D-07 O.O 1 9 . 1 0 1 7 1 0 . 0 8 4 1 0 9 8.417790--03 1 . 2 3 1 3 7 0 ~ 0 4 0.0 19.09251 0,069844 6.048240-03 7.484620-05 1,29243D 04 1E.46852 0.077225 7 . 2 5 8 4 6 D - 0 3 ! . 0 3 2 8 6 D - 0 4 0.0 7.00946 0.219683 5.529510-02 4,621980-03 0.0 6.93312 0.209223 5.09676D-02 4.11551D-03 2 . 8 4 9 9 8 0 03 6.25887 0.223054 5.7712!D-02 5.230050-03 4.88836002 6,15171 0.196041 4.51782D-02 3.62822D-03 4 . 2 5 1 0 3 0 02 5.98739 0.200333 4.70449D-02 3,90675D-03 0,0 2 . 9 3 5 9 9 0 . 4 9 5 3 8 3 2.773490-01 1 . 1 2 0 5 8 D - 0 1 0.0 2.82985 0.502991 2.883000-01 1.24571D-01 6.45696D 02 2,59512 0.534836 3.25694D-01 1.59052D-01 9 . 5 2 7 9 8 0 O1 2 , 3 7 7 1 8 0 . 5 6 0 0 1 8 3.64367D--01 2 . 1 6 9 3 6 D - 0 1 8 . 1 3 0 4 4 0 01 2.31930 0.571305 3.790880-01 2.350290-01 0.0 1 . 0 9 8 8 8 1 . 2 1 6 8 9 2 1.66947D O0 4 . 1 8 5 2 e D O0 0,0 0 ° 9 6 5 6 5 1 . 3 6 9 3 4 2 2 . 1 3 7 5 9 0 O0 7 . 2 4 8 9 4 D O0 7.94555D 01 0 . 8 8 1 1 7 1o482549 2.51010D OO 1.01021D O1 1.25899D 01 1 . 7 6 1 2 2 0 . 7 5 5 1 0 6 7 . 6 7 1 4 0 0 ° 0 1 1.97682D O0 1,19821D O1 1 . 7 3 0 8 6 0.772775 8 . 1 1 7 3 8 D - 0 1 2 . 3 5 1 1 1 0 O0 O.O 0.34148 3 . 5 8 2 1 1 7 1 . 4 2 1 9 1 0 01 2 . 9 0 6 8 0 0 02

3 . 6 9 0 0 3 5 1 6 0 05

R

0.00024543 0.00026126 0.00027811 0.00029604 0°00031514 0.00033546 0.00035710 0.00038013 0.00040465 0.00043074 0.00045852 0.00048810 0.00051957 0.00055308 0.00058876 0.00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0.00091188 0.00097069 0.00103330 0.00109994 0.00117088 0.00124639 0,00132678 0.00141235 0.00150344 0.00160040 0.00170362 0,00181349 0.00193045 0.00205496 0,00218749 0.00232857 0.00247875 0.00263862 0,00280879 0.00298995 0,00318278 0.00338805 0.00360656 0,00383917 0.00408677 0.00435035 0.00463092 0.00492959 0.00524752

POT*R 68.91014228 68.90418326 ~8,89781435 68.89101683 68.88376444 68.87602742 68.86777365 68.85896875 68.84957603 68.83955636 68,82886800 68.81746645 68.80530424 68.79233075 68.77849203 68.76373054 68.747984R4 68.73118987 68.71327566 68.69416809 68.67378809 68,65205142 68,62886843 68,60414364 68.57777548 68.54965588 68,51966992 68.48769544 68.45360269 68.41725383 68.37850263 68.33719396 68,29316340 68.24623682 68.19622994 68.14294792 68.08618494 68.02572380 67.96133554 67,89277910 67.81980099 67,74213497 67.65950182 67.57160915 67.47815117 67.37880864 67.27324877 67.16112517 67.04207795 66.91573368

R 0,00558595 0.00594622 0,00632972 0.00673795 0,00717251 0,00763509 0,00812752 0.00865170 0.00920968 0.00980366 0.01043594 0.01110900 0.01182547 0.01258814 0.01340001 0.01426423 0.01518420 0.01616349 0.01720595 0.01831564 0°01949690 0.02075434 0,02209288 0.02351775 0.02503451 0,02664910 0.02836782 0.03019738 0,032!4495 0.03421812 0.03642500 0.03877421 0.04127493 0,04393693 0.04677062 0,04978707 C.05299806 0.05641614 0.06005467 0.06392786 0.06805085 0.07243976 0.07711172 0.08208500 0.08737903 0.09301449 0.09901341 0.10539922 0.11219689 0.11943297

POT#R 66.781T0555 66.63959337 66.48898373 66,32944997 66,16055221 65,98183723 65.79283834 65.59307501 65.38205253 65.15926154 64.92417751 64.67626033 64.41495411 64.13968743 63.84987418 63.54491563 63.22420363 62.88712572 62.53307203 62.16144402 61.77166461 61.36318809 60.93550817 60.48816040 60.02071695 59.53276974 59.02390423 58.49366607 57.94153107 57,36688746 56.76903929 56.14723311 55.50070141 54.82871525 54.13062927 53,40591693 52.65418243 51,87515961 51.06869348 50,23472144 49.37326233 48.48442420 47.56845119 46,62579116 45.65719841 44.66379550 43.64707786 42.60877154 41.55058164 40.47392845

74

R 0.12713573 0.13533528

0,1~06366 0.15335497 0.16324551 0.17377394 0.18498140 0,19691168 0.20961139 0,22313016 0.23752082 0.25283960 0.26914635 0,28650480 0.30498277 0.32465247 0°34559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0,77880078 0.82902912 0.88249690 0.93941306 1.OOO00000 1.06449446 1.13314845 1.20623025 1.28402542 1.36683794 1.45499141 1.54883030 1,64872127 1,75505466 1.86824596 1.98873747 2.11700002 2.25553479 2,39887529 2.55358946 2,71828183

POT~R 39°37981352 38,2689~802 37.14212829 36=00037822 34=84525933 33=67870516 32.50277326 31~31930316 30.12972926 28.93501593 27.73605199 26,53419691 25.33200976 24.13349420 22.94332796 21.76531383 20.60095555 19.45003476 18.31242598 17,18997589 16.08708107 15.01002728 13.96596257 12.96154988 12.00226518 11,09186289 10.23246183 9.42491312 8.66916888 7.96478997 7.31088806 6.70615271 6.14851125 5.63519390 5.16293125 4,72834660 4.3283!822 3°96004835 3.62109042 3.30916453 3.02212893 2.75793103 2,51472745 2.29102606 2.08586230 1.89890228 1.73039185 1.58087710 1.45067867 1.33931944

R 2.89359594 3.08021685 3°27887377 3.49034296 3.71545074 3.95507672 4.21015726

POT~R 1.24524257 1.16599409 1.09882462 1.04123639 1.00538627 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER

YTTERBIUM NUCLEAR CHARGE= 7 0 . 0

SHELL IIS1/2) (25112) I2Pl/2) {2P3/2) (3S1/21 (3P1/2) (3P3/2) (3D3/2) (305/2) I451/2) (4P1/21 (4P3/2) (4.03/21 I/-R)5/2) I551/2) I5P1/2) 15P3/2I (4F5/21 14F7/2) I651/2l TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 6 8 2 70

R 0,00001148 0°00001222 0°00001301 0o00001365 0,00001474 0°C000156~ 0.00001670 0,00001778 0o00001893 0,00002015 0,00002145 O. 00002283 0,00002430 0°00002587 0°00002754 0.00002931 0,00003120 0°00003322 0,00003536 0,00003764 0, C00060D7 0,00004265 0.00004540 0,00004833 0oCC005144 0,00005476 0,00005829 0°00006205 0°00006606 0°CCCC70~2 0°00007485 0. G0~07968 0°000C8482 0o0C009029 0,00009611 0°CCC10231 OeCCCIC8Sl 0.00011593 0,00012341 0.00013137 0°00013984 0°00C14886 0.00015846 0.00016868 0,00017956 0. COC19114 0°CC020347 0. C0021659 0°60023056 0.00024543

RADIUS= 6 . 1 0 0 9

FERMI SURFACE THICKNESS=0.5666 FERMI

EhESGY EIGENVALUES R¥CEERCS ELECTRO~.VOLTS 4 , 5 1 5 9 0 0 6 5 0 03 6 , 1 4 4 0 1 8 ) 1 0 C4 7 , 6 8 4 1 0 9 9 1 0 02 1 , 0 4 5 4 4 6 2 1 0 04 i , 3 4 5 0 6 7 0 0 0 02 9 . 9 9 3 1 8 4 0 1 0 C3 6 , 5 6 6 1 9 8 6 0 0 02 8 , 9 3 3 5 1 0 1 9 0 03 1 , 7 4 1 0 0 8 7 5 0 02 2 ° 3 6 8 6 9 4 6 3 0 03 1 , 5 8 6 6 3 4 8 6 0 02 2 . 1 6 1 3 8 5 3 9 0 03 1 , 4 2 2 3 8 7 5 9 0 02 1 , 9 3 5 2 0 0 9 8 0 03 1 , 1 5 9 9 3 5 0 4 ~ 02 1.57812E~20 03 1 , 1 2 3 3 1 9 7 5 0 02 1 , 5 2 8 3 1 0 2 8 0 03 3°46467255D 01 4 ° 7 1 3 7 9 0 9 5 0 02 2 , 8 4 0 0 7 5 3 7 0 01 3 ° 8 6 , ~ 0 7 7 4 0 C2 2°462464290 Ol 3 , 3 5 0 2 5 6 5 4 0 02 1°42468737D 01 1 . 9 3 8 3 2 9 9 0 0 02 I , 3 5 5 1 7 7 0 3 0 01 h 8 4 3 7 5 9 0 1 0 02 4°4~8913020 O0 5 . 9 9 8 4 5 8 4 3 0 01 2 ° 6 8 2 8 6 6 6 3 0 00 3,650147750 C1 2 ° 2 0 6 2 2 1 2 6 0 00 3 . 0 0 1 6 3 0 2 1 0 01 8°113309030-01 h 1 0 3 8 4 0 0 3 0 01 7°04710290C-01 9°58779491D CO 4,134808350-01 5 . 6 2 5 5 3 0 8 1 0 CO 2 , 8 1 1 5 5 3 3 0 0 04

FCT~E 9°87157948 10,50372974 11,17571970 11.88992693 12.64884275 13°455C7141 14.31132758 15°22043156 16°185301¥5 17°20894378 18°29443523 19°44490521 20,66350732 21.95338675 23°31762551 24.75920574 26,28091840 27,88528429 29,57~r~4135 31°350007~9 33,21291356 35,16319327 37.19~73299 39.31996141 41,51947464 43,79158239 46,12676232 48°51200974 50,93007339 53°35857902 55°76906903 58°12604752 60,38625129 62°4~863658 64,40606976 66°05043356 67°38321642 68,38155268 69.06269492 6~°48335082 65°71927732 6~°84022557 69,89680202 69°92024721 69.92777083 69°92805418 69°92515108 6~.92081546 69°91574446 69,91016525

VALUES

RADIAL EXPECTATION VALUES (80HR UNITS) 1/(R~R~R) I/R R R*R R*R~R*R 0.0 80°70943 0.019636 5,285140-04 7,51356D-07 C°O 19,52969 0.082503 8.103090-03 1 . 1 4 1 8 3 0 " 0 4 C°O 19,52177 0°068433 5o810270-03 6.916900-05 Io361030 04 16°75068 0,075926 7.015970-03 9,647960-05 C°O 7°17476 0.215215 5,307800-02 4.258640-03 0.0 7°09933 G.204769 4.883200-02 3.777880-03 3,02406D 03 6°38553 C.218759 5o551640-02 4.838318-03 5.206C10 02 6°28077 0.191970 4o331040-02 3.33136~-03 4°50604C 02 6°I0760 0,196309 4.515800-02 ~,595470-03 C,0 5,00499 0.484905 2.65748~-01 1.028660-01 C.O 2.8~881 0°491790 2.75616~-01 1.138290-01 6,86769~ 02 2.65001 0,523992 3.12625D-01 1.46523C-01 1,02010D 02 2,43246 C°547294 3.479790-01 1.977840-01 ~,656660 Ol 2°37123 0°558693 3.625120-01 2,148500-01 0.0 I°12300 1.191258 1,599490 00 3°836930 00 0°0 0,98875 1,337331 2.037368 00 6,561870 O0 8°448050 01 0°90010 1.450274 2,399670 O0 9.194370 O0 1.376810 01 1°81997 0,726577 7,032120-01 1.551520 O0 1,308840 01 1,78840 0°743019 7.412420-01 1,79595~ 00 C°O 0,32553 3.911273 1.771620 01 5,33886D 02

3 , 8 2 5 2 0 2 6 1 0 65

R POT*R 0,00026126 69.90420748 0.00027811 69°89781582 0°00029604 69.8~99143 0,00031514 69o88370852 0,00033546 69.875~3663 0,00035710 69,86764384 0.00038013 69°85879474 0 ,00040465 69,84935239 0,00043074 69°83927715 0,000~5852 69°828~2672 0,00048810 69°81705600 0o00051957 69.80481687 0,,00055308 69,7~175800 0,00058876 69°7778246? 0.00062673 69.76295651 C,00066715 69.74709729 0 , 0 0 0 7 1017 6 9 ° 7 3 0 1 7 4 6 4 0 .00075598 69,71211986 D,00080473 69,6~285756 0.00085663 69=67230743 0°00091188 69°65038391 0,00097069 69o626~9586 0.001033.-'0 69°60204627 0,00109994 69,57543186 0.00117088 69,54704273 0,0012~639 69,51676201 0,00132678 69,48446543 0 ,00141235 69°45002093 0,00150344 69,41328827 0,00160040 69°37411856 0.00170362 69.3~2953~5 0,00181349 69°28782673 0,00193045 69,24035982 C.00205496 69.18~765~9 0,00218749 69,13586489 0,00232857 69°07838857 C,C0247875 69.01717502 0.00263862 68.951~7080 0,00280879 68,8~253010 0,00298995 68,80859434 0°00318278 68.72989191 0,00338805 68°6~613787 0.00360656 68,55703375 0,00383917 68.46226734 0,00408677 6B,3dI~1255 0.00435035 68°2~442935 0.00463092 68.14066368 0,00492959 68°01984788 0,00524752 67.8~159866 0.00558595 67.75552118

R 0.08594622 0.00632972 0,CC673795 0.CC717251 C°00763fi09 COC0812752 0°00865170 C°C0920968 C,00980366 0.01043594 0,01110900 0,01182547 0,012~8814 0°01340001 0.01426423 0,01518420 0.01616349 0,01720595 C,01831564 C.01949690 C.02075434 0°02209288 C.02351775 D.02503451 0,02664910 0,02836782 0.0~019738 0,03214495 C.03421812 C.03642500 0°02877421 C.04127493 0.04393693 C,04677062 C,04~78707 C,05299806 0,05641614 0.06005467 0,06392786 C°068C5085 0,07243976 C°07711172 0,082C8500 C,0~737903 C,C9301449 0.09901341 0,1C~39922 0,I1219689 C.11943297 C,I~713573

POT*R b7.61120509 67.45822652 67.29614772 67°12451697 66,94286849 65°75072216 66.54758330 66°33294225 66°L0627397 65,86703773 65,61467686 65,34861895 65,06827651 64,77304866 64.46232383 64.13548425 63,79191216 63,4309980! 63,05215051 62.65480730 62.23844517 61,80258632 61.34679850 60°87068415 60,37385854 59°85591649 59.31639555 58,75474422 58.170307]2 57°56233397 56,93001173 56,27251476 55°58905725 54.87894208 54,14158984 53°37655433 52,58351605 51,76227036 50,91271321 50.03484018 49,12877510 ~8oL9482333 47.23356838 46,24595492 45,233349~3 44,19747182 43,1W019658 42.06324169 40.96788936 39,85493906

75

R POT*R R 0,13533528 38.72488502 ~o08021685 0,14406366 37,57830352 3,27887377 0,15335497 36.41612264 3.49034296 0.16324551 35,23975809 3,71545074 0,17377394 34,05097266 3,95~07672 0.18498140 32.85160351 4,21015726 0°19691168 31,64330293 42.52108200 0,20961!39 30°42734317 0,22313016 29,20480961 0.23752082 27,97697035 0,25283960 26.7~602418 0,26914635 25°51561854 0,28650480 24.29072336 0,30498277 23.07642577 0°32465247 21.87601745 0.34559075 20.69029940 0,36787944 19.51862220 0.39160563 18.36118945 0,41686202 1 7 . 2 2 0 5 3 6 8 4 0°44374731 16.1~170290 0,47236655 !5,01145647 0.50283158 t3.95694677 0°53526143 12,94472764 0,56978282 11,97988643 0.60653066 ]I,06586]00 0.64564853 10,20454312 0.68728928 9.39664506 0.73161563 8°64220653 0,77880078 7.9&076351 0o82~02912 7.29145210 0.88246690 6.69271839 0,93941306 6,14219428 1.00000000 5,63673899 1.06449446 5.17275484 1.13314845 4.7&664701 I°20623025 4,35507392 1.2840ZSA2 3.99509839 I.~6683794 3.66408102 1.45499141 3,3596073~ 1.5488~030 3,079404~4 ~.64872~27 2,82136~9 1,75505466 2.58965661 1.86824596 2.36487153 Io98873747 2.16418231 2,11700002 1.98138289 2.2535~479 1,8~679008 2o39887529 1.67087005 2.55~58946 Io5&368220 2,71828183 !.4~432461 2,89359594 1.34072694

POT*R 1.25994230 1.18875875 1.12430032 1,06436092 1.01526353 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

LUTET|U~ NUCLEAR CHARGE= 7 1 . 0 SHELL (1Sll2) (2S1/2) (2P1/2) (2P3/2) (3S1/2) (3P1/2) (3P3/2) 1303/2) 130542) (4S1/2) (4Pl12) 14P3/2) {403/2 ) (4D5/2) (5Sll2) (5P1/2) (5P3/2) (4F5/2) (4F7/2) (651/2) (5{)3/2) TOTAL

C 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 6 8 2 I

71

R 0*00001148 0.00001222 0.00001301 0.00001385 0.00001%74 0.CC001569 0.00001670 0,C0001778 0*00001893 0.00002015 0,00002145 O, 00002283 0,00802430 0.00002587 0.00002754 0,00002931 0,00003120 0.00003322 0100003536 0.000037~4 0,000040~7 0,00004265 0.OOOO~540 0.00004833 0.00005144 O,0(}~5~76 0.00005829 O. 00006205 0.00006606 O. 00007032 0°00007485 0.00007968 0.00008482 0.00009029 0.00009611 0.00010231 0.O0010891 0,00011593 0.00012341 0.00013137 0.00013984 0.00~14886 0.00015846 0.00016868 0.00017956 0.00019114 0.00020347 0.00C21659 0.00023056 0.00~24543

8AOIUS= 6 . 1 1 3 2 FERMI

SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES RY[EERGS ELECTROfi VOLTS 4 . 6 8 2 9 2 0 2 2 0 03 6 . 3 4 4 0 4 2 8 5 0 04 7.97131262D 02 1 . 0 8 4 5 2 1 0 0 0 04 7 . 6 2 4 6 6 3 9 3 0 02 1.03735L~0~ 04 6 . 7 9 3 5 0 4 4 6 0 02 9 . 2 4 2 7 6 6 6 2 0 03 1.816200330 02 2 . 4 7 0 9 9 5 0 3 0 G3 1.65999027D 02 2 . 2 5 8 4 6 6 5 7 0 03 1 . 4 8 1 7 4 7 6 6 0 02 2 . 0 1 5 9 6 2 1 5 0 03 1 . 2 1 3 3 0 3 4 7 0 02 h 6 5 0 7 3 5 7 8 C 03 1 . 1 7 4 0 8 2 6 1 0 02 1 . 5 9 7 3 7 4 6 2 0 03 3 . 6 6 0 8 6 7 4 4 0 01 4 . 9 8 0 7 1 ~ 8 0 02 3.01641503D 01 4 . 1 0 3 9 2 3 1 5 0 02 2 . 6 0 9 1 7 0 6 4 0 O1 3 . 5 4 9 8 ~ 9 2 0 02 1,53845003D 01 2.093~0~420 02 1 , 4 6 3 2 4 0 5 3 9 01 1 , 9 9 0 7 8 2 6 4 0 02 4 . 8 7 1 3 3 9 3 6 0 O0 6 . 6 2 7 6 0 3 3 4 0 01 3 . 0 4 5 7 4 5 6 8 0 O0 4 . 1 4 3 8 2 8 3 8 0 O1 2 . 5 0 5 9 7 2 7 5 0 O0 3 , 4 0 9 4 ~ 1 1 1 0 01 1,377068420 O0 1 , 8 7 3 5 4 2 9 0 0 01 h 2 5 4 6 1 6 0 7 D O0 1 . 7 0 6 9 4 2 8 0 0 01 4.632109250-01 6 . 3 0 2 1 2 3 6 0 0 O0 3.212227850-01 4 . 3 7 0 3 3 2 3 6 0 00

2=912481450 04

FCT~R 9.99458032 10.6~62513 11.31501091 12.03814591 12.80655378 13.62287282 14.489853~2 15.410353~1 16.387330~ 17.4238301~ 18.52297336 19.68793292 20,92190759 22.22808686 23.60960585 25.06948819 26.81057425 28.23543137 29.94~242~1 31.74466783 33.83167570 35.60733307 37.67055064 39.81877133 42.04759191 44.35030521 46.71734949 49.13565194 51.58785656 54.05143746 56.49772480 58.89093088 ~1.18739380 63.33552400 85.27743800 66°95399943 68.31539168 69.33734015 70.03611054 70.46846137 70.71127655 70.83586790 70.89418902 70,~18381~ 70.92616937 70.92849765 70.9235~r~-00 70,91911615 70,91393271 70.90824859

RADIAL EXPECTATION VALUES (BOHRUNITS) 1/IRtR*R) 1/R R RtR R*RtRtR C.O 82.28099 0.019296 5.107910-04 7.032650-07 0.0 19.94853 ~.081003 7.814680-03 1.062870-04 0.0 19,93994 0 , 0 6 7 1 2 5 5 . 5 9 4 1 3 0 - 0 3 6 . ~ 2 1 7 6 D - 0 5 1,42911D O~ 1 7 , 0 1 5 8 8 C,074730 6 . 7 9 6 8 3 0 - 0 3 9 . 0 5 4 1 4 0 - 0 5 0.0 7.33190 0.211150 5.110080-02 3°94735D-03 0.0 7.25652 0.200758 4.694820-02 3.492290-03 3.19425D C2 6.50293 0.21~924 5.359110-02 4,507370-03 5.51272£ 02 6.39953 0.188388 4.170170-02 3°08625D-03 4 . 7 4 9 8 1 0 C2 6.21774 0.192774 4,353480-02 3,338400-03 C.O 3.07424 0.474961 2.5495~0-01 9.46065D-02 C.O 2.96811 0.481165 2.638180-01 1.04178D-01 7.2~804D 02 2.70539 0.513589 3°0029tD-01 1.350050-01 1~0~1830 02 2,48976 0.534672 3.319260-01 1,793240-01 9 , 2 1 9 3 0 0 01 2.42549 0.546048 3.460719-01 1.95075D-01 C.O 1.1625L 1 . 1 5 3 7 0 1 1 . 4 9 8 6 8 0 O0 3 . 3 4 7 7 7 0 O0 0,0 1.03076 1 . 2 8 5 8 5 0 1 . 8 7 9 8 3 0 00 5o526600 O0 9 . 4 4 9 0 9 0 O1 0.93763 1 . 3 9 4 5 1 7 2 . 2 1 3 8 0 0 00 7 . 7 3 1 9 0 0 00 1,542990 01 1.90981 0 , 6 7 9 3 2 7 5 . 9 7 9 6 8 0 - 0 1 9,78415~-'01 1 . 4 6 9 3 6 0 01 1.87955 0 . 6 9 2 1 3 7 6 . 2 3 3 3 2 0 - 0 1 1.08413D O0 0.0 0.35267 3 . 6 1 9 5 4 4 1 . 5 t 3 6 7 0 01 3 . 8 7 4 3 2 D 02 4.871460 00 0.54778 2 , 4 9 3 1 5 7 7 . 9 4 5 1 1 0 O0 1 , 6 0 9 2 5 0 02

3 . 9 6 2 5 1 8 3 9 0 05

R 0.00026126 0.00027811 C,00029604 0.00031514 0.000335%8 0.00035710 0.00038013 0,000404.65 0`00043074 0 ..00045852 0.00048810 0,00051957 0.00055308 0.00058876 0.00062673 0.00066715 0,00071017 0.00075598 0.00080473 0,00085663 0 ~0091188 0,00097069 0.00103330 0..00109994 0.00117088 0,00124639 0..00132678 0.00141235 0,00150344 0*00160040 0,00170362 0,00181349 0`00193045 0..00205496 0.00218749 0 .00232857 0,00247875 0,,00263862 0.00280879 C,00298995 0.00318278 0`00338805 0.00360656 0.00383917 G,00408677 0.00435035 0,00463092 0.00492959 0.00524752 0.00558595

POT~R 70.90213569 70.89559881 70,88861930 70,88117015 70.87322057 70,86473726 70,85568456 70.846024~2 70,83571623 70.82471670 70,812~7960 70,.80045566 70,78709233 70.77283353 70.757~1951 70,74138~54 70.72406667 70.70558750 70*68587186 70.8~483753 70o~239694 70.61845683 70.59291791 70.5~567~50 70,53661421 70,50561747 70.47255722 70°43729845 70.3996q779 70.35960309 70.316~5301 70.27127651 70.22269250 70.17090934 70.11572444 70.0~692382 69.99428171 69,92756016 69.85650871 69.78086398 69.70034946 69.61467519 69.~23~37~5 69.42661908 69.32358839 69.21410003 69°09779444 68.974297~7 88.843222~1 68.70416746

R POT~R C.00594622 68.55671579 0,0C632972 68.400~3808 0.00673795 68.23489042 0.00717251 68.05961478 C.00763509 67.87413878 0.00812752 67.67797552 0.00865170 67.47062314 0.009209~8 67.2515644~ 0.00980366 67.02026671 0.01043594 66.77618086 0.01110900 66.51874183 0°01182547 66.2473685 ~ 0o012~8814 65.96146505 0.01340001 65.66042222 0.01426423 65.34362096 0.01518420 65.010~3725 0.01616349 64.66024877 0.01720595 64.29244361 0.,01B31564 63.90643059 C.019~9690 63,50164977 0.02075434 ~3.07758189 0.02209288 62.63375291 0.02351775 62.16973148 C.02503451 61.68511478 0.026~4910 61.17950349 0.02836782 60.65246670 C.03019738 60.1035059~ 0.03214495 59. 53202747 0.03~21812 58.93733380 0.03642500 58.31863985 0,03877421 57.67511042 0~04127493 57.00591259 0.C~3~3693 56.31026675 0.04677062 55.58749143 C.04978707 54.83702703 0.0~2~9806 54.05844598 0,05641614 5 3 . 2 5 1 4 4 3 0 9 0.06005467 52,41582256 0.0~392786 51.55148712 0.06805085 50.65844302 0.072~3976 49.73683877 0.c7711172 48.78702738 c.08208500 47.00966822 0.C8737903 46.80580260 0.C~3C1449 45.77688849 0,09901341 ~4.72469151 C.10539922 43.65104580 C.11219689 42.55753940 0,11943297 41.44527981 0.12713573 40,31493110

76

R POTsR R 0.13553528 39.16695090 3,08021685 0,14406366 38.00198426 3.27887377 0.15335497 36.82108619 3.49034296 0,16324551 35.62578472 3,71545074 0.17377394 34.41789477 3.95507672 0.18498140 33.19922!12 #.21015726 0.19691168 31.97134130 4.48168907 0°20961139 30.73547767 42.52108200 0.22313016 29.49279666 0.23752082 28,24486986 0.25283960 26.99~.~1106 0.26914635 25.7#563860 0.28650480 24.50375989 0.30498277 23.27350041 0.32465247 22.05735529 0.34559075 20.85558944 0.36787944 19.66779172 0.39160563 18.49506169 0.41~86202 17.34104/12 0.44374731 16,21161297 0.47236655 15.11396633 0.50283158 14.05518904 0.53526143 L3.04142677 0.56978282 12.07715910 0.60653066 11.16517117 0.64564853 10.30681700 0.68728928 9.50239385 0,73161563 8.75169497 0.77880078 8 . 0 5 4 0 1 4 2 8 0°82902912 7.40822395 0.88249690 6.81237346 0,93941306 6.26368500 1.00000000 5.75866654 1.06449446 5.29354236 1,13314845 4.86470898 1.20623025 4.46892464 1.28402542 A.10342425 1.36683794 3.76576614 1.454991~1 3*45380903 1°54883030 3.16563278 1.64872127 2.89962467 1.75505~66 2.65456304 1,86824596 2.42971610 1.988737~7 2.22483657 2.11700002 2.03999503 2.25353479 1.87522498 2.39867529 1.73005407 2.55358946 1.60313393 2.71828183 1.49221059 2.~9358594 1.39441435

POT*R 1.30679223 1,22670508 1.15211930 1.08162180 1.02141193 1.00000002 1,00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

HAFNIUM NUCLEAR CHARGE= 7 2 , 0 SHELL I1Sl/2) 1251/2) 12P1/2) 12P3/2} (3S1/2J 13P1/2) (3P3/2) (3D3/2) 13D5/2) (4S1/21 |4P1/2) (4P3/2) (403/2) (405/2) (5Sl/2) (5P1/2) (5P3/2| 14F5/2) 144=7/2) (651/21 1503/2) TOTAL

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 4 6 8 2 2 72

R 0,00001148 0.00001222 0. GC001301 0.00001385 0°00001474 0.00001569 0.00001670 0.~0001778 0.00001893 0,00002015 0.00002145 0.00002283 O. 00002430 0.00002587 00002754 0.00C02931 0.00003120 0.00003322 0.00003536 0.00003764 0.000040(7 0.00004265 0.00004540 0.00004833 0.00005144 0.00005476 0.00005829 0.00006205 0.00006606 0.00007032 0.00007485 0.00007968 0.00008482 0.0CC09029 0. C0009611 0. CCCI0231 0.00010891 0, C0011893 0.00012341 0.00013137 0.00013984 0. C0014886 0.00015846 0.00016868 0°00017956 0.C0019114 0.00020347 0.00C21659 0.00023056 0.00024543

RACIUS= 6 , 1 7 6 0 FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGENVALUES ~YEOERGS E L E C T R C ~VOLTS 4 . 8 1 2 9 0 4 2 9 0 03 6 , 5 4 8 1 0 0 6 7 ~ 04 8 . 2 6 5 6 2 1 2 2 0 02 1 , 1 2 4 5 6 2 5 6 0 C4 7 . 9 1 1 2 7 4 2 0 0 02 1 . 0 7 6 3 5 2 5 9 £ 04 7.02498025C 02 9,55769E37C 03 Io893635460 02 2 . 5 7 6 3 4 7 8 6 0 03 1 , 1 3 3 5 3 5 8 5 0 02 2.35852T53C C3 1,54260542D 02 2 , 0 9 8 7 6 0 9 5 0 03 1 . 2 6 8 1 0 8 4 0 0 02 1.7252©953C 03 1,22614703D 02 1,66820981D 03 3.864590530 O1 5 , 2 5 7 8 9 1 3 6 E 02 3 , 1 9 9 8 8 6 2 4 0 01 4 . 3 5 3 5 4 1 2 3 6 02 2.76~883680 01 3.756265080 02 1.656613290 01 2.25387207~ 02 1.575271150 Ol 2.143203660 02 5.32093023D O0 7.239285200 01 3,39303819D O0 4.616330250 01 2.784364370 O0 3 , 7 8 8 2 1 1 2 6 0 O1 1 , 9 7 7 0 7 2 9 9 0 O0 2 , 6 8 9 8 6 7 1 2 0 C1 1 . 8 3 7 6 6 5 2 6 D O0 2 , 5 0 0 t 9 8 7 1 0 01 5,016382240-01 6 , 8 2 4 9 3 8 5 3 0 CO 4.119377988-01 5.60453733~ O0 3 . 0 1 5 6 9 5 9 2 0 04

FET#R I0,04602241 I0.68944903 11.37344793 12.10C44500 12.87298325 13.69372225 14.56563582 15,49100766 16.47342414 17,51576380 18.62118253 19.79289363 21.03414135 22,~4816653 23,73816262 25,20721974 26.75E25428 28,39392092 30.11650314 31.92777768 33.82884746 35.81993628 37.90013748 40.06710714 42o31669L02 44.64247273 47.03522948 49.48228165 51.96672514 54.46654418 56.95362572 59.39274913 EI.74074294 63.94624531 65.~5097778 67.69418833 68.12251471 70.20607894 70.95510766 71.42301679 71.68768992 71.82418074 71.88836122 71.91519007 7|.92404936 71,92474419 71.92185917 71.91737967 71.91209600 71o90628961

RACIAL EXPECTATION VALUES IBOHRUNITS| II{R*R*RI I/R R R~R R*R*R*R 0,0 83,87562 0.018965 4.938060-04 6.586680-07 0,0 20.37462 0.079542 7.538930-03 9.900410-05 0.0 20.36550 0.065850 5o387650-03 5°96602~--05 I°499690 04 17.28975 0.073570 6.587480-03 8.504640-05 C.O 7,49121 0.207208 4.921910-02 3.66213D-03 0.0 7.41587 0.196870 4.5!583~-02 3.231420-03 3.371600 03 b,62066 0.211215 5.176170-02 4.203831-'03 5.832~9~ 02 6.51853 C.184~32 4.017930-02 2.863060-03 5.~02170 02 6.32782 0.18~367 4.19986D-02 3.10a020-03 0.0 3,14501 0.465264 2.446380-01 8.702830-02 ~.0 3.03~0L C.470805 2.525590-01 9.535610-02 7.753990 02 2.76187 0*503418 2.884640-01 I o 2 4 3 9 0 0 - 0 1 1.168450 02 2.54842 0.522340 3.~65990-0[ 1.625391-01 9.817170 Ol 2.48106 0.533675 3.303460-01 1.770520-01 0,0 1.20301 1.117987 1.406220 00 2°932421 00 0.0 1.07314 1.238408 1.74115~ 00 4.701720 O~ 1.05183D 02 0.97483 1 , 3 4 3 9 2 6 2.052840 O0 6.58953~ O0 I°716760 Ol 1.99517 0.641500 5.238020-01 6.92602~-01 1.63603~ Ol 1.96520 0.652367 5.431~70-0~ 7°538770--01 C.O 0.57320 3.426825 1,355430 Ol 3°0991!D 02 6.32428C CO 0,60845 2.205591 6.05122~ O0 8.53617~ 01

4.10294477C£5

R ;'OT*R 0.00026126 7!,90004123 0,00027811 71,893~5800 0.00029604 71.8~622150 0.00031514 71.87860422 0,00033546 7 1 . 8 7 0 4 7 4 6 9 0,00035710 71.86179880 0.00038013 71.85254004 0.00040465 71.84265945 0.00043074 71.83211546 0,00045852 71.82086370 0,00048810 71.80865686 0 ~ ) 0 0 5 1 9 5 7 71.796C4449 0.00055308 71.78237276 C.00058876 71,76778428 0.00062673 71,75221787 0,00066715 71.73560827 0.00071017 71.71788594 0.00075598 71.698~7677 0 . 0 0 0 8 0 4 7 3 71.67880178 0.00085663 71.65727682 0.00091188 71.63431229 0,00097069 71.60981276 0.00103330 71.58367666 0,00109994 71,55579591 0.00117088 71.52605555 0 ,00124639 7 1 . 4 9 4 3 3 3 3 5 0 . 0 0 1 3 2 6 7 8 71.46049939 0 . 0 0 1 4 1 2 3 5 71.424~156~ 0.00150344 71.38593575 0.00160040 71.34490414 0 , 0 0 1 7 0 3 6 2 71.30115606 0.00181349 71.25451690 0.00193045 71.20480180 0.00205496 71.15181520 0.00218749 71.09535045 0.00232857 71.03518935 0.00247875 70.97110176 0.00263862 70.90284524 0.00280879 70.83016464 0.00298995 70.75279185 0.00318278 70.67044544 0.00338805 70.58283043 0.00360656 70.489(3810 0.00383917 70.39054579 0.00408677 70.28521680 0,00435035 79.17330030 0.00463092 70.054¢3127 C°00492959 69.92823055 0,00524752 69.79430477 0.00558598 69.6~224642

R 0,00594622 0.00632972 0.C(673795 0,00717251 0,00763509 C.CC812752 0.00865170 C.00920968 C.0098036b C,C1043594 0.01110900 0.01182547 0,01258814 C,01340001 C.014~6423 0,01518420 0,01616349 0,01720595 £.0~831564 C.01949690 0.02C75434 C,02209288 0.C2951775 0.02503451 0,02664910 0.02836782 0.0~019738 0.0~214495 0.03421812 0,03642500 0.03877421 0,04127493 0.04393693 C.04677062 C.04978707 C.052~9806 0.05641614 0.06005467 0.06392786 0.C6805085 C.07243976 C.07711172 C.C62~8500 0.~8737903 0.CS301449 C.09901341 0.10539922 0°11219689 C.I1943297 0.1~713573

POT*R 69.50163386 69,34203128 69,17298864 68,99404158 68,80471114 68,60450354 68.39290975 68.16940508 67.93344875 67.68448364 67.42193614 67,14521666 66,85372070 66.54683113 66.22392175 65.88436264 65.52752748 65.15280259 64.75959743 64.34735484 63.91555938 63.46373999 E2,99146453 62,49832237 61.983896~8 61.44772724 60.88927820 60°30791313 59,70289432 59.0734053~ 58,41859321 57,73762156 57,02971984 56.29422351 55,530592~q 54.73841619 53.91740218 53.06736226 52.18820642 51.27995463 50.34278593 49.37710865 48.38366467 47.3635926~ 46.31843203 45.24997184 44.15997831 43°04989202 41.$2065~41 40.77281243

77

R POT*R R 0.!3533528 39.60683058 3.08021685 0,14406366 38.42344262 3,27887377 0,15335497 37.22383285 3,49094296 0.16324551 36.00962672 3,71545074 0.17377394 34.78266778 3.95507672 0.18498140 33.54471256 4.21015726 0 . 1 9 6 9 1 1 6 8 3 2 , 2 9 7 2 6 6 6 7 42.521O82OO 0,20961139 31,04153612 0,22313016 29,77883081 0,23752082 28,51109543 0.25283960 27,24159062 0.26914635 2 5 . 9 7 5 0 2 6 7 8 0 . 2 8 6 5 0 4 8 0 26,71666147 0,30498277 23=47067770 0,32465247 22,23880757 0 . 3 4 5 5 9 0 7 5 21.02102049 0.36787944 19.81739556 0.39160563 18.63001695 01,41686202 17.46354075 0,44374731 16.32451418 0 . 4 7 2 3 6 6 5 5 15.22032509 0,50283158 I4,15781850 0,53526143 13.14258429 0,56978282 12,17841953 0,60653066 II.26743898 0,64564853 I0.41048]60 0.68728928 9.60749650 0,73161563 8.85806758 0.77880078 8,!6129833 0,82902912 7,51579118 0,8824o690 6 . 9 1 9 2 3 9 5 2 0,03o41306 6.36850280 1,00000000 5 . ~ 5 9 8 6 7 3 7 1,06~49446 5.38953050 !,13314845 4.9540551~ 1 . 2 0 6 2 3 0 2 5 4.550~7948 1.28402542 4.17638195 1.3668~794 3.82969919 1.45499141 3.80870404 1.54883030 3.2~193452 !.64872!27 2.93825820 1.75505466 2.68689778 [.868245g6 2.45741773 1.98873747 2.24957516 2.11700002 2.06905062 2.25353&v9 1.89710248 2.39887529 1.7503~869 2.55358o&6 1.62056946 2.71828183 1.50526155 2.893595o4 1.40166680

POT*R !.30730926 1.22013311 1.13864475 1.06182977 !o00913110 1.00000000 1.00000000

LU, CARLSON,

TANTALU~ NUCLEAR CHARGE= 7 3 . 0 SHELL (IS1/2) (291/2) (2Pll2) 1283/2) (391/2) (3P1t2) (3P3/2I (3D3/21 (3D5/2) (491/2) (4Pl/2) (4P3/2) (~0512) (405/2) (5Sll2) (5Pll2) (5P3/2) (4F5/2) (4F7/2) (69142) {5D3/2| TOTAL

~ 2 2 2 4 2 2 4 4

6 2 2 4 4 6 2 2 4 6 8

2 3 73

R 0. C0001148 0.00001222 0.00001301 0.C0001385 ~00001474 0.00001569 0.C0001670 0.00¢01778 0.00001893 0.00002015 0.00002145 0.00002283 0.00002430 0.¢000258~ 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0.00004007 0.00004265 0.00004540

MALIK, TUCKER,

AND NESTOR

R~CIUS= 6.1861 FERMI SURFACE THICKNESS=O.5666 FERMI

E~E~GY ElGENVALUES 8YCEERGS ELECTRGM VOLTS 4 . 9 6 5 9 3 ~ 7 6 0 03 6 , 7 5 6 3 1 0 0 2 0 C4 8 . 5 6 7 2 8 3 7 5 0 02 1.16560466C 04 8 . 2 0 5 0 9 9 0 7 0 02 1 . 1 1 6 3 2 8 3 4 0 04 7 . 2 6 0 6 9 2 8 1 0 02 9 , 8 7 8 3 9 0 3 9 0 C3 1 . 9 7 3 ~ 0 8 9 3 0 02 2 . 6 8 4 8 8 2 0 5 ¢ 03 1 . 8 0 9 3 5 1 8 7 0 02 2 . 4 6 1 6 7 7 5 0 0 C3 1 . 6 0 5 0 0 5 0 2 0 02 2 . 1 8 3 6 5 7 4 8 0 03 1.3243~8960 02 1 . 8 0 1 8 8 4 5 2 0 03 1,27955659C 02 1,74.0875130 03 4 . 0 7 6 3 7 0 2 3 0 Ol 5 . 5 4 6 0 2 3 9 9 0 02 3,39101792C O1 4 . 6 1 3 5 8 1 6 2 0 02 2 , 9 1 8 0 3 8 8 2 0 Ol 3,97007935C 02 1,77969629C 01 2=421330190 02 1 , 6 9 1 7 8 1 5 5 0 O1 2 , 3 0 1 7 1 9 5 6 0 02 5 . 7 7 1 7 3 6 7 4 0 O0 7 . 8 5 2 6 2 0 9 9 0 O1 3 . 7 3 9 1 7 9 2 2 0 O0 5.08726551C 01 3.05556809D O0 4 . 1 5 7 1 9 2 0 5 0 O1 2.61880246C O0 3.56295931C 01 2 , 4 6 1 1 8 3 6 6 ~ O0 3 , 3 4 8 5 1 4 2 0 0 C1 5.325398790-01 7 . 2 4 5 3 6 4 8 2 E CC 4,99486322C-01 6.'1'95661250 00 3 . 1 2 1 2 3 2 5 7 0 04

FCT~R 10.16780162 10.81904514 11.51135T41 12.24719477 13.02913231 13.85g86333 14.74219713 15.67905455 16.67346085 17.72853510 18.84747537 20.03353661 21.29001407 22.62¢18879 24.02730318 25.51449485 27.08672761 28.74070290 30~48474964 32.31868671 34.24365652 36.25991615 38.366584~6 0.00004833 40.56133516 0.00005144 42.84001559 0.¢0005476 45.19619614 0.00005829 47.62061869 0 . 0 0 0 0 6 2 0 5 50°10054072 0.00006606 52.61896011 0.00007032 55.15371820 0.60007485 57.67650122 0.COC07~68 6 0 . 1 5 1 8 1 2 3 1 0.00008482 62.53610269 0,00009029 64,77749469 0. e0009611 66,81700106 0.00010231 68.59290037 0.¢001C891 7 0 . 0 5 0 5 6 3 3 5 0.00011593 71.15867706 0,00012341 71.92634039 0.00013137 72.40681509 0.C00139~4 7 2 . 6 7 8 ~ 8 5 7 6 0.00C14886 7 2 . 8 1 9 4 7 6 3 3 0.00015846 72.86558405 0.00~16868 72,91324421 0.¢0017956 72.92240281 0.00019114 72.923.15528 0.COC20347 7 2 . 9 2 0 2 2 2 9 5 0.00021659 72.91565086 0.00C23056 7 2 . 9 1 0 2 5 2 4 9 0,00024543 72.90431844

(BOHR UNITS) RACIAL EXPECTATION VALUES 1/R R R*R R*R~R~R I/(R*R~R) 8 5 . 4 9 5 7 0 0,018641 4 . 7 7 5 1 1 0 - 0 4 6 . 1 7 2 5 9 0 - 0 7 0.0 2 0 . 8 0 8 5 2 0 . 0 7 8 1 1 8 7 . 2 7 5 0 6 0 0 3 9 . 2 27800-05 0.0 20.79878 0.064608 5.19026~-03 5.54612~-05 0.0 1 . 5 7 2 8 6 0 04 1 7 . 5 6 0 3 0 0 . 0 7 2 4 4 2 6 . 3 8 7 3 2 0 - 0 3 7 . 9 9 5 5 5 0 - 0 5 7.65279 0,203381 4.74265D-02 3,400420-03 0.0 7 , 5 7 7 4 7 0.193101 4 . 3 4 5 5 9 0 - 0 2 2 , 9 9 2 7 6 0 - 0 3 0.0 6.73876 0,207625 5,002130-02 3.92496D-03 3,55635D 03 6 . 6 3 7 7 9 0 . 1 8 1 5 9 5 3,873690-02 2 . 6 5 9 4 3 D - 0 3 6,166100 02 6,43787 C,186080 4.054280-02 2,889910-03 5 , 2 6 3 3 4 0 02 3 . 2 1 7 2 4 0 . 4 5 5 8 1 9 2 . 3 4 7 9 4 D - 0 1 8.008980-02 0.0 3.11142 0,460726 2.418390-01 8.731860-02 C.O 2,81926 0,493508 2.771670-01 1.1~530-01 8 , 2 3 5 8 8 0 C2 2 . 6 0 8 1 3 0,5103653,020680-01 1.474090-01 1 . 2 4 9 9 9 0 02 2,53760 0.521653 3,154200-01 1.607790-01 1 . 0 4 4 9 4 0 02 1.24422 1.084!35 1 . 3 2 1 5 1 0 O0 2 . 5 7 8 4 9 0 O0 0.0 1,115E2 1,194441 1.617860 O0 4.03149D O0 C.O 1,01181 1.297486 1,911090 O0 5,67012D O0 I . I 6 5 8 3 0 02 2,07725 0,60q740 4 , 6 7 0 9 1 0 - 0 1 5.204420-01 1 . 8 ~ 8 6 0 0 Ol 2,047G8 C,619362 4 . 8 2 8 3 7 0 - 0 1 5 , 6 0 8 9 6 0 - 0 1 1.809690Ol 0.39C~8 3 . 2 7 7 6 7 0 1 . 2 4 0 1 8 0 O1 2 . 5 9 8 8 0 0 02 C.O 0 . 6 5 9 8 7 2 . 0 1 7 5 9 9 4.98476D O0 5 o 4 6 4 1 6 0 01 7,79426D 00

4 . 2 4 6 5 3 0 5 5 0 05

R 0"00026126 0.00027811 0"00029604 C.00031514 0.00033546 0.00035710 0.00038013 0.00040465 0.00043074 0"00045852 0.00048810 0.00051957 0"00055308

POT~R 72.89793181 72.89110012 72.883804~5 72.87601698 72.88770515 72.85883%20 72.84938670 72.83926278 72.82847986 72.81697254 72.80469239 72,7~156774 72.77780350 72o762E8091 72.74675738 72.729766C~ 72.711~358~ 72.69229092 72.~i185038 72,6~962817 72.62613264 72.60106617 72.57432489 72.54579826 72.51536881 72.48291153

R 0.00594622 C.00632972 0.~C673795 0.00717251 0*00763509 0.¢08|2752 0.00865170 0.00920968 0.00980386 C.0104359~ 0.01110900 0.¢1182547 0.01258814

POT~R 70.44596610 70.28301391 70.11045127 69.92780745 69.73459693 69.53031901 69.31445743 69.08647994 68.84583782 68.59196571 68.32428153 68.0421872¢ 67.74506988 0,00058876 0.01340001 67.43230467 0.00062673 C.01426423 6 7 . 1 0 3 2 5 8 5 1 0"00066715 C.¢1518420 6 6 . 7 5 7 2 9 6 1 3 0"00071017 0.01616349 66.39378771 0.00075598 0.01720595 66.01211842 0"00080473 0=C1831564 6 5 . 6 1 1 6 9 8 8 7 0.00085663 C.019~9690 6 5 . 1 9 1 9 7 4 8 9 0.00091188 0.02075434 64.75243463 0,00097069 C.02209288 6 4 . 2 9 2 6 0 8 9 8 0.00103330 0.02351775 63.81206316 0.00109994 0.02503451 63.31037603 0.00117088 0.02664910 62.78710977 0.00124639 C.02836782 6 2 . 2 4 1 7 7 3 3 7 0.00132678 72.44829367 0.03019736 61.67379091 0.00141235 72.41137426 0.C~214495 6 1 . 0 8 2 4 8 4 0 9 0.00150344 72.37200363 0.02421812 60.46707727 0.00160040 72.33002306 0.¢3642500 59.82672652 0"00170362 72.2~526428 0.03877421 59.16056495 0"00181349 72.2~754907 C.04127493 5 8 . 4 6 7 7 5 6 6 8 0.00193045 72.18688880 0.0~393693 57.74754246 0,00205496 72,132483~9 0,04677062 56,99927549 0"00218749 72.07472392 0.04976707 56.22243437 0.00232857 72.01318616 0.C8299~06 5 5 . 4 1 6 6 2 4 5 1 C.00247875 7 1 . 9 ~ 7 ~ 3 6 2 0 0.0564161~ 54.5815659~ 0.00263862 71.87782710 0.08005467 53.71707163 0.00280879 71.80349907 0.063~2766 52.82306587 0.00298995 71.72437924 0.06805085 51.89958409 0.00318278 71.64018130 C.07243976 5 0 . 9 4 6 8 4 2 2 3 0 "00338805 7 1 . 5 5 0 6 0 5 2 9 0.07711172 49.96531140 ¢.00360656 71.45533740 0.08208500 48.95582123 0.00383917 71.35404979 0.C8737903 47°91960578 0.00408677 71.24640051 0.0~301449 46.85827213 0 . 0 0 4 3 5 0 3 5 71.13205337 0.09901341 45,77360845 0.00463092 71.010577~6 C.105~9922 4 4 . 6 6 7 2 8 7 4 4 0.00492959 70.8~164~80 C.11219689 4 3 . 5 4 0 5 9 0 9 4 C.00524752 7 0 . 7 4 4 8 4 9 3 4 C.11943297 4 2 . 3 9 4 3 0 0 8 ~ 0,00558595 70,59976399 0 , 1 2 7 1 3 5 7 ~ 41,22889566

78

R R POT~R 3.08021685 0.13533528 40.04486018 3,27887377 0.14406366 38.84303966 3.49034296 0.15335497 37.62474446 3,71545074 0.16324551 36.39167890 3.95507672 0.17377394 35.14569346 4.21015726 0.18498140 33.88848529 0.19691168 32.62149985 42.52108200 0.20961139 31.34596921 0.22313016 30.0634127! 0.23752082 28.77621036 0.25283960 27.48817053 0.26914635 26.20438133 0.28650480 24.92995062 0.30498277 23.66839802 0.32~65247 22.42080~08 0.34559075 21.18709988 0.36787944 19.96805531 0.59160563 18.76675912 0~41686202 1 7 . 5 8 8 7 5 4 0 8 0.4437~731 16.44105490 0.47236655 15.33104485 0.50283158 14.26516172 0.53526143 13.24833300 0.56978282 1 2 . 2 8 3 6 3 5 7 8 0°60653066 11.37253~26 0o6456~853 1 0 . 5 ! 5 4 3 7 0 9 0.68728928 9.71201743 0.73161563 8.96172480 0.77880078 8.26350965 0.82902912 7.61571302 0.88249690 7.01569658 0.93941306 6.46003010 1.00000000 5.94490713 1.064494~6 5.46665577 1.!33t48~5 5.02215886 !.20623025 4.60886937 1.28402542 4.22481347 1.36683794 3.R6837578 1.45499141 3.53825585 1.54883030 3.23339107 1.64872127 2.95296784 !.7550~66 2.69638450 1.66824596 2.46315756 1.98873747 2.25272094 2°11700002 2.06419781 2 , 2 5 3 5 3 4 7 9 1,8961930~ 2°39887529 1.74676264 2.55358946 1.61352104 2.71828183 1.49393762 2.8935~5c~ 1,3~556562

POT*R 1.28630001 1.19443092 1o10874072 1.03305200 1.00056006 1.00000000 l . O0000000

RELATIVISTIC HARTREE-FOCK-SLATER

TU~GSTE~ NUCLEAR CHARGE= 74,0 SHELL (181/2) (281/2) (2P1/2) (2P3/2| (3 $ 1 / 2 ) (3P1/21 (3P3/2) (3D3/2 } (3D5/2) (481/2) (4P1/2) (4P3/2) (403/2) (405/2) (581/2) (5P1/'2) (5P3/2) (44:5/2) (4F7/2) (5D3/2) (681/2) TOTAL

2 2 2 4 2 2 4 4

6 2 2 4 4 6 2 2 4 6 8 4 2 T4

R 0.00001148 0.00001222 0.00001301 0.00001385 0.00001474 0,00001569 0, g0001670 0.00001778 0.00001803 0.00002015 0.00002145 0.00002283

0.00002430 0,00002587 0.00002754 0°00002931 0.00003120 0,00003322 0.00003536 0.00003764 0°00004007 0.00004265 0°C0004540 0. COC04833 0.00005144 0.00005476 0°00005829 0.~0006205

0°00006606 0o~0007032 0.00007485 0,00007~68 0.00008482 0.00009029 0°00000611 0.~0C10231 0.00010891 0°00011593 0.000123~I 0,0~013137 0°00013984 0°00014806 0.00015846 0°0C016868 0.~0017956 0,~0019114 0.~0020347 0.00021659 0.00023056 0. C0~24543

VALUES

EAOI~S= 6.2219 FERMI SURFACE TEICKNESS=0.5666 FERMI

EEERGY EIGENVALUES RYEEERGS ELECTRCM VOLTS 5.122048090 03 6,968700090 04 8°078412600 02 1.207662560 04 8,506287950 02 1.15730599~ 04 7,500657510 02 1.020486960 04 2 . 0 5 5 5 3 2 7 6 0 02 2e79661398C 03 1,887472650 02 2,567963170 03 I.668946650 02 2. 270651990 03 1,382175680 02 1.880491480 03 1.334306340 02 1.81536380~ 03 4 , 2 9 6 2 3 6 5 0 D 01 5.84515865~ 02 3 , 5 8 ~ 8 7 0 7 5 0 01 4 ° 8 8 4 1 2 6 8 5 0 02 3,080598560 Ol 4,19124676~ 02 1,~07709550 01 2.595496080 02 1 ° 8 1 2 7 7 1 3 5 0 01 2 . 4 8 6 3 2 9 8 0 0 C2 6 . 2 2 8 9 6 7 3 1 0 O0 8,474696890 Cl 4,08~655420 O0 5,564098890 01 3.32482456~ O0 4.523523550 01 3 , 3 0 3 3 4 9 7 4 0 00 4.49430641~ 01 3,128185900 O0 4.253269710 01 5,87~63566~-01 7.987175940 00 5,61100191£-01 7.63393642~ 00 3,22911554C 04

FCT~ 10.25391117 10.91072106 11.60896134 12,35111222 13.13977429 13.g7766816 14.86763235 15,81261900 16.81568694 17,87999125 19.00876865 20°20531768 21,47297236 22°81506797 24.23489701 25.73565339 27°32036191 28.99179018 30.75233885 32°60390576 34°54771829 36.58412729 38,71235472 40.93018541 43.23359201 45,61628041 48.0691415~ 50.57959546 53.13081443 55.70082227 58,26148470 60.77745752 63.20526743 6fi,49293341 67,58099396 09.40656242 70,91276079 72°06484324 72.86818582 73,37395047 73.66172661 73°81073288 73.88103~08 73.91056256 73.92046540 73.92145259 73.91853825 73.91389502 73.90838847 73.90232755

RADIAL EXPECTATION VALUES (BOHRUNITS) I/(R*R*R ) I/R R R*R RtR*R*R C°O 87.14106 C.016325 4.61873~-04 5,78786C-07 0°0 21.25035 0.076730 7.022430-03 8,606120-05 C.0 21.24009 0,063397 5,001420-03 5.158830-05 1.648680 04 17.83156 0°071347 6.195830-03 7.523340-05 0,0 7,81679 0.199664 4.571690-02 3.]5993~-03 C°O 7.74144 0,189442 4,1835!D-02 2.774120-03 3.74877D 03 6.85723 0.204148 4°836420-02 3.668390-03 6.51375D ~2 6,75735 ~,178372 3o736860-02 2.473330-03 5.533520 02 6.54791 0.182905 3,9~6188-02 2,69397~-03 0.0 3 ° 2 9 0 8 7 0,446631 2,25410D-01 7°374480-02 C,O 3.18526 C.450932 2 . 3 t 6 4 6 0 - 0 1 8 , 0 0 0 6 8 0 - 0 2 8.74428D 02 2.87745 0,483870 2.66398D-01 1.057440-01 1 . 3 3 8 4 9 0 02 2.66872 0.49878[ 2,683410-01 I.338250-01 1.11159D 02 2.59691 0 . 5 1 0 0 1 9 3o013118-01 1 . 4 6 1 5 3 8 - 0 1 0.0 1.285~7 1.052083 1.24389D 00 2.27581D 00 0.0 1,15877 1.153555 I.507620 00 3,~8045~ 00 1.287030 02 I,~4859 1.254621 1,7852]D 00 4.918870 O0 2.088900 01 2.15678 0.582333 4.217520-01 4.06486~-0! 1 . 9 9 0 8 2 0 01 2 , 1 2 6 0 8 0,591086 4,350970-01 4.353560-01 ~,319400 00 0,70623 1.877966 4.275030 O0 3.856930 01 0o0 0.40685 3°154416 1.148850 01 2o23345D 02

4 . 3 9 3 3 0 8 5 7 0 05

P POT*R 0,00026126 73,895801]4 0,00027811 73.88882007 C,00027604 73,88136365 0,00031514 73,87340380 0.00033546 73.86400755 0.00035710 73,85583916 0.00038013 73,84616039 0.00040665 73.83583038 0.00043074 73.82480556 0°00045852 73,81303947 0°00048810 73.80048252 0 . 0 0 0 5 1 9 5 7 73,70708185 0"00055308 73,77278107 0.00058876 73.757~200~ 0.00062673 73,T4123473 0"00066715 73,723~5675 0"00071017 73.70531330 0.00075598 73.68552679 0,00080473 73.664~1455 0.00085663 73°64108853 0.00091188 73.617854~7 0"00097069 73.5~221406 0,00103330 73.~6405062 0,00109994 73.53567864 0,00117088 73.50455102 0.00124639 7 3 . 4 7 1 3 4 c 0 6 0.00132678 73.43593713 0,00141235 73,3~817121 0"00150344 73,3~78984g 0.00160040 73.314956~0 0,00170362 73,26917472 0,00181349 73°22037008 0,00193045 73.10835058 0.00205496 73.11291282 0,00218749 73.003841~7 0,00232857 72.99091!~0 0"00247875 72,62388223 0,00263862 72,852503£1 0.00280879 72.77650934 0,00298995 72,695~2359 0.00318278 72,60955460 0"00938805 72,51799745 0°00360656 72.42063326 0,00383917 72.317129~8 0,00408677 72.20713770 0°00435035 72.0902g766 0.0046309Z 71°96623315 0,00492959 71,83456404 0"00524752 71.69405582 0,00558595 71,54671967

R POT$R 0.00594622 71.38971233 0.00632972 71.22338614 0.CC673795 71.04727880 0.00717251 70.86091320 0.00763509 70,66379735 0,00812752 70.45542347 C.00865170 7 0 . 2 3 5 2 6 8 1 0 C,0C920968 7 0 , 0 0 2 7 9 1 3 4 0,00080366 69,75743654 0 . 0 1 0 4 3 5 9 4 69,49863005 0o01110900 6 9 . 2 2 5 7 8 1 3 9 0 ° 0 1 1 8 2 5 4 7 68.93828401 0 . 0 1 2 5 8 8 1 4 68.63551695 0.01~40001 68.31684774 0 , 0 1 4 2 6 4 2 3 67°98163668 0.0I~18420 67°62924417 C.01616349 6 7 . 2 5 9 0 3 6 9 2 0,01720595 66,87039966 0.01831564 66.46274460 0.01949690 6 6 . 0 3 f i 5 2 0 6 8 0.02075434 65.58821920 0,02209288 65.12057176 0 . 0 2 3 5 1 7 7 5 64°63153884 0.02503451 64.12128603 0.02664910 63.58915173 0,02836782 63°03461118 0.03019738 62°45704805 0.03214495 61.8557429! C.03421812 61.22988493 0 , 0 3 0 4 2 5 0 0 E0.57860648 C,03877421 59,90103094 C.04127493 59.19632603 C.C43~3693 58,~6374574 C,0~877062 57,70266129 C.04976707 56.91256919 0.0~209806 56,09308885 C.05841614 55°24394772 0.06005467 54,36407124 0.06392786 53.45608801 ~,06805085 52o51735730 0.0724397~ 51°54963854 C,07711172 50°55167265 C.C0208500 49.52618043 C°C0737903 48,47388632 0,0~0!449 47.39~4813 C,CE90%341 46,29562756 C.10~g922 ~5.17298140 C.I]~19689 ~W.O2962SlC 0.119~3297 42,86621!7 & C°]27~573 ~i.68316&91

79

R POT*R R 0.13533528 40.48102985 3.08021685 3,27887377 0.14406366 39.26077052 0,15335497 38,02381498 3,49034296 3.715&5074 0°1632455! 36,77192600 3 .95507672 0,17377394 35.50694153 0.18~78140 34.23049422 42,52108200 0.19691168 32.94398952 0.20961139 31,64873545 0,22313016 30.34652722 0.23752082 29.04022783 0,25283960 27,73416111 0,26914635 2 6 . 4 3 3 6 4 5 4 9 0.28650480 25.14345117 0.30498277 23.86638~15 0.32465247 22,60304285 0°34559075 21,35357584 0°36767944 20.11957469 0,3g160563 !8.90509826 0°41666202 1 7 . 7 1 6 4 1 9 7 3 0.~4374731 16,56082193 0.47236655 !5,44549~75 0.50263156 t4.37633467 0°53526]43 13.35753231 0°56976282 12.391447!7 0,60653066 11,47896582 0 , 6 4 5 6 4 8 5 3 10°62013714 0.68728928 9,81449224 0.73161563 9.06140585 0.77860078 8°35969610 0,82902912 7.70743963 0.88249690 7.10169022 0.9394~306 6.53881371 1,00000000 6.01505037 1.064~94~6 5,52700879 1.133]48~5 5,07201862 1°20623025 4°6~803225 !,28402542 4.25356124 !.36683794 3.88742467 Io454991~1 3°54868087 ~.54663030 3.23653)26 1.64672!27 2.95029194 1.75~05466' 2.66932C68 1.8682a596 2,45289216 ~.96873747 2,24004209 2,11700002 2.0~9&2031 2.29353&79 1.67921687 2.~9887529 I,727249~6 2.5535%9&6 1.59110286 2°71820183 !.46838957 2,89~5950& ~.35~89070

POT*R 1.25474188 1.16043994 1.07290756 1.01158831 1.00000000 1,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

RHENIUM NUCLEAR CHARGE= 75.0

SHELL (1S1/2I (25112| (2Pl/2| (2P3/2) (35112) I3P122) (5P312) (3D3/21 (30512) (4S1/2) (4Pl/2| (6P3/2) (4D3/21 (40512) (5Sll2) (5Pl/2) I4P5t2I (4F7/21 15P312) 1503/2) (505/2) (6Sl12) TOTAL

~ 2 2 2 6 2 2 4 4 6 2 2 4 4 6 2 2 6 8 4 4 1 2

75

R 0,00007527 0.00008012 0,00008529 0.00009079 0.00009665 0,00010288 0.¢0010952 0, COC11658 0,00012410 0, G0~13210 0.000140~2 0.0CC14969 0.00C15934 0,00016962 0.0C018056 0.0001S221 0.00020460 0°00021780 0.00023184 0,00024680 0.00026271 0.00027966 0,00029769 0.0CC31689 0. CCC33733 0.00035909 0.00038225 0,00040690 0.000A3314 0.00066108 0.00C49:G81 0.00052247 0,00055616 0.00059203 0.00C63022 0.C0067~86 0.00071413 0,0CC7fl019 0oC0080921 0,00086140 0.0C091696 0.00097610 0, CC103905 0.C01106C6 0.0C1177%0 0.00125333 0.00133617 0.00142021 0.00151181 0.00160931

BA¢IUS=6,2573 FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGE~VALUES RYCEERGS ELECTRC~ VOLTS 5,28132263D 03 7,18539788D 0% 9 . 1 9 3 3 6 2 8 8 0 02 1,25078~600 04 8 , 8 1 5 1 6 1 9 4 0 02 1,19932923C 04 7 . 7 4 5 0 4 9 6 4 0 02 1 . 0 5 3 7 3 7 2 4 0 04 2,14020915D02 2.91181875C03 1°~68C86890 02 2.6776~125C 03 1 . 7 3 4 5 7 g 7 8 0 02 2 . 3 5 9 9 4 7 8 3 0 03 1,44158993D 02 1,961~2~340 03 1 . 3 9 0 5 6 2 2 9 0 02 1 , 8 9 1 8 7 6 5 0 0 03 A.525774350 01 6 . 1 5 7 4 5 1 7 8 0 02 3°79801409D 01 5 . 1 6 7 5 1 2 1 2 0 02 3 . 2 5 0 0 2 5 8 2 0 01 4 , 6 2 1 7 5 7 6 2 0 02 2o042151530 01 2 , 7 7 8 4 0 8 4 2 0 02 1.93~723238 01 2 , 6 3 9 0 5 1 6 5 0 02 6.70851239D O0 9.12686C25D 01 4 , 4 5 9 3 3 3 6 1 0 00 6 . 0 6 7 0 5 7 1 5 0 ~1 4 , 0 4 5 7 8 6 0 8 0 00 5 , 5 0 4 4 1 3 3 4 0 O1 3 . 8 4 ~ 6 5 4 5 3 0 00 5 . 2 3 4 8 4 9 6 2 0 Cl 3.605726910 00 4,90569963C 01 6.826290370-01 9.287372840 60 6.06771102C-01 8 , 2 5 5 3 0 2 8 8 0 DO 5.88401506Do01 8.005379018 CO

3,3~937562D 06

FET#R 59.26939466 61.78930700 64,21000244 68.50976273 68.59931650 70.62530263 71.93055143 73.08019720 73,87994425 74o38174~82 74°66604~42 74.81248229 74.88111399 76.90~65429 76,91898633 76.91963336 76,91649005 74.91166312 74.90598550 74.89975120 74.89306317 76°88586753 74,87820387 74.87002235 74,86128896 74.85196691 74,86201682 76,83139664 74.82006154 74.887~6567 74.7g505205 74.78127220 74.70656617 16.75087206 74.73412394 74.71625152 74°69717988 ~4,67682921 7%.65511451 74.63194521 74.607224~5 74.58085111 74°55271455 74.52269918 74.49068159 74.45653064 76.42010706 ~4.38126301 74.33984168 76.29567681

RADIAL EXPECTATION VALUES (BCHR UNITS) R R*R R*R*R*R I/(R*R*R) I/R C. 018016 4.468540-04 5.430010-07 C.0 88.81380 ~,0 21.70067 0.075377 6.78035D-03 8,030850-05 0.0 21.68982 G,062215 ~°820640-03 4.80125C-05 1.727240 06 1 8 . 1 0 3 5 6 0.070282 6.012~90-03 7.084850-05 0.0 7.98333 0 . 1 9 6 0 4 9 4 . 4 0 8 5 2 ¢ - 0 2 2.938670-03 0.0 7.90787 0.185889 ~.029080-02 2°573550-03 3 , 9 4 9 1 2 0 02 6,97611 0.200778 4 . 6 7 8 4 9 0 - 0 2 3 ° 4 3 2 0 0 0 - 0 3 ~,87607D 02 6,87724 0,175254 ~.606910-02 2.302920-03 5 . 8 1 2 9 3 0 02 6,657~7 G,179837 3 . 7 8 5 0 0 0 - 0 2 2 . 5 1 4 3 3 ¢ - 0 3 0,0 3.36585 0.437697 2.164710-01 6o794550-02 0.0 3.26047 0.~41425 2,2196~¢-0! 7.336000-02 9o279810 02 2.93635 0°474512 2,561a60-01 9.76020¢-'02 1o628080 02 2.73~03 0,487596 2.753990-01 1.216480-01 ! . 1 8 1 6 6 0 02 2,65284 0.&98782 2.880010-01 1.330240--01 C.O 1,32857 1,021468 1.17201D O0 2.013290 O0 C.0 1,20249 I,!1%961 1,40729~ O0 3.016#4C O0 2 . 2 8 8 2 6 ~ 01 2,23440 0,558158 3.8&2670-01 3,259330-01 2.180060 01 2,20298 0.566263 3.95876~-01 3.675760-0! I,%1748~ 02 1,08577 1,21%24~ ~.67075D O0 4,28532~ O0 1.099600 01 0.75179 1,759903 3.723720 OO 2.826240 O~ 8.6~9820 DC 0.72068 1,838028 4,08765~ O0 3.50668¢ 01 C,0 0.42278 3°040687 1.06806~ 01 1.936040 02

A,54332071C C5

R POT~R 0.00171310 74.26859228 0,00182359 74.19840167 0"00196120 74,16490782 0.00206640 74.08790237 0.00219967 74.02716537 0,00236154 73,96246489 0,00249255 73,893556~7 0"00265331 73.82018334 0,00282463 73,762C7501 0,00300659 73.658~4803 0~0320050 73°57050519 0.00340692 73,476%3539 0.00362664 73.376~1351 D,00386054 73.27010020 0,00410952 73o15714183 0.00437457 73°03717039 0,00%65670 72.90980347 0,00495703 72,7~464424 0.00527673 72.63128142 0,00561705 ?2,47928927 0"00597932 72.31822752 0"00636496 72.147~4127 0,00677546 71°9670608I 0"0072120~ 71.77600138 0"00767760 7t.5~3~6283 0.00817277 71°360%2918 0"00869986 71.134~6815 C "00926096 7 0 . 8 9 6 7 3 0 7 1 0,00985824 70.6454506~ 0,01049404 70.38064669 0.01117085 70°10111236 0,01189130 69.80683751 0,01265823 ~9.69699009 0.01347461 69.17092968 0,01434365 68.82801058 0~1826874 68.46758850 0.01625349 68.06902994 0.01730175 67.69!72153 0.01841761 67.2~508057 0.01960545 66.83856276 0.02086989 66.38166556 0 "02221588 65.90392266 0.02364868 65.40408846 0,02517389 64.88411C5% 0.02670747 64.361C9670 0.02852576 63.77527560 0,03036551 63,185~8393 0.03232392 62.57245310 0,03~0863 61,~3383439 0.03662780 61,26923880

R POT~R R C.03899009 6D.57778681 0.88741028 0.06150473 59,85865966 0,94464333 C.0A618156 59.11113595 1,00558759 C.04703102 58.33461602 1,07042113 C,05006426 57.52862396 I,~3945736 0.05329313 56o69280136 1.21294605 0.05673024 55.82680250 1.291!7435 C.C~0~8903 54.93073853 I,~7444794 0,00~28379 54,00429149 1,46309221 0,06862973 53,04765368 1,55745355 0.072~4307 52.06115883 1,85790068 0.C7754105 51.04545616 1.76482608 C.C8256201 50,00159585 1,87864759 0.C8786552 48.93101664 1.99980995 0°¢9353236 4 7 , 8 3 5 4 2 1 5 9 2.12878661 0.09956467 46°71650758 2.26608155 0.10598604 ~5,57565991 2.A1223125 C=11282156 4 4 . 4 1 3 7 9 2 9 3 2.5678¢680 C°12~09702 43.23141092 2,73341611 C,127fi4357 42.02893873 2.90970630 C.1~6C8877 4 0 , 8 0 7 0 3 3 1 5 3.09736624 Co16686575 39°56682507 3,29712920 0°15620878 38.30988227 3,50977576 0°16615640 57.03801571 3.73613685 C.17~74145 35.75302294 3.0770~697 29,38699264 0°18601130 34.45645037 0,108008~0 33.14968230 0.21077842 31.8341906~ C.22437246 30°5121985¢ 0°22884324 29.18721059 0o25A24730 2 7 . 8 6 4 0 9 9 7 7 0,270~4485 26.548226t& ¢.28809994 25.24369715 C.306~8079 23,95242693 C.22666000 22.67467615 0.3%751486 21.41113998 0.36~92764 20°16453088 0,39378593 18.93999524 C,%1918294 17.74447506 0.~621791 16.58532171 C.476~9~50 15.46926~6~ 0.80563114 14.40139095 0.55824155 13.38495674 0.57295514 12.42~50596 C.6C~0757 11.5113~88C ~.64924323 10.65426682 C.6~111582 9,84971276 C.73568897 9.09699350 0 . 7 8 3 1 3 6 8 3 8.39470753 C.83354481 7,74054233

80

POT*R 7.131~9917 6.56291741 6,03216202 5.53601803 5,07241399 4.63988947 4.23748295 B*86A35640 3.51990898 3.20347353 2,91436220 2.65176274 2,4]462853 2,20158485 2.01087900 1,64039810 1.68781983 1~55074064 1.42689317 1.31422292 1.21103293 1.11596711 1.03388473 1,00036932 Io00000000 I.¢0000¢00

POT*R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

CSkI~M NUCLEAR CHARGE= 7 6 . 0 SHELL (ISI/2) (29112) (2Pl/2) (2P3/2) (39112) (3P112) (3P342) (3D342) (3D5/2) (491/2) (4Pl/2} (4P3/2) 14D3t21 (405/21 15Sl/2l (5P1/2) (4F5/2) (4F7/2 } (5P3421 (503/2| (5D5/2) (69142) TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 2 6 8 4 4 2 2 76

R 0.00007527 0.00008012 0,00008520 0,00009079 0.00009665 C. CCC10288 0~00010952 0.00011658 0,00012410 0.00013210 0.CC014062 0.00014969 0o00015934 0.00016962 C. 00015056 0.00019221 0.00020460 0. CCC21780 0.CCC23184 0,00024680 0.00026271 0o000279~6 0.0002~769 0.00C31689 0.00033733 0.0003~909 0, C0038225 0. CCC4C690 0°C0063314 0,00C4~I(8 O. OCC4~CCI 0.00052247 0.00055618 0o00059203 0°CCC63022 0.00067086 0.00C71413 0. OCCTEOI~ 0°0008092t Q.OGC8E140 0.000916~6 0.0CC97610 0°00103905 0.00110606 0.0011774G 0.00125333 0.00133~17 0.CC142021 0,00151181 0°C0160931

R~CIUS= 6 . ] 1 5 5

FERMI SURFACE THICKNESS=O,5666 FERMI

EkERGY EIGENVALUES RYCBERGS E L E C T R C NVOLTS 5,4437~8850 03 7,406383620 06 9,518062800 02 1.29495828D 04 ~,13169045C 02 1 . 2 4 2 3 9 3 8 9 0 04 7,9956~5170 02 1 . 0 8 7 5 8 6 2 1 0 04 2.22728493D 02 3 . 0 3 0 2 5 7 9 6 0 03 2 . 0 5 1 0 5 5 8 7 0 02 2,79052305D C3 1.80173081D 02 2 , 4 5 1 3 0 8 8 2 0 C3 1 , 5 0 2 4 6 7 5 8 0 02 2 . 0 4 4 1 5 2 6 2 0 03 1.44808530C 02 1°97016350C 03 4 , 7 6 3 2 6 ~ 8 0 0 01 6 . 4 8 0 5 7 1 4 6 8 02 4 . 0 1 3 7 8 9 3 7 0 Ol 5 , 4 6 0 8 8 0 8 5 0 C2 3 . 4 2 4 5 4 0 7 0 0 01 4,65919035C 02 2°15127386D 01 2 . 9 6 7 6 8 8 5 2 0 02 2°C708775~C 01 2.81749105D 02 7,197294660 00 9 , 7 9 2 1 3 5 3 1 0 01 4.83687632C O0 6.58071~340 O1 4 , 8 2 9 1 2 ~ 5 5 0 CO 6 . 5 7 0 1 6 8 8 2 0 O1 6.608523560 O0 6 . 2 7 0 0 3 4 5 6 0 Ol 3°887558358 00 5 , 2 8 9 1 3 9 7 6 0 01 7.797909050-01 1,06092592C Ol 6.~07629990-01 9o398037830 CO 6.153296010-01 8 . 3 7 1 7 4 3 8 2 0 O0

3 . 4 5 2 0 3 8 4 3 0 04

FCT~R 59.70173172 62.26900079 64.75233571 67,10053463 69.25372667 71,14744287 72.72145370 73,93566040 74,78~45276 75.33048957 75.63936171 75.79931708 75,87462764 75.90617266 75.91672550 75.91779301 75.914733~5 75.90985642 75,90407448 75.8~771181 75.89086119 75.88353139 75,87570222 75.86734334 75.85842001 75.84859458 75.53872676 75.82787354 ~5°81628904 75.8C3~2435 75.7~072719 75.77664198 75,76160935 75.745566CI 75.72844452 75°71017299 75*69067682 75,66986838 75,64766~77 ~5,623~7742 75.5~870181 75,57173507 75°56296569 75°51227505 ~5°47953710 75°46661791 75°4C757528 75.38765830 75°32530693 75.28815~56

4.696601840

RACIAL EXPECTATION VALUES (8CHR UNITSI II(R*R~R) I/R R R*R R~R*R~R 0.0 90.51299 0.017714 4.32427C-04 5.09703D-07 0.0 22.15946 0°074056 6 ° 5 4 8 3 3 0 - 0 3 7 , 4 9 8 2 2 0 - 0 5 C,0 22°14827 0°061062 6,647460-03 4,470840-05 1 . 5 0 8 6 0 8 06 1 8 . 3 7 6 2 9 0°06~247 5,83686C-03 6°677260-05 C,0 8.15243 0,192535 4.252700-02 2,73491D-03 C,O 8.07690 0 . 1 8 2 4 3 5 3,88179D-02 2°389330-'03 4,15768C 03 7°09540 0.197511 4.527860-02 3.213920-'03 7 . 2 5 3 5 4 0 02 6,99747 C.172237 3o483390-02 2o14668D-03 6 , 1 0 1 7 5 0 C2 6,76807 0.176869 3.660280-02 2,34938C-03 C°O 3.44220 0°429013 2,079560-01 6,264490-02 0.0 3.33706 0.432198 2°127640-01 6°731860-02 9 . 8 4 3 3 3 0 02 2*~9589 0°465431 2,46393~-0~ 9°016648-02 1.524890 02 2.79196 0°476811 2.63211 D-01 1.107420-01 1 . 2 5 5 1 9 0 02 2.71130 0.487949 2,75463C-01 1,21259C-01 C,O I,37156 0°992492 I,I06050 00 1.787488 O0 C.O 1.24640 I°078930 1,316940 O0 2,629400~00 2,~96760 C1 2.31029 0,536625 3,527660-01 2,670160-01 2,37745D 01 2.27798 0°544234 3o63079D-01 2.838940-01 1.55555D 02 1.12271 1o176763 I°56816C 00 3o758360 OC 1o276200 ~1 0.79481 1,663139 3.~0624D 00 2.170950 Ol 1.006010Cl 0.76211 1.735483 3.62127D 00 2°677678 Ol 0.0 0.45747 2°941860 I°00006~ 01 1.700620 02

C5

P POTtR 0,00171310 75.23201255 0 ~0182359 75.18069981 C,00194120 75.12601237 0,00206640 75,06773791 0.00219967 75.00565241 0,00234154 74,93951968 0,00249255 74.86909102 0°00265331 74.79410486 0.00282443 74.71~28~42 C,00300659 74.62934742 0,0C320050 74.53895583 0.00340692 74.44288569 0,00362664 74°34071684 0.00386054 74.232134~8 0.00410952 74.11678103 0.00437457 73o99~282¢7 0.00465670 73.86425030 lCe00~95703 73°72628548 0~00527673 73.57996488 0~0561705 73.424~6315 0.00597932 73.26053227 0,~0636496 73.08651145 0.00677546 72.90232484 0.00721244 7 2 . 7 0 7 4 8 1 3 1 0.00767760 72o501474C1 0.00817277 72,28377998 0,00869956 72.C~385955 0.00926096 71o81115801 0.00985824 71.55509515 C.01049404 7 1 . 2 8 5 0 8 5 3 2 0,0!117085 71.000~1765 0°01189130 70o7C036838 0.01265823 70.38519915 0.01347461 70.053182~I 0°01434365 69,7q4C0841 0,01526874 69.337C3785 0,01825369 68,96176598 0,01730175 68o56763G05 0°01841761 68°12349S76 0,0196G545 67.67943371 0°02086989 67.21673082 0.02221588 66.72892195 0o02~66868 66°221~5132 0.02517389 65.69214673 C.02679767 65°14018492 ~.02852576 64,5~505~75 0.03038551 63.96EC6616 0°03232392 83.34239340 0,03440863 E2o~9317~98 0,03662780 62o01749325

R 0.03899009 0,04150473 0.C4418156 C.04703102 C.05006426 C,05329313 0°05673024 0.08038~03 C.0~428379 C.06842973 C.07284307 0=0775410fi 0°082542~1 C.08786552 Co09353236 C.C~956467 C.10598604 C,112~2156 C,12009792 C.12784357 0,136C8877 0.14486575 C°15~20878 C.16415440 0.17476145 C.I~ECII30 C.19800800 Co21077842 C°22437246 C.23884324 0,25424730 Co27084485 0.28809~4 C.3C8~@C79 0,32646000 C°36751486 C,~E992764 C°39378593 C,419182~4 C°6&621791 C.47499650 C°5C56~I14 ~.53824155 0°57295514 0.6C9~0757 0.64924323 C°6~1]1582 C.7~568~97 C.7~313683 C.8~364481

PQT*R R 61.31447937 0.88741028 60.58332023 0.94464333 59,82331043 1,00556759 59.03386779 1.07042113 58.21453138 Io13q45736 57.36495310 to21294605 !.29117435 56.48458439 55.5741739~ 1.37444794 1.46309221 54,63279083 53,66087154 1,55745355 1~65790065 52.65880924 51.62733628 1.76482608 50°56759426 1.87864759 49°48108933 !.99980995 48.36952684 2°12878661 47,23~52028 2.2660815~ 46,07750398 2.41223125 44.89864326 2°56780680 43.698~6299 2°73341611 42.47871316 2.90970630 41.2386537~ 3.09736624 39.98003750 3.29712920 38,70451688 3,50977576 3.73613685 37.413~1376 36oi09~8138 2 9 , 3 8 6 9 9 2 6 4 34°79421673 33.4880326~ 32.133114q4 30.79209475 29.448~9015 28°I08~9310 26.77730068 25.45739214 24°15061248 22.85724077 21.57862495 20.31840030 19,0824558~ 17.878C6768 16o71246134 15.59177314 14o5204292] i3,5008864! 12,5341001~ 11°620~3106 10.758~7269 9,948biC36 ~.190~2!77 8.48100968 7.81894141

81

POT*R 7°20030472 6,62138671 6°07901028 5.57080059 5.09527898 4°65151871 4.23895923 3.85711317 3,50547065 3.15339538 2°89007454 2°62445063 2°38516613 2.17051561 1o97848876 !,80679486 1,65305646 1.51439624 1o39012345 1o27677754 !.17325724 i°07827631 1°01296499 1.00000000 1.00000000

PCT~R

LU, CARLSON, MALIK, TUCKER, AND NESTOR

NUCLEAR CHARGE= 77°0

SHELL (1SI/21 (2Sl/2) (2Pl12) (2P3/2I (351/2) {3P1/2| (3P3/2) (3D3/2) |305#2| (451/2) 14Pl/2I (4P3/2) (403/2I (405/2| (55112) (4F5/2} (4F7/2) (5P112) (5P3/2) (503/2) (505/2) (651/2) TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 6 8 2 4 4 3 2 77

R 0.00007527 0.00008012 0.00008520 0.00009079 0.000¢9665 0.00010288 0.00040992 0.00011~58 0.00012,10 0.00013210 0°00014062 0°00016969 0°00015934 0°00016962 0,00018056 0.0¢019221 0. CC02~460 0.00021730 0°00023164 0°00024680 0°00026271 0.00027066 0,00029769 0°00031689 0,00033733 0°00035909 0.00038225 0.00040600 0,00043314 0.00046108 0°00~04~0~1 0.00052247 0°00055614 0.00059203 0*00063022 0°00067086 0°0~071413 0.00076~19 0°0008~921 0.00086140 0,00091696 0°00097610 0°00103905 0.001106(6 0. C0117740 0°00129333 0.00133417 0,00142021 0, C0151181 0.00160931

R~DIUS= 6.3270 FERMI SURFACE THICKNESS=O,5666 FERMI

EkERGY EIGE~VALUES R¥CEERGS ELECTRC~ VOLTS 5 , 6 0 9 4 3 2 9 1 0 02 7 , 6 3 1 8 0 1 7 6 ~ 04 g,85065176D 02 1°340210720 ~4 9.4559S725D 02 1.286616790 04 ~.246557760 02 I°121968920 C4 2.316783760 02 3.15205380D 03 2 . 1 3 6 3 8 0 6 9 0 02 2 . 9 0 6 6 0 ~ 7 0 03 1.87035804~ 02 2 , 5 4 4 6 7 8 2 2 0 03 1o56476810~ 02 2 , 1 2 8 9 1 3 9 4 0 03 I.5~6888680 02 2.050167250 03 9. CC8473200 Ol 6°814178050 02 4.236898660 01 5°764427740 D2 3.60372254D 01 4.90297263~ 02 2°324673700 01 3.162788320 05 5°205812450 01 3.00107~38~ 02 7°6~463275D O0 1.046877870 02 5.649507260 O0 7.686324110 01 5°404979030 O0 7 , 3 5 3 6 3 E l l d O1 9°221039670 00 7°10338111D ~1 4o16882~.520 O0 5°671838030 01 ~.766451390--01 I°192705010 Ol 7°73558328~-01 I ° 0 5 2 4 4 9 3 1 0 01 6,387233770-01 8 . 6 9 0 0 2 3 1 6 C 0C

3°567150320 04

RADIAL EXPECTATION VALUES (BOHR UNITSI I/(R*RtRI 1/R R R,R R~R*R~R C.O 9 2 , 2 4 2 1 3 0.017420 4.18554~-04 4.786781-07 C,O 22.62751 0.072766 6°325710-03 7°00443D-05 C.O 22.~1589 0.059936 4.481460-03 4.16920~-05 1.892850 04 18°64979 0°06823~ 5°66850D-03 6.297970-05 0°0 8.32428 0°189114 4°I03750-02 2.547030-03 0.0 8 , 2 4 8 6 3 0.179077 3.7~1220-02 2.219930-~3 4.374700 03 7.21512 0°194340 4.384080-02 3.012480-0~ 7.646660 02 7.I1805 0.169316 3°365880-02 2.00~200-03 6.400180 02 6.87819 0 , 1 7 ~ 9 8 3.54161~-02 2°197700-03 0,0 3.51990 0°420572 I°9~845~-01 9°779920"05 0°0 3.41499 0.423248 2.040298-01 6.18271~-02 1°043970 03 3.05603 0.456626 2.971190-0I 8°337700-02 1.627060 02 2.85444 0.466423 2.517430-0! 1.009760-01 1.332190 02 2°77017 0.477516 2°626640-01 1°I0717~-01 ~°0 I°41489 0.965061 1.045440 O0 1°59259D 00 2.714660 Ol 2.38473 0 , 5 1 7 2 3 4 2.258480-01 2.22496~--01 2 . 5 8 3 2 6 0 01 2 ° 3 5 1 3 8 0.524~54 3.351560-01 2o360570-01 ~,0 1.29046 1.045239 1.23532U O0 2.304350 O0 1,701230 02 I°15936 1.~41915 1.47587~ O0 3*916410 00 I°463330 01 0°83623 1.586398 5°97207D O0 ].718720 01 1 . 1 4 8 4 5 0 01 0 ° 8 0 1 7 9 1,648~35 3.251350 O0 2.112990 Ol C,O 0,45153 2°~54120 9.42029~ O0 1.514870 02

4 . 8 5 3 2 1 9 0 3 0 05

FCT*B R 60,4156g776 0,00171310 63,01934304 O,00182359 65.53924685 0.00194120 67.92371635 0.00206640 70.I1221755 0.00219967 72.03937~39 0,00234154 73.64374890 0.00249255 74.88379808 0.00265331 75.75762313 0.00282%43 76,31245216 0,00300659 76.62968329 0,00320050 76.7S413660 0,00340692 76°87162185 0,00362664 76,9~I0676 0,00380054 76,91500068 0,00410952 76.91613848 0,00437457 76.Q1303283 0.00465670 ~6.9¢805879 0 ,00495703 76,9£215660 0.00527673 76°8~56595~ 0.00561705 76°88866324 0.00997952 76.88117686 0.00636496 76°87317983 0.00677546 76.86464112 0,00721244 76.85552519 0.00767760 76.84575354 0°00817277 76°83540494 0,00869986 76.82631540 0,00926096 76.81247798 0,00985824 76.75984262 0,01049404 76.78635593 0.01117085 76.771960S9 0.01189130 76°75659710 0.01263823 76.74019953 0.0134746I 76.72264933 0.01~34365 76,704022~7 0,01526874 76.68409215 0.01623349 76°66282~43 0.01730175 76°64012795 0.01841761 76.6159~112 0,01960545 76.59007226 0.02086989 76°56250422 0,02521388 76.53309508 ~.02364868 76.50171768 0.02917389 76.46824931 0.02679747 76°43255121 0,02852576 76.39447825 0.03036551 76,35387642 0,0~232392 7~.31058245 0°03440863 76.26442333 0.03662780

POT*R 76,21521590 76,16276639 76.106870C2 76.04731091 75.98385973 75.91627727 75.84431007 75.76769209 75.686|4395 75,59937270 75,50707192 75°408S1954 75°30458169 75°19370851 75,07593612 74.99088612 74.818165~3 74°67736680 74.52806773 74.3~83141 74°20220609 74°02472507 73°83690636 73.63825243 73.42824974 73°20636825 72.97206092 72.72476327 72.463893C5 72°18885038 71.899~1832 71.59376446 71.27244398 70.93440193 70.978~8320 70.205~3638 69.813~2516 69°40203763 68,970~96~0 68.51916229 68.04663445 67.59273908 67.03700767 66.45894534 ~5.~3799662 ~5,393~1648 64.7~475781 64.11~88110 63.4~0~8598 62.76415666

R C,038g9009 0,04150473 C.04418156 0°04703102 C.C~006426 C.09329313 0.05673024 ~.06038~03 e.06428379 0,06842~73 0.07284307 0.07794105 0,08296201 C.08786552 0.C9393236 0.09996467 C.10598604 0°I]282196 ~°12009792 0.12784357 0.1~608877 0.14486575 0°19420878 0.16419440 0.17474145 C.18601130 C,1~800800 C.21077842 0.22427246 C*23884324 C.29424730 0.27064485 C°26809994 0.306£8079 0.~5646000 C°3~791486 0.36992764 0.~378593 0.41918294 0.44621791 C.49~9650 C.5C563114 ~.5~8~6155 C=972~5514 C.609~0757 Co6~924323 C.69111582 C.73568897 C,78213683 C.8~64481

POT*R 62.04951526 61,30626372 60.53371301 59.73129759 58.89856999 58.03519099 57. i4091865 56.21561090 55.25925748 54,27203510 53.25440273 52,20717919 51,13159304 50,02920255 48,90160172 47.75056885 46.576~1243 45.38135404 44°16426918 42.92615806 41.66789544 40.39084793 39609673409 37.78736807 36.46445330 35,12945128 33.78385955 32,42962590 31,06983328 2S.70897975 28.35244089 27°00508&08 25.66972809 24.54730187 23.03832466 21.74490408 20.4715540~ 19.2247565& 18.011S3561 16.83998729 15.71447147 14.63896764 I~.61524420 12.64376519 11o72428189 10,85652359 10.04006388 9.27412687 8.55685900 7.88530307

82

R 0,88741028 0.94464333 !,0055675g 1.07042113 1.13945736 1.21294605 1,29117435 1,27444794 1.46309221 1.55745355 1.65770068 1.76aR2608 1.87864759 1.99980995 2.12878661 2.26608155 2.41223125 2.56780680 2.73341611 2.90970630 3.09736624 3.29712920 2.50977576 3.79613685 29.38699264

POT~R 7.25582707 6,66492392 6. t 0 9 0 2 1 4 8 5.58907612 5,10152352 4.64683898 A,22480594 2,83513269 3°47735084 3.15073750 2.85a27355 2.58662728 2°34613346 2.12080379 1.9~839846 1.76649710 1.61265889 I~47450267 [.34986605 1.23683}42 1.13384698 1.0a328523 !.00148329 1.00000000 1.00000000

PO T~R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

PLATINUM NUCLEAR CHARGE= 78,0 SHELL (181/2) (251/2) (2P1/2I (2P3/2) (351/2) (3Pl/2) (3P3/2) (3D312) (3{)5/2) I451/2I (4Pl/2) I4P3/2) 1403/2) (4D5/2) (55112) l,~;F5/2) (4F7/2) (5Pll2) I5P3/2) I503/2I (5D5/2I (651/2) TOTAL

G 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 6 8 2 4 4 5 1 78

R 0.00007527 0.00000012 0.00008529 0.00C09079 0.00009665 0.00010288 0~00010952 0.00011658 0.00012410 0.00013210 0.00014062 0,00014969 0.00015934 0.00016962 O. 0~018056 0,00C19221 0.00020~60 0°00021780 0.0002-3184 0J00024680 0.00~26271 0.00027966 0,00029769 0.00031689 0.00033733 0.GG035909 0. C0©38225 0.00040690 0.00043314 C. 00046108 0,00049081 0°00052247 0,00655616 0,00059203 0.00063022 0,00067086 0,00071413 0.00¢76019 0.00C80921 0°C0086140 0.000916~6 0. C0097610 0°00103905 0,00110606 0°00117740 0.00125333 0.00133417 0.00142021 0.00151181 0°00160931

8ACIUS=6.3499 FERMI SURFACE T~ICKNESS=O,5666 FERNI

ENERGY E|GENVALUES R¥¢8E8GS ELECTRC~ VOLTS 5.77816624D 03 7,86136852D C4 1.018888900 03 1.386228~20 04 5.785835470 02 1.331392270 04 8.50122121D 02 1°156616650 C4 2.406327340 02 3.273880530 C3 2.221694640 02 3.022682200 03 1.~3805496D 02 2*636781910 C3 1.626C74660 02 2° 21232~36C C3 1.564531250 02 2.1285917~C 03 5°23~510570 Ol 7.125790260 02 4.443495300 O1 6°045508660 02 3.7635~2140 01 5o120480C10 02 2.448372670 Ol 3.331084470 02 2,320536450 O1 3.157159450 02 7.~7540898D 00 1.085078320 02 6°26772210D O0 8,527423950 O1 5,~97711690 O0 8.160066680 O1 5.394150530 O0 7.338903620 C1 4.241203510 O0 5.770284610 O1 8,077187640-01 1°09892561D 01 6.~61684040-01 9°471579980 O0 5.94704025C-01 8o091126680 O0 3,68473800004

PCTtR 61.05653095 63.69908706 66.25940901 68.68550632 70.91632262 72.88553937 74°53012234 75.80618252 76.70922098 77,28489~06 77.61507543 77.78661407 77°86757449 77.90159616 77.91308427 77.91439137 77.91127419 77.9~62136fl 77.90019228 77.89355875 77~88641351 77.87876679 77,87059778 77*86187479 77.85256149 77.84261847 77.83200356 77.82067177 77.80857506 77.79566225 T7.78187871 77.76716622 77.75146269 77.734701~5 77.71681345 77.69772205 77o67734765 77°65560498 77.63240320 77.60764564 77.58122940 77.5530~502 77.52297612 77°49089895 77.45668206 77.42018587 77.38126221 77°33~75393 77.29549447 77.24830738

RADIAL EXPECTATION VALUES (BOHR UNITS) 1/(R~R~R) 1/R R R*R R~R*R~R 0.0 94°00109 0.017131 4,05210D-04 4.49754D-07 0.0 23°10500 0,071506 6.11203D-03 6°54636D-05 0.0 23.09309 C.058835 4.322250-03 3,882260-05 1.98007~ 04 18.92409 0,067258 5.50700D-03 5.94469~-05 C.O 8,49894 0°185784 3o96132D-02 2.375660-03 C.O 8,42314 0,175811 3.60697D-02 2,06400D-03 4°600~70 03 7.33526 0°19t263 4.246770-02 2o82623D'03 8.055860 02 7.23897 0.166487 3,25401D-02 1.871320-'03 6,70831DC2 6.98832 0.171218 3.428640-02 2o058080"03 0°0 3.59895 0.412369 1.92118D-0~ 5.33673~-02 C.O 3.49427 0,41~564 1,95732D-01 5.68326D-02 1.10578D 03 3.11673 0.448089 2.28301D-01 7.71763D-02 1.73475D C2 2.~1739 0.456423 2.409570-0~ 9,223580-02 1,41273D 02 2.82939 0,467477 2,52569D-01 1.012810"01 C.O 1.45588 0,94~742 9,9~552D-01 !°~3802~ O0 2,94146D 01 2.45751 0.499801 3.0Z867D-011,888520~O~ 2°7~685D Ol 2.42297 0.506737 3 . 1 1 4 2 5 D - O 1 2 . 0 0 1 5 6 D - 0 1 0.0 1.33056 1,016825 1,16937~ O0 2.065520 O0 1.83583D 02 1.19031 1.114510 1°406620 O0 3,018280 O0 1.576380 01 0.85543 1o554728 2.899780 O0 Io706140 Ol 1.219670 O1 0°81637 1.631711 3.220730 O0 2,19021D O1 0°0 0.44227 2.918145 9.91795D O0 1.72414D 02

5,0131~6590 05

R 0°00171310 0.00182359 0.00194120 0.00206640 0.00219967 0`00234154 0`00249255 0,00265331 0,00282443 0 `00300659 0.00320050 0.00340692 0.00362664 0,00386054 0.00410952 0,,00437457 0.00465670 0`00495703 0.00527673 0.00561705 0.00597932 0.00636496 0,00677546 0`00721244 0.00767760 0`00817277 0.00869986 0.00926096 0.00985824 0.0iC49404 0.01117085 0,01189130 0.01265823 0.01347461 0°01434365 C`01526874 C`01625349 0°01730175 C`01841761 0.01960545 0.02086989 0.02221588 0.02364868 0.02517389 0`02679747 0.02852576 0.03036551 0,03232392 0`03440863 0`03662780

PQT~R 77.19800592 77.14439258 77.06725869 77.026383~7 76.961~3614 76.89247049 76.81892956 76.74064277 76.65732610 76.56868184 76°47439834 76.37414979 76°2~759608 76,15438268 76,03414051 75.906485~0 75.77102056 75.627~3145 75.474990fl3 75°31355607 75,14256955 74.96155847 74o77003453 74°56749355 74.3~341503 74.12726163 73.088~7862 73°63~49347 73.37071560 73°09053662 72.79533108 72o48445838 72.15726570 71.81309275 71,45127621 71.07116789 70.67212441 70.25353685 69.81482915 69.35546371 6~.87493809 68°37277C81 67.84847719 67,30153629 66.7~135756 66.13725576 65°51844408 64.87405009 64°20315137 63o50~824~4

R 0.03899009 0.04150473 0.04418156 ¢.04703102 0.05006426 0.05329313 0.05673024 D,06038903 0.06~28379 0.0~842973 0.07284307 C°07754105 0°08254201 0.08786552 0.09353236 C.09956467 C°I0598604 O. 11282JL56 0.12009792 0.I2784357 0.13608877 0.144~6575 Co15420878 0.16415440 C.17474145 C.18601130 C.19800800 C,21077862 0.224~7246 C.22884324 C°25424730 0.27C64485 0°28809994 Co~0668079 0.~2846000 0,34751486 0.3~2764 C.39378593 0.41~18294 C.44621791 C.47499650 C.5C58311~ 0°53824155 0.57295514 C,60990757 0.64924323 0.69111582 0°73568897 C.78313683 0°83364481

POI*R 62.77819511 62.02247594 61.23699369 60.42119728 59.57465006 58.69701947 57°78806931 56.84766790 55.87582913 5~, 87277498 53.83903443 52,77551214 51.68351354 50.56462780 49.42049025 48.25248359 47.06152890 45.8481436~ 44.61268168 43.35571356 ~2.07823042 40.78169708 39.46787336 38.1385~10 36°79535667 55.43975757 34.07336435 32.69844072 31.31853111 29,93854074 28.56386952 27.19891828 25.84587~84 24.50544003 23,17856243 21,86816054 20.57953682 19°31959452 18.09571~58 16.91431287 15.78019025 14.696C9293 13.66306623 1Z.6811~287 ii°74996299 10.86940255 10.03922927 9.25869965 8.52581582 7.83747868

83

R 0.887%1028 0.94464333 1.00556759 1.07042113 1.13945736 1.21294605 1.2g117435 1.37444794 1.48309221 1.55745355 1~65790068 1.76482608 1.87864759 !.99980995 2.12878661 2.26608155 2.41223125 2.56780680 2.73341611 2°90970630 3.09736624 3.29712920 3.50977576 29,38699264

POT*R 7.19020355 6.58100130 6o008013~8 5.47040049 4.06812785 4.50140400 4.07039063 3.67489520 3.31428520 2.98744884 2.69283285 2.~2850994 2.19225599 1.98163592 1.79411208 Io627122/~ !.47820862 1434506882 1.22568081 Io11831018 1.03075799 1.00001143 1.00000000 !.00000000

POT~R

LU, CARLSON, MALIK, TUCKER, AND NESTOR

GOLD NUCLEAR CHARGE= 79~0 SHELL (1S1/2) (2Sl/;I (2Pl/2) (2P312) (35112) 63Pl/2| 13P3/2) (3D3/2) 6305/21 (4S112) (4P1/2} (4P3/2) 6403/2) (405/2) (5S1/2) (4F512) (4F712} (5P1/2) 15P342) (5D3/2) (505t2) (681/2} TOTAL

C 2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 6 8 2 4 4 6 I 79

R 0,00007527 0.00003012 0,00008529 0.00009079 0, C0009665 0.00010288 0. C0010952 0,00011658 0,00012410 0o08013210 0°00014062 0°0001496~ 0°00015934 0.000169E2 0,~0018056 0o00017221 0.00C20460 0.o00217EC 0.00023184 0°00C24680 0°00026271 0°00027966 0.00029769 0.00631689 0.00033733 0°00035909 0.00038225 0. C0040690 0.0004~314 0.00C4EIC8 0.00~49081 0°00052247 0°00055616 0.~0¢59203 0°~0C63022 0=C~C67086 0,00071~13 0.0~76~19 0.0008092t 0,00086140 0°0009~696 0°00~97610 0,001~3905 0,001106f6 0. C~I~7740 0.00125833 0°001334|7 0,60142021 0°00151~8~ 0.0016Cg31

RADIUS= 6 . 3 7 2 6 FERMI SURFACE THICKNESS=O.5666 FERMI

EhERGY EIGENVALUES ~¥C8ERGS ELECTRCh VOLTS 5.95046507D03 8°09578624004 t . 0 5 3 7 6 7 1 3 0 03 1 , 4 3 3 6 8 ~ 7 9 0 04 1°~1260902~ 03 h 3 7 7 6 8 4 9 5 0 C4 8 . 7 6 2 4 1 9 4 1 0 02 1 , 1 9 2 1 5 3 4 5 6 04 2 . 5 0 0 6 5 4 5 8 0 02 3 , 4 0 2 2 1 5 5 8 ~ 03 2 . 3 1 1 7 3 5 6 6 0 02 3 , 1 4 5 1 8 ~ 7 2 ~ 03 2 . ~ 0 9 5 1 2 3 8 0 02 2,73400188D 03 h 6 9 1 0 9 7 6 5 0 02 2,300789080 03 I°625717040 02 2°2~1836810 03 5°4972~5690 01 7o479113260 02 4°68G40555D Ol 6,367832160 02 3,~5{85475~ 01 5°375258420 02 2,59913584D Ol 3 ° 5 3 6 2 0 2 2 9 0 02 2,4617~654D Ol 3°3493~8050 C2 8 , 4 8 3 2 7 6 4 9 ~ O0 1 , 1 5 4 1 7 6 2 2 0 02 7,14~713020O0 9,72739906C 01 6,852~639CC O0 9,32298270EOl 5.785438160 O0 7,87126218~ Ol 4,51467055D O0 6 , 1 4 2 3 4 4 7 3 E Cl 8,S59q4032D-01 1 , 2 1 9 0 2 6 7 6 0 01 7,6871g199C-01 1.045865530 Ol 6,142120030-01 8,356538570 CC 3o80484388~

04

FCT#R 61,69511457 64.37648379 66.~7714741 69.44483099 71,71797634 73,72935319 75.41436840 76.72680879 77,65~53776 78,25653067 78*6000Z950 78,77888166 78*86343791 78.89905315 78.91115993 78,91264610 78.90952101 78,90437517 78,89823484 78,89145493 78,88417082 78,87636334 78.86802205 78.85911443 78°84960333 78.83944845 78,82860666 78,81703195 78,80467522 78,79148410 78.77740277 78°76237167 78.74632734 78~2920214 78°71~92395 78,6~141596 78°67059633 78,64837790 78.62466789 78.59936751 78°57237167 78°54356859 78.51283941 78.48005783 78°44508967 78°40779248 78.56801512 78.32559731 78.28056920 78°23215093

5,17660~24~

RADIAL EXPECTATION VALUES (BONR UNITS) II(R*R*R) I/R R RtR RtR$R*R C.O 95.79124 0.016849 3°92367D-04 4,227710-07 0,0 2 3 , 5 9 2 3 4 0°07~275 5.90683~-03 6,121090-05 0°0 23,58021 0.057759 4,16947~-03 3,620130"05 2.07033D 04 19°19915 0.066303 5 , 3 5 2 0 2 0 - 0 3 5,615320-05 0.0 8°~7656 0°182539 3.82498t-02 2.213460-03 ~,0 6.60062 0°172630 3.47864~-02 1.92030~-03 4°835330 0~ 7.45587 0.188275 4.11549~-02 2.65377~-03 8,~8192C 02 7°36032 0,163743 3,14736~-02 1,7a9820-03 7.026520 02 7°09854 0°168524 3°32091~-02 ~.92928~-03 0°0 3°67934 0°404400 1.8A7600-0[ 4°931450-02 0.0 3.57487 0,~06144 1,878550-01 5o229010-02 1.17102D 03 3°17789 0.439822 2.19925~-01 7°I51360-02 i,848II~ 02 2.98074 0.446798 2.308040-01 8,438420-02 1,4~6810 02 2,83889 G.4578~6 2.&21230-0! 9,27953~-02 0,0 1.49988 C.915932 9.4!638~-01 1.288808 O0 3,179~8D 01 2,52967 0°483641 2.823660-01 1.612600-0~ ~o490319 2,902620-0[ 1,70717t-01 3o020230 Ol 2°49591 C.O I,375C8 0.98684~ 1,10100~ 00 1.82514~ 00 1,99661~ 02 I,22649 I.083737 1.329530 O0 2.688770 00 I°782480 01 0°89513 1,485705 2,637940 O0 ]°38674~ 01 I°372120 01 0.85402 I o 5 5 8 9 0 7 2°927420 O0 I , 7 7 5 3 5 ~ 01 C.O 0°45428 2°843280 9,422~4C 00 1o56136C 02

~5

R POT~R 0,00171310 78,18075219 C,00182359 78.125~7180 0,0019~120 78.06759724 0,00206640 78,00540~26 0,00219967 77.93915647 0.00234154 77.868604~7 0,00249255 77.79348792 0,00265331 77=713530~I 0,00282443 77,62844357 0,00300659 77.53792534 C,00320050 77.4416~921 0,00340692 77°33931458 0.00362664 77.23054~44 0,00386054 77.11499528 0,00410952 76099228701 0100437~57 76.86203284 0,00465670 76.72382927 0,p90495703 76,57725801 0,00§27673 76,42188589 0,00561705 76.25726475 0,00597932 76.08293127 0.00636496 75°8~840671 0,00677546 75.70319660 0 , 0 0 7 2 1 2 4 4 75°4~679031 0 ~0767769 75.27866054 0.00817277 75.0~826281 0.00869986 74,805034~8 0,00926096 74.5~83g64X 0,00985824 74°27774875 0°01049404 73°99247530 0,01117085 73°69144251 0,01189130 73°37550204 0.01265823 7~°04249&II 0,01347461 72°69225264 0,01434365 72.32411211 0,01526874 71,93741612 C°01625349 7~°531~2710 0,01730[75 71olC583566 0,01841761 70,6~767~q 0,01960545 70°19278759 0,02086989 69,7C4389~9 0,02221588 69,19408308 0,02364868 68.66136560 0°02517389 63.10568828 0,02679747 67,~2642471 0,02852576 66.92285010 0.03036551 66.2~414036 0.03232392 65,63939392 0,03440863 64°95767118 0°03662780 64,24804496

R POI*R R 0.038~9009 63.50964632 0.88741028 0.04150473 62,741703~6 0°94464333 0.04418156 61.94355754 ~.00556759 0.04703102 61.11467291 1,07042113 C,05006426 60,25462292 !o13945736 C,05~29313 59,363~8~66 Im21294605 C,0~673024 58,43982006 1.29]17435 0,06038903 57.48472027 1,37444794 C.06428379 56.49782599 1,46309221 C,06842973 55°47941163 1,55745355 0,07284307 54,43008229 1.65790068 C°07~4105 53,55082985 Io76482608 0,C8254201 52°24302911 1,8786~759 C,08786552 5 1 . 1 0 8 2 8 3 4 9 1,99980995 0°09353236 49.94816007 2.12878661 0,C%9~6467 48,76390567 2.26608155 0°10598804 47,55629240 2.41223125 0. I|282156 46o32574873 2=56780680 0°I~009792 45,07263577 2,73341611 C°12784357 43.79761363 2.90970630 Co13608877 ~2.50179277 3.09736624 C°14486575 41.18672591 3,29712920 0.1~420878 39,85420007 29,38699264 C.I64|5440 58°50596443 C.|7474145 37.14362~76 C,18601130 35, 768645! I C.19800800 34°58282856 0o21077842 32°98881!38 C,2~&~7246 31,59060976 0.2~884324 30°19345442 C.25424730 28.80261850 C°27C~4485 ~7,42194340 C.28809994 26,05306576 C,3C688079 24°69666189 0°32646000 23°35425485 C~4751486 22,02958795 0,3E~2764 20,72864317 C.3~378593 19,45858175 0.~I918294 18.22658!37 0,~4621791 17.03848112 0°474~9650 15,89829873 C,50583114 14°80803458 0.53824155 13°768190~2 C.572~5514 12°778b035~ 0.60990757 II,83901984 0°64924323 IC°94955776 0.6~II1582 I0°ii068922 0.7~568897 9°31964!08 0,78313683 8°57584980 6,8~364481 7,87536883

84

POT~R 7.31489498 6,59199667 6,00557008 5.45549448 4,94229003 4,46650698 4.02843953 3,62785951 3.26396618 2,93539~65 2,64029072 2,37641347 2,14124415 1.93209677 1,7462401I 1.58098535 1,43380901 3.30240219 1,18478105 1,07926631 1.01091644 1,00000000 1,00000000

POT*R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ME~C~R¥ NUCLEAR CHARGE= 8 0 . 0 SHELL (~$1/2} (2S1/2) (2P1/2} (2P3/2) 13S1/2~ (3P1/2) (3P3/2| (3D3/2 | (3D5/2 | 14S1/2} (4P1/2} (4P3/2J (4D3/2 ; (4D5/2) (5S1/2 | (4F5/2) (~F7/2; (5P1/2) 15P3/21 (5D3/2) 15D5/2; (6Sl/2) TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4 6 2 6 8 2 4 4 6 2 EO

R 0, G0000129 0,00000137 0o0000C146 0,00000155 0,00~CC165 O, 00000176 0,-00000187 0,00000199 0,00000212 0°00000226 0.0000024Z 0.00000256 0.00000273 0°00000290 0.00000309 0,00000329 0,00CC0350 0,00000L~73 0,000003~7 0.00000422 O, OCCC04fiO 0,0~000479 0,0000~509 0,00000542 0,000{0577 0, C0000614 0,00000654 0. C0000696 0. C0000741 0,00000789 0,000(0840 0. CCC~0894 0,00~00952 0,00~01013 0.00001078 C, 00001148 0.00001222 O, OOOOISCI 0,000013~5 0,00001474 0,00001569 0.00001670 0,00001778 0. CCCC18~3 0.00002015 0.00002145 0,00002283 0.00002430 0,0~002567 0, C0~02754

8ACIUS- 6,4288 FERMI SURFACE THICKNESS=O,5666 FERMI

E~ERGY EIGE~VALUES RY£EEPGS ELECTRC~ VOLTS 6,12637844~ 03 8.33512166~ 04 1,089750220 03 1°482637870 C4 1,047733380 03 ~.4254~2690 04 9 . 0 3 0 5 5 2 8 ~ 02 1,228633800 C4 2.600187290 02 3,53763281~ 03 2.406938489 02 3,27471201~ 03 2.08511910~ 02 2.836867090 03 1.760227730 02 2°394842630 03 1 . 6 9 0 8 3 0 1 8 C 02 2,300425180 03 5,791433030 01 7,87941837C 02 4.95154272~ Ol 6.736722420 ~2 4,169266950 01 5,672412760 C2 2,78~726920 01 3.783262400 02 2,633332940 01 3,58272846~ C2 9,254036060 00 1,25903937~ 02 8,332911120 O0 1,133717560 02 8,006597908 O0 1,089321660 02 6,43~833260 O0 8°749341570 C1 5,023020010 00 6,833969410 01 1.175646898 OO I°59950286£ 01 1,02419256~ 00 1,393444700 C1 7.~46030270-01 9.58633~560 CO 3,927478080

04

FZTtR 1,21113927 1,28924477 1.37238634 1,46088853 1,55509674 1,65537858 1,76212530 1,87515330 1,99670568 2.125~5402 2,2825,0011 2,40~37792 2.56365561 2.72893767 2.90486723 3,09212847 3=29144916 3,50360339 3,72~41440 3.96975762 4,22556384 4°49782254 4.78758540 5,09597000 5.42416366 5,77342744 6,14510034 6,54060359 6,~6144517 7,40922430 7.88563615 8,39247653 8,93164657 9.50515740 I0°11513455 10,76382226 II,45358732 12,18692237 12,96644853 13,7~491699 14.67520941 15.61033660 16o60343519 17,65776164 I~,77668293 19,96366325 21.22224546 22.55602635 23°96862413 25.46363642

5o343451756

RADIAL EXPECTATION VALUES (8OHR UNITS; 1/(R*R*R| 1/R R R*R R*R*R~R C.0 97,61181 0.016573 3.800080-04 3,975900-07 0.0 24,08958 0,069072 5.70972~--03 5,72605D-05 0.0 24,07768 0.056707 4.022780-03 3,377090-05 2.163720 04 19,47500 0,065373 5.203210-03 5,307960-05 C,0 8.85719 0.17~377 3.694430-02 2.065340-03 0,0 8,78119 0.169532 3,555880-02 I.78771~-03 5,07957~ 03 7.57698 0,185370 3°989890-02 2,49389~"03 8,92543D 02 7,482i2 0.~61080 3.045590-02 1.637740-03 7,355040 02 7.20887 0.16591| 3.218098-02 1,810300-02 C,C 3,76i~9 0.396656 ~°777500-01 4,560520-02 C,O 3,65685 0.397975 1.803690-01 4 o 8 1 5 3 2 0 - 0 2 1.23943C O~ 3,23952 0.431812 2.119600-01 6 , 6 3 3 ~ 7 C - 0 2 1,~67370 02 3,04450 0.437525 2,212350-01 7 . 7 3 1 5 4 0 - 0 2 1,564560 02 2.84867 0,448510 2.3227~D-01 8.5~4540-02 C,O 1,54691 0.890824 9°902520-0! I°147370 00 3.427850 01 2,60130 0,468622 2.6a0180-01 1.385680-01 ~,253660 Ol 2,5e424 0,475071 2.713330-01 I.&65300-01 0.0 1,42392 0,955803 1,031840 O0 1,592770 O0 2.186850 02 1.26794 1.050251 1,247160 00 2.348320 O0 2.093830 01 0.95369 I.388042 2°273240 00 9.652050 00 1.616230 01 0.91305 1,448455 2°487910 00 1.186400 Ol C,O 0,49036 2.636070 8,053940 O0 1.119600 0 2

C5

R POT*R 0,00002931 2?,04458654 C,00003120 28.71485562 0,00003322 30,47759732 0,00003536 32,33563132 C,00003764 34,29131120 0.0000~007 36,34636104 0,00004265 38,50167412 0,00004540 40,757065~7 0,00004833 43,110~7206 {.00005144 45,5(~C7~25 0,00005476 ~8,09867759 0,00005829 50°71911792 0.00006205 53,40915881 0.00006606 56,15318682 0,00007032 58,930297~9 G,00007485 61.71344120 0,00007968 64.46825679 Co00008482 67°15192063 0,00009029 69,71227610 0,00009611 72,08790t00 0,00010231 74,21045562 0,00010891 76,011692~7 0,00011593 77.~3793509 0,00012341 78,47126228 0 , 0 0 0 1 3 1 3 7 79o145~7720 0,00013984 79.54096446 C,00014886 79.74971617 0.000158~6 79,84976564 0,00016868 79,89271048 0,00C17956 79,908010~4 0°00019114 79,910~6530 0,00020347 79,90807663 C,00021659 79,90302993 0,00023056 79.8~665911 0,00024543 79.8~000913 0,00026126 79°882613~E C,00027811 79.87469~03 0.00029604 79.88623055 C.00031514 79,8~719145 0,00033546 79.84753412 0,00035710 79,83723267 0.00038013 79,82622S28 0,00040465 79.81447915 0,00043074 79,801935ZI 0,00045852 79.78854382 0,00048910 79.774247~6 0,00051957 79.758~641 0,00055308 79°7426855~ 0,00058876 79°725306LE C,00062673 79,70e74575

R POT*R 0,0C0~6715 79°68693544 C,00071017 79.66579238 C,00075598 79,64322805 C,00080473 79,61914821 0.0C085663 79.59345255 O,OCCgll88 79.56603436 0,00097069 79,53678016 C,00103330 79,50556931 0,00109994 79,47227360 C.CC117088 7 9 , 4 3 6 7 5 6 8 9 Co00124639 79.89887465 0,00132678 79,358~7357 0,001~1235 79.31559110 0.00t50344 79,26945503 0,001~0040 79.22048303 0oCC170362 79,16828223 0.00181349 79.11264879 0,00192L045 79.05336744 C,00205496 78,99021110 0,00218749 78.9229404~ 0,00232857 78,85130355 C=00247875 78.77503552 C.00263862 78.693~5815 0.00280879 78°60747966 C.CC298995 78,51559439 0°00318278 78.4178825~ 0.00338805 78,31401024 C.00360656 79,20362888 C,00383917 78,08~375~8 0°00408677 77.96187239 C.00435035 77,829737]9 0o00463092 77,68953268 0,CC442959 77,54086681 0,00~24752 77,38329251 C,00558595 77,21635762 ~,00594622 77.03959468 0.00632972 76.85252~62 0,0067~795 76,65463642 0,00717251 7e,44542666 ~,00763509 76.224358~q C,00812752 75,99068357 C,00865170 75,7444325~ 0oCC920968 75.48441~59 CoOC~03bb 75,21023998 0.0]0435~4 74.92127081 C.01110900 74,61687225 C.C118~547 74.2~639020 0.C1258814 73°95915907 C.013&OCOI 73.60450806 C.014~6423 73o23176785

85

R POT~R R POT~R 0.01518420 72.84027945 0,34559075 22.35341204 0,0161634g 72,42940376 0,36787944 2].04081972 0.01720595 71.99853081 0,3916056? 19.76075689 0.01831564 71o54708595 0.41686202 18.52005114 0°0]949690 71.07453078 0,44374731 17.32416237 0.02075434 70.58035485 0.47236655 16.17648325 0,02209288 70°06405754 0.50283158 15.07856249 0,02351775 69.52511925 0,53526143 14.03069304 0.02503451 68,96296837 0,56978282 13,03266164 0.02664910 68.37695061 0.60653066 12.08454777 0..02836782 67.76631195 0,64564853 1!.18654085 0.03019738 67.13020176 0,68728928 10,33853975 0.03214495 66,46769758 0,73161563 9.53915239 0.03421812 65.77784801 0.77880078 8.78551943 0,03642500 65.059?2083 0,82902912 8.07416931 0°03877421 64.31245035 0 . 8 8 2 4 9 6 9 0 7.40191921 0.04127493 63.53526881 0°93941306 6.76684900 0.04393693 62o72752591 I o 0 0 ~ 0 0 0 0 0 6.16827302 0,04677062 61.88868772 1,06~49446 5.60652587 0.04978707 61,01832963 1.13314845 5.08229054 0,05299806 60.11612453 ~,20623025 4.59623054 0,05641614 59°18194196 1.28402542 4.14860210 0,06005467 58.21537]93 1,3668379~ 3°73913360 0.06392786 57.21677181 I ° 4 5 4 9 9 1 4 1 3.36697925 0.06805085 5 6 , 1 8 6 3 5 4 0 2 !.54883030 3.03075066 0.07243976 55.12476589 1 , 6 4 8 7 2 1 2 7 2.72860278 0o07711172 54.03305664 1 , 7 5 5 0 5 4 6 6 2.4583079? 0,0820~500 52.91263101 1 , 8 6 8 2 4 5 9 6 2.21735421 0°08737903 51.76508646 ~ . 9 8 8 7 3 7 4 7 2.00~04718 0.09301449 50.59192917 2 , 1 1 7 0 0 0 0 2 1.8!260068 0,099013~I 49,~0429753 2,25353479 ~,64326147 0,!0539922 48,17287760 2o~9887529 1.49237784 0°11219689 &6.~2803241 2,55358946 Io35752210 0,11943297 45°660~5836 2.71828183 1.23652006 0.12713579 44.36996361 2,8935959& I,12755228 0,I~533528 ~3.05864714 3,0802~695 ~.03610218 0.14406366 ~1.72781026 3°27887377 ~.00027951 0.~5~354~7 40,37923865 3°49034296 ~.00000000 0,16~24551 39,01~68453 31,10908815 1.00000000 ~°[7~77394 37.63570203 0.~8498~40 36.24385~89 0,!9691188 34.84109194 0 . 2 ~ 6 ~ 3 o 33oa3037120 0.223130~6 32,h[60A996 0,22752082 30,60350692 0.2528306~ 29.19790183 9,26c14635 27.80258633 h.286504~0 26.41898610 0,70498277 25=04782568 0,32465247 23,69119694

LU, CARLSON, MALIK, TUCKER, AND NESTOR

THALLIU~ NUCLEAR CHARGE= 8 1 . 0 SHELL (IS1/2) (2S1/2) (2PI/2) (2P3/2) (3S1/2) (3P1/23 (3P3/2) (3D3/2| (3D5/2) (4S1/21 (4P1/2) (4P3/23 (44)3/2) (405/2) (551/23 {4F5/2~ (44=7/2) (5P1/2) (5P3/2) (5D3/2) (5D5/2) {6S1/2) (6P1/2) TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 % 6 2 6 8 2 4 4 8 2 1 81

R 0.00000129 0.00C00137 0.0000~146 0.00000155 0.00000165 0.00000176 0°00000187 0. C0C0~199 0. C0000212 0. C0000226 0,00000241 0. C0000256 0.00000273 0.00000290 0.00000309 0. C0000329 0°00000350 ~.00000373 0 . C0~003~7 0,00000622 0. C0000450 0 . D0000479 0.00000569 0. CC000542 0.¢0000577 0,0000C614 0. C000~654 0.£0000696 0°C0000741 0, C~CCC789 0. C00CC840 0.0~0C8~4 0,00000952 0, C0C01013 0.00~01078 0.00~01148 0.00001222 0.~0001301 0.00001385 0°00001474 0. CC~01569 0°00~01670 0.00001778 0.00~01893 0.600020|5 0.00002145 0. COC02283 0.00002430 0.00002587 0.00082754

RAOIUS=6.4~510 FERMI SURFACE THICKNESS=0.5668 FERMI

ENER6Y E IGE~VALUES RY[EESGS E L E C T R C ~V O L T S 6 . 3 0 5 9 7 4 1 6 0 03 8.579467C3D 04 1 . 1 2 6 7 7 1 8 1 0 03 1 . 5 3 3 0 0 6 8 5 0 04 1 . 0 8 3 8 7 8 0 3 0 03 1 , 4 7 4 6 4 8 5 8 0 C4 ~ . 3 0 4 6 3 0 5 8 0 02 1 . 2 6 5 9 2 2 9 0 0 04 2 . ~ 0 4 0 2 2 6 7 0 02 3 ° 6 7 8 9 0 3 9 6 0 C3 2 , 5 0 6 3 7 4 5 3 0 02 3o40999775~ 03 2.16389765D 02 2,944047670 03 1.83247967D 02 ~o493143870 C3 1 . 7 5 8 8 7 9 9 8 0 02 2 . 5 9 3 0 0 8 9 8 0 03 6.11070143D01 8 . 3 1 3 7 9 2 6 2 0 02 5 , 2 4 7 3 4 1 2 1 0 01 7 . 1 3 9 1 6 8 1 3 0 02 4 , 4 0 9 0 8 3 5 3 0 01 5,998690410C2 2 o ~ 8 3 3 8 4 8 7 0 Q1 4o058984620 02 2 . 8 2 5 3 6 1 1 5 0 01 3.843988610 02 1 . 0 1 9 9 9 6 5 5 0 01 1 . 3 8 7 7 3 ~ 9 0 ~ 02 9 , 7 1 9 9 8 2 1 2 0 O0 1 . 3 2 2 4 3 2 ~ 3 0 02 9o3627259~C O0 1 , 2 7 3 8 1 6 9 5 0 02 7o248338190 O0 g , 8 6 1 5 8 1 5 6 0 C1 5 . 6 9 1 2 0 2 7 7 8 O0 7 . 7 4 3 0 5 2 1 1 0 01 1 , 6 0 6 6 5 3 7 0 0 O0 2 , 1 8 5 9 0 0 5 5 0 01 1 . 4 2 7 7 ~ 0 2 0 0 00 1 , 9 4 2 4 2 8 9 5 0 01 8,818525380-01 1 , 1 9 9 7 8 6 8 3 0 C1 3.853199910-01 E. 242394070 C0 4 , 0 5 2 6 4 7 7 5 0 04

FET~R 1.22266306 1.30127758 1.38519518 1.47452345 1.56961100 1.67082890 1o77857204 1.89326071 2.01534216 2.14529238 2.28361785 2.43E85753 2°58758490 2,75641011 2.93198232 3.12099211 3,32217%08 3.53830956 3.76422955 4.00681769 4,26501351 4,53981580 4.83228617 5.143552~3 5.47481400 5,82734299 6°20249139 6.60169393 7,02647294 7°47844292 7.95931528 8,47090307 9.01512580 q.59401405 10°2~871410 I~.86449218 11.56073845 12,30097036 13,08783533 13.92411250 14.81271309 15.75667929 16,75918092 17.82350959 18.95306942 20°15136382 21.42197704 22,76854948 24.19474521 25.704210~3

(BOHR UNITS) RADIAL EXPECTATION VALUES fIR R R*R R*R*R*R 1/(R*R~R) 9 ~ , 4 6 8 1 7 0.0163023.680960--04 3 . 7 4 0 5 2 0 - 0 7 0,0 24.59791 0.067894 5.520150-03 5,358610-05 C.O 24.586C7 0,055678 3.881840-03 3.15157~-05 0o0 0,064467 5.060240-03 5.020890-05 2 . 2 6 0 3 1 0 04 ~9,75165 9=04113 0.176293 3.56928~-02 I.92819~-03 0.0 8o96459 0 . 1 6 6 5 1 2 3,238370-02 1.665270-03 0,0 7.69857 0,182546 3.869670-02 2.34554~-03 5 , 3 3 3 5 1 0 03 7.60433 0.158496 ~.94844~-0~ 1,534260"03 9.38686D 02 7°31926 0 . 1 6 3 3 7 6 3. I19920-02 I,700280-03 7 . 6 9 3 9 7 ~ 02 3,8~31 0.389124 I.710610-01 4.220400--02 O.C 3,74026 0.390043 1.73248~-01 4.43801~-02 C.O 3.30165 0.424042 2.0&378~-01 6.159010-02 1 . 3 1 1 1 5 0 03 3.I0870 0 . 4 2 8 5 8 3 2,122060-01 7,09436~-02 2.09283D 02 3.008~6 0,439539 2.229790-01 7.82449~--02 1o676100 02 1.594~4 0.866726 8.422839-01 1°02282~ O0 0,0 2.67225 0.454698 2.47660~--01 1.200800--01 3o6E766£ 01 2.63382 0,460956 2,544880-01 1°26877~-01 3.49691D C1 1.47375 0.926]94 9,679380-01 1 . 3 9 2 2 7 0 O0 0.0 1.31031 1.018077 1,170400 O0 2.05!37~ O0 2 . 3 ~ 2 3 2 0 02 1.01345 i°301647 1,977040 O0 6.8863IU O0 2 , ~ 4 3 9 6 0 01 0*97320 1.352144 2.139430 O0 8,185400 O0 1 . 8 9 0 2 3 0 01 0,53851 2.398188 6o59193D O0 7.168640 01 0,0 0,38~26 3°394332 1o378150 01 3.664200 02 C.0

5.51374885C C5

8 POT~R 0,00002931 27,30051774 0 , 0 0 0 0 3 1 2 0 28.98710225 0 . 0 0 0 0 3 3 2 2 30.76717223 ~ , 0 0 0 0 3 5 3 6 32.64360456 0,00003764 34.61881196 0.00004007 36.69457943 0.00004265 38.87186259 0,00004540 41.15054029 0.00004833 43.52911189 0.00005144 46.D0432683 0 , 0 0 0 0 5 4 7 6 48,5~0~3736 0.00005829 51.22015253 0,00006205 53.94098389 ~ , 0 0 0 0 6 6 0 6 56°71746232 0.00007032 59.52871450 0 ,00007485 6 2 , 3 ~ 7 6 9 8 0 3 0 . 0 0 0 0 ~ 9 6 8 65°14002603 0,00008482 67,862~8580 0°00009029 7 0 , 4 6 3 8 2 3 4 6 0.00009611 72,88072243 ~,00010231 75°04499454 0*00010891 76.886854~1 0 . 0 0 0 1 1 5 9 3 78.35049496 0 . 0 0 0 1 2 3 4 1 79,41530157 0.00013137 80,11332794 0.00013984 80.52351991 0.00014886 80.74077648 0,00015846 80.845C8477 0.00016868 80.88994851 ~,00017956 80,9060~263 0.00019114 80.90900718 0.00020347 80.q0633418 0,00021659 80,~C121095 0,00023056 80.89492449 0,00024543 80.8~793930 0.00026126 80.8~039569 ~,00027811 80.87231555 0,00029604 80.86368007 C.00031514 80,85445651 C.00033546 80.84460648 C,00035710 80.83408817 0.00038013 80.822856~I 0 ,00040465 80.81086459 0.C0043074 80.79806052 0.00045852 80,78439023 C.0C048810 80,76970575 0.00051987 80.75421~26 0,00055308 80.737~8288 0.00058876 50.71982839 C.00062673 80.700876~6

R 0.CC066715 0.0C071017 0.0£075598 0.00080473 0.00085663 0.CC091188 C.0C097069 C.00103330 0.0C109994 0,00117088 C.00124639 C.00132678 C.00141235 0.00150346 0°00160040 0.00170382 0.00181349 0.00193045 0.002C5496 0,00218749 0.CC232857 0°00247875 0,00263862 C.CC280879 0,00298995 0.003]8278 0oCC3~8805 C.00360656 0,00383917 C,00408677 0,CC435035 Q.00~63092 0,0C492959 C.C£524752 Co005~8595 0.CC594622 C°00832972 C.00673795 C,0C717251 C.CC763509 0.CC812752 0.0086~170 0.£0920968 ~o00980386 C.01043594 C,CI110900 0°01162547 0,012~8814 C,0]3~0001 0,014~642~

POT~R 80,68064889 80,65905929 80.63601778 80,61142812 80,5851879~ 80.55718834 80,52731351 80.49544036 80.46143814 80.42516800 80,38648261 80.54522568 80.30123158 80.25432488 80,20431989 80.15102027 80.09421855 80.03369573 79,96922085 79.90055063 79.82742905 79,74958702 79.66674208 79,57859805 79.48484484 79,38515819 79,27919949 79,16661565 79.04703895 78.92008697 78J78536249 78.64245344 78,4~093276 78.33035833 78.16027276 77.9802032f 77°78966097 77,58814~22 77.37512237 77.1500656~ 76.91241439 76.66159364 78°3970097~ 76,11805038 75.824C8510 75,51446687 75,1885345] 74,845616~3 74.485~388~ 74°i06128!6

86

R POT*R R POT*R 0 . 0 1 5 1 8 4 2 0 73.70822534 0 . 3 4 5 5 9 0 7 5 22.58784406 0.01616349 7 3 . 2 9 0 6 9 2 5 1 0.36?87944 21,26821005 0.01720595 72.85292229 0,39160563 19,98331594 0,018315~ 72.39434256 0,41686202 18.73956040 0,01949690 71,91441536 0.44374731 17.54171893 0.02075434 71,41262580 0,47236655 16,39247554 0,02209288 70.88846130 0 . 5 0 2 8 3 1 5 8 1 5 . 2 9 2 8 4 2 2 9 0.02351775 70,34138]09 0°53526143 14,24292772 0.02503451 69,77078340 0.56978282 13.24265989 0 . 0 2 6 6 4 9 1 0 69,17597777 0.60653066 12.29242749 0.02836782 68,55617301 0.64564853 11.39255766 0.03019738 67,91048637 0.68728928 ]0,54267626 0.03214495 67°23797317 0 . 7 3 1 6 1 5 6 3 9,74079499 0,03421813 66,53767238 0 . 7 7 8 8 0 0 7 8 8.98361980 0.03642500 65,80865415 0 . 8 2 9 0 2 9 1 2 E,26758404 0,03877421 6 5 . 0 5 0 0 6 4 3 6 0.88249690 7.58992405 0.04127493 64,2611516/ 0 . 9 3 9 4 1 3 0 6 6.94932824 0.04393693 63,4412823~ 1.00000000 6,34563885 0.04677062 62.58993652 1.06449446 5.77949789 0.04978707 61,70669937 1.13314845 5°25165389 0,05299806 60.79125169 1.20623025 4.76264143 0.05641614 59°84337374 1.28402542 4.31248855 0,06005467 58.86297732 1.36683794 3,90066102 0°06392786 57°85016037 1,45499141 3.52608510 0°06805085 56,80530020 1 . 5 4 8 8 3 0 3 0 3.18719957 0,07243976 55,72912854 1 . 6 4 8 7 2 1 2 7 2.88205198 0.07711172 54.62277923 1.75505466 2.60836159 0o0820~500 5 3 , 4 8 7 7 0 8 5 0 1,86824596 2°36360573 0.08737903 52.32549598 !°98873747 2.14511163 0,0930144o 51,]3755157 2,11700002 Io95013797 e.0990134[ &~.92486998 2.25353&79 1.77600101 0o~0539922 48,68801586 2.39887529 1,620!3905 0.112~9689 47,&2730986 2,55358946 1,48022325 0.]i~&3297 &6.1&320150 2.71828!83 [,35419302 0.~2713573 44,83651288 2.8935959& 1.24032671 0.~353~52~ 43,50855763 3.08021685 ]°13723540 0.14~06366 42,16100802 3.27887377 1.04638792 0,!5~35497 &0,79565350 3.49034296 1.00225761 0.1632~551 39,41421499 3.71545074 1.00~00000 0,1737739& 38.0!823717 31.I0908815 1.00000000 0°184981&0 36°60939189 0°19691168 35.1898956~ 0°2096~!39 33°76316~32 ~°22313016 32.33397113 0.23752082 30.90782~10 0,25283960 29.&8951¢00 0.26914635 28,0P!80928 ~.28650~80 26,68581749 ~.3~498277 25.30258~51 ~.32465247 23.9~480143

RELATIVISTIC H A R T R E E - F O C K - S L A T E R VALUES

LEAD NUCLEAR CHARGE= 8 2 , 0 SHELL (1S1/21 (2S1/2) (2P1/2) [2P3/2) {3Sl121 (3PI/2) (3P3/2) (303/21 (305/2) (4S1/2) (4P1/2) 14P3/2) |'403/2| (4D5/2) 1591/21 (4F5/21 (4F7/2 ! (5P1/2) (5P3/2) (503/2} (505/21 (691/2) (6P1/2) TOTAL

G 2 2 2 4 2 2 4 4 6 2 2 4 % 6 2 6 8 2 4 4. 6 2 2 82

R 0°00000129 0,C0000137 0.C0000146 0,00000155 0,00000165 0,.00000176 0.00000187 0,00000199 0,00000212 0,00000226 0,00000241 0.00000256 0,00000273 0,00000290 0,00000309 0,00000329 0, C0000350 0,00000373 0,00000397 0,00000422 0,00000#50 0,00000479 0,00000509 0,00000542 0,00000577 0.0000061% 0w00000654 0. C0000696 0,00000741 0,00000T89 0,00000840 0,000008~4 0.00000952 0,00001013 0,00001078 0,00001148 0,00001222 0,00001301 0,00~01385 0.000014~4 0=00001569 0, CCCC1670 0.00001778 0, CCC01893 0. Cc002015 0,00002145 0,00002283 0.000C2430 0,00002587 0,00002754

R~[}]US= 6,z~949 FERMI SURFACE THICKNESS=O.5666 FERNI

E~ESGY E]GENVALUES RYEEERGS ELECTR~fi VOLTS E.489093670 03 8 , 8 2 8 6 0 6 E 2 0 04 1 , 1 6 4 6 8 7 9 7 0 03 1 , 5 8 4 5 9 2 9 2 0 04 1.12090860D 03 1 , 5 2 5 0 2 9 7 8 0 C4 9 , 5 8 3 1 2 1 2 0 0 02 1,30381239C 04 2 , 8 1 0 6 4 0 9 3 0 02 3,82396131D 03 2,6085%3560 02 3 , 5 4 9 0 0 1 7 7 0 C3 2 , 2 4 4 2 9 7 2 8 0 02 3 , 0 f i 3 4 3 3 7 8 0 03 h 9 0 6 3 0 5 2 5 C 02 2 , 5 9 3 5 8 6 8 5 0 03 1 , 8 2 8 3 1 2 3 3 0 02 2,48747377C 03 6,439480640 Ol 8,76110660C 02 5 , 5 5 2 3 2 7 6 1 0 01 7 , 5 5 4 1 0 8 2 8 0 02 %,654665320 01 6 . 3 3 2 8 1 1 8 1 0 02 3 , 1 9 1 4 8 5 1 0 0 01 4,3%2111220 C2 3 , 0 2 2 2 3 2 7 8 0 01 4 , 1 1 1 8 3 8 3 7 0 02 1 , 1 1 6 5 5 8 7 1 8 Ol 1 , 5 1 8 8 3 9 5 1 0 02 1,1154365TC O1 1,51758491E 02 1,076422150 0t 1o464504E30 02 8 , 0 8 0 5 5 6 5 6 0 O0 1 , 0 9 9 3 8 3 9 6 0 02 6 , 3 6 1 1 6 0 8 7 ~ O0 8 , 6 5 4 5 5 0 2 0 0 O1 2 . 0 3 8 5 9 6 1 6 0 O0 2 , 7 7 3 5 7 1 2 3 0 01 1 , 8 3 0 4 2 0 9 5 ~ O0 2 , 4 9 0 3 4 2 6 2 0 O1 1.05174Q570 O0 1 . 4 3 0 9 2 4 6 0 0 O1 4.7517355~-01 6.464878780 C0 4 , 1 8 0 4 0 2 8 0 0 04

PETER 1.22991673 1.30923330 1,39366406 1,48353858 1,579207~ 1,68204.4.56 1.7~'1#8667 1,90483683 2,02766505 2,15841022 2,29758106 2.44572255 2o6(T340898 2,77125518 2,94991432 3,14008124 3,34249509 3,557~207 3,78725832 4,03133300 4,29111150 4,56759fl87 4=86186339 5,17504029 5,50833567 5.86303066 6,24048557 6,6421~.4~..0 7,06~53932 7,52%29537 8,008].3525 8,52288~08 9.07047427 9,652~5026 10,27247316 10,93132514 11,63191348 12.37677402 13,1685740~ 14.01011405 14.90432838 15,85428422 16.86317848 17,93433219 19,07118154 20,27726487 21.55620%70 22,91168336 24,34741111 25.867084~

RACIAL EXPECTATION VALUES (80HR UNITS) 1/(R~R~R) 1/R R R*R R~R*R*R C.O 101,35893 C.016037 3 . 5 6 6 1 6 0 - 0 4 3 . 5 2 0 4 9 0 - 0 7 0,0 25,11730 0 , 0 6 6 7 4 3 5.33782D-03 5 . 0 1 6 7 2 0 - 0 5 0,0 25,10583 0,054670 3.746380-03 2.942140-05 2,36022C 04 2 0 , 0 2 9 1 4 0.063583 4 . 9 2 2 8 0 D - 0 3 4 , 7 5 2 5 0 C - 0 5 C,O 9,22838 0,173283 3.449270-02 1.801130-03 C.O 9,15215 0.163567 5.125810-02 1°55209D-03 5 , 5 9 7 4 8 0 03 7,82067 0,179800 3,754510-02 2,207720-03 9 , 8 6 6 8 8 0 02 7,72700 0,155986 2,855620-02 t.~3860D-'03 ~ , 0 4 3 5 6 0 02 7,42076 0.160916 3,026110-02 1.fi9843D-03 C,0 3,~2898 0 , 3 8 1 7 9 6 1 , 6 4 6 8 0 0 - 0 1 3, 9 0 8 3 9 0 - 0 2 0~0 3.82512 C,3823~0 1 . 6 6 4 7 2 ~ - 0 1 4 , 0 9 3 5 8 C - 0 2 1,38630003 3,36427 0.416506 1.971560-01 5,723950-02 2 , 2 2 4 7 3 0 C2 3.17332 C,419956 2 , 0 3 6 7 9 0 - 0 1 6 , 5 1 9 0 1 0 - 0 2 1 . 7 7 1 5 3 0 02 3,06914 0 , 4 3 0 8 8 6 2.14200D-01 7 , 2 0 0 8 3 C - 0 2 C,0 1.64377 0.843584 7.975070-01 9,1~3890-01 3,95896D O1 2,74265 0.441723 2.329650-01 !,048130-01 3 , 7 5 0 3 7 0 C1 2,70277 0,%47817 2 , 3 9 3 7 6 0 - 0 1 1 , 1 0 6 8 3 0 - 0 1 C.0 1,52454 0 , 8 9 8 0 5 4 9 . 0 9 2 1 8 0 - 0 1 1 , 2 2 1 0 1 0 00 2 , 6 1 3 0 0 0 02 1,35325 0 , 9 8 7 6 0 3 1 . 1 0 0 1 6 0 O0 1 , 7 9 9 5 2 0 00 2,81328D C1 1,06990 1 , 2 3 1 8 5 5 1 . 7 5 9 0 0 0 O0 5o265510 O0 2 , 1 7 3 9 6 0 O1 1,02904 1 , 2 7 6 7 1 5 1.89508D O0 6 , 1 6 3 3 6 0 O0 0.0 0,57757 2 . 2 3 9 0 4 3 5o70898D O0 5.21838D O1 C*O 0,43655 2 , 9 7 7 4 3 2 1.04760~ Ol 2,049660 O~

5 , ~ 8 7 5 6 3 4 2 0 05

R POT*R 0.00002932 27.47433425 0.00003120 29,17205644 0,00003322 ~0.9~532~78 0,00003536 32,85530929 0,00003764 34,84509552 0,.0000~007 3 6 , 9 3 6 5 7 2 3 8 0~10004265 39.130807z~0 0,000045.40 41,42780643 0,00004833 43,82621322 0.000051kJe 4 6 , 3 2 2 9 4 2 8 4 0,00005476 48,91273573 0°00005829 51,587~1719 0,00006205 54,33624589 0,00006606 57,14313409 0.00007032 59,087725~0 C.00007485 02.84332940 0,00007968 ~.67592997 0.00008482 68,44297465 0.00009029 71,09237930 C.00009611 73,56234010 0,00010231 75,78319784 0,00010891 77.68566756 0,00011593 79,2C450075 0,00012341 80,31998316 C,00013137 81,05728190 0,0001398% 8 1 . 4 9 3 5 7 2 1 3 0 o00014886 8 1 , 7 2 5 8 1 2 1 0 0,00015846 81,83772837 0,00016868 81,88607600 0.00017956 81,903577~1 0,00019114 81.007C8102 0.00020347 81,90452323 0,00021659 81,89935706 0.00023056 81o892~6469 0,00024543 81,885645~6 0,00026126 81,878152~9 0.,00027811 81,86991090 C.00029604 81.86110129 0,.00031514 8 1 , 8 5 1 6 9 0 9 0 0.00033546 81.84164057 0.00035710 81.83090759 0,00038013 81.819~4620 0.00040465 81.807207~7 0,00043074 81,79413~59 0,00045852 81.78018673 0,00048810 81,7E528074 0,00051957 81.749385~0 0,00055308 81,73240670 0,00058876 8!,71~28164 0,00062673 81.69493389

R POT~R 0o00066715 81,67428207 C,00071017 81.65223951 0,00075598 8h62871394 C,00080473 81,6036071A C,00085663 81,57681463 0,CC091188 81.54822528 0.00097069 81.51772095 0,00103330 81.48517611 0,00109994 81,45045740 0,00117088 81,41342328 0,00124639 81,37392555 0,001~2678 81,33179898 0,00141235 81,28688082 0,00150344 81,23899041 0,00160040 81.18793870 0.00170362 81.13352585 C,001813~9 81,07554078 0.00193045 81,01376074 0,00205496 80,94795092 C,00218749 80,87786408 0,00232857 80,80324011 0,00247875 80,72380578 0,00263862 80,63927433 0,00280879 80,54934528 0,00298995 80.45370411 0,00318278 80,35202208 C,00338805 80,2%395605 0,00360656 80,12914853 C,00383917 80,00722656 0.00408677 79.87780360 C,00435035 79, 74047749 0.CC463092 79.594~3128 0.00492959 79,44043301 0,00524752 79.27683548 0.0C558595 79,10357613 0,00594622 78,92017670 0.0C632972 78.72614295 0.00673795 78,52096~14 0,00717251 78,30411256 0.007~3509 78.07504294 0.00812752 77.833~9182 0,CC8~5170 77,57797715 C.00920968 77.30879788 ~.CC~E0366 77,02503420 0.01043594 76.72604823 C,Cl110900 76.41118577 0.01182547 76.0797791~ 0.01258814 75.731~519~ 0,01340001 75,36462473 0.01426423 74.979523~1

87

R POT*R R POT~R 0.01518420 74,57518819 0.34559075 22.82260239 0.01616349 74.15098281 0.36787944 21,~9626698 0,01720595 73.70630248 0.39160563 20,20667378 0,01831564 73°24057711 0,A1686202 18.95968941 0.01949690 72,75326795 0,44374731 17.75937817 0,02075434 72.24385376 0,47236655 16.60777957 0.02209288 71.71180762 0.50283158 I5.50550629 0.02351775 71.15656515 0,53526143 14,45264817 0.02503451 70.57749270 3,56978282 13.44938843 0,02686910 69,97386318 0,60653066 12,49639723 0'.02836782 69.34484940 0,64564853 11.59395490 0.03019738 68.68953904 0,68728928 10,74118218 0,03214495 68.00696858 0,73161563 9,93542841 0.05421812 67,20617065 0.77880078 9.17301794 0,03642500 66.55622030 0,82902912 8,45053985 0,0387742t 65,78627633 0,88249690 7+76573526 0.041274q3 64.98560371 0.9394]306 7,11786716 0,04393693 64.15358458 1,00000000 6,50717986 0,04677062 63.28971135 1o0644944~ 5,93447176 0,04978707 62.39357771 1.13314845 5,40045069 0.05299806 61.~6487232 1,20623025 4.90548983 0.056416!4 60.50338779 1o28402542 4.44945349 0.06005467 59.50906159 1.36683794 4,03169012 0.06392786 58.48203777 1.45499141 3,65!10055 0.06805085 57,42276372 1,54883030 3.30616630 0,n7243976 56.33205692 1,64872127 2,99501713 0.07711172 55.21112923 1,75505466 2.71544954 0,08208500 54.06147209 1,86824596 2.46498148 0.08737903 52.88462540 1,98873747 2.24094356 0.09301449 51.68188635 2.11700002 2,04056499 0.0990~341 50.45410607 2,25353479 1.86112690 0,I0539922 4 9 . 2 0 1 7 4 5 9 2 2.39887529 1,70002925 0,11219689 47.92511089 2,55358946 1.55491603 0.119~3297 ~6.62472366 2.71828183 1.42369053 0,12713573 ~5,3015255~ 2.89359594 1=30457607 0,1353~528 43.95693494 3,08021685 1.19610638 0,~4~06366 4 2 . 5 9 2 6 7 8 3 3 3.27887377 1.09716471 0,15335497 41.21053584 3 . ~ 9 0 3 4 2 9 6 1.02094511 0,16324551 39.81219896 3.715~507~ 1.00000000 0.17~77394 38,39922793 31.10~088!5 1.00000000 0.18~98140 36.97344351 0,19691168 ~ 5 . 5 3 7 3 9 4 5 4 0,20961139 ~4.09~9~¢30 0o22~130!6 32.65124240 0.2~752082 3~o21175782 0.25283960 29.78082561 0.269~4635 28.36063806 0,28650480 26,95218675 0,30498277 25.5569673~ 0.32~65247 24. t7851785

LU, CARLSON, MALIK, TUCKER, AND NESTOR

BISMUTH NUCLEAR CHARGE= 83.0

SHELL (161/2) (261/2) (2P1/2) (2P3/2| (361/2) (3P1/2) |3P3/2| (3D3/21 (3D5/2 I (%61/2! (4P1/2) (4P3/2| (%D3/2) (405/21 (4F5/2} (4F7/2) (5Si/2| (5P1/2) |5P3/2) (5D3/2) (5D5/21 1661/2) (6P1/2) (6P3/2) IOTAL

G 2 2 2 4 2 2 4 4 6 2 2 4 % 6 6 8 2 2 4 4 6 2 2 1 83

BAOIU$= 6 , 5 0 5 8 FERMI SURFACE THICKNESS=O°5666 FERMI

E~ERGY EIGEkVALUES ~EEESES ELECTOCM VOLTS 6.6~593071~ 03 9.08280400~ 0% 1.20359837D OB 1,6375~169~ 04 1.158817110 03 1.576741496 ~ g.866735210 02 1.342398836 04 2 , ~ 2 0 8 2 0 2 9 ~ 02 3,97386363~ 03 2 , ~ 1 4 2 ~ 6 1 3 0 02 3,692758866 03 2,327023370 02 3.165985100 03 I.q82410150 02 2.69712848~ 03 1.898825220 02 2.58476q210 03 6.78501746~ 01 g.231218800 02 5o~73696930 01 7o99134089~ 02 4.~1303584~ 01 6o68433265~ 02 3,412055520 01 4.642205800 02 ~,250~508gD 01 4.3@580561~ 02 1.27C621210 01 1,728718280 C2 1.228113610 01 1.670885410 02 1,22174136~ 01 1.662215770 02 g,00~586740 00 L 2 2 4 5 2 9 6 2 C 02 7.10558317~ O0 ~,66735907~ 01 2.542736800 O0 3.459469700 01 2 , 3 0 2 8 5 3 8 ~ O0 3,133101820 CI 1.26231729~ O0 1.71742054~ CI 6.02~623180-01 8,20348322~ O0 4.43~71828~-01 6,04037128~ ~0 %.31~78111C 04

PETER 1.24301578 1.32317712 1.40850712 1.49933888 1.5q602688 1,68894846 1.8C850516 1.92512434 2.04926082 2.18138859 2.3220527| 2.47177122 2~63113729 2.80077138 0,~0C00309 2,98133362 0.~0~003Z~ 3.17352627 ~.G00~0350 3,37809638 0.00000373 3.59583853 0,000003~7 3,82759777 0,00000422 4.07427278 0.C~C00450 4.336819~4 0, C ~ 0 0 4 7 9 4,61625234 0,006005~9 %.91365238 0.0C~0~542 5.23016654 0.00000577 5.5670158% 0,00000614 5.92548911 0.000006~4 E.3C6~6726 0.~0~0686 6.71280777 0.00000741 7.14485928 0,00000789 7.6~446430 0. C0000840 8.08346408 0.00~00884 8.61370341 0.000009~2 9.16713558 0.0CC~I013 g.7558271& 0,00001078 10.381g6271 0.00001148 11.04784920 0,~C001222 11.75582018 0.00001501 12.50873825 0,00001365 13.30900298 0.00001474 14.15954281 0.01001568 15.06332563 0.00001670 16.02345288 0.(C~C1778 17.04315743 0.CCC018~3 18.12578797 0.00002015 19°27~85007 0.00~02145 20.49388311 0.00002283 21.78659222 0.00002430 22.15667383 0.000C2587 24,60789358 0. C0~02754 26.14398467 R 0.00000129 0.00000137 0. CC~CC146 0, C0~00155 0. CG000165 0. CC~00176 0. C0000187 0.00000199 0.00000212 0.00000226 0,~0000241 0.00000256 0.00000273 O.Ceccoago

RA~IAL EXPECTATION YALUES (8GHR UNITSI I/(R*R*R| I/R R R*R R#R~R~R £,0 103.28777 0.015777 3.455450-04 3 . 3 1 4 5 6 0 - 0 7 0,0 25.64864 0.065615 5 . 1 6 2 3 1 0 - 0 3 4 , 6 9 8 2 9 ~ - 0 5 C.O 25.63757 0.053683 3,616090-03 2 . 7 4 7 5 2 ~ - 0 5 2.46352~ 04 10.30748 0=062721 4.790618-05 4.501370-05 C.0 9.41920 0o~70346 3.35410~-02 I,68529D-03 C.0 g.34285 0.16e693 3.01793~-02 !.447380-03 5.871820 03 7.9%328 0.177127 3*64412D-02 2.079580-03 1.036610 03 7,85013 0.153547 L 7 6 6 8 7 0 - 0 2 1.950060-03 8.404010 02 7.5%035 0.158528 ~o936410-02 1 . 5 0 % 0 1 0 - 0 3 C.O 4.01516 0,374666 1,58588~-01 3 ° 6 2 1 9 0 0 - 0 2 C.O 3°91147 0.374857 1o60021~-01 3.778860-02 ].46500~ 03 3.42736 0.%08194 I. g02770-01 5,32468~-02 2.363290 02 3.2383% 0 . 4 1 1 6 3 2 1*956220-01 5.99886D'-02 1.87C920 02 3.12979 0.%22538 2.059030-01 6°636501-02 4,24188D 01 2.81255 0,42q594 2.197000-01 9 . 2 o 8 6 1 n - o 2 4,014210 01 2o77114 0.%35550 2,257520-01 9.720920-02 0.0 1,68351 0.821429 7.55817~-01 8,~73340-01 ~.0 1.57606 0,871270 8o~53050-01 1.07436~ O0 Z.84870~ ~2 1.3965g 0.958751 1.035750 O0 1,584190 O0 3.21035D Ol Io12531 1.171064 1,581480 O0 4,141350 O0 2.476270 01 1.08361 1,211660 1.685280 O0 4,795591 O0 0,0 0.61685 2°101167 5.000530 00 3.895750 Ol 0,0 0.48818 2.652501 8.193690 O0 I°18933~ 02 2,146300 ~I 0,%0729 3.1658~5 1.181640 Oi 2,580830 02

5.86494703605

R 0.00002931 0.00003120 0.00003522 0.00003536 0.00005764 0,0000%007 0.00004265 0.00004540 0,00006,833 G,00005144 0.0~005476 0,00005829 0.00006205 0,00006606 0.00007032 ~.00007485 0.00007968 0,00008%82 0,00009029 0,00009611 0.00010231 C,00010891 0.00011593 0.00012541 0,00013137 0.00013984 0.00014886 C.00015846 C.00016868 0.00017956 ~,00019114 C.00020347 0.00021659 0,00C23056 0,00024543 0.00026126 0.00027811 0.00029604 0.00031514 C,00033546 0.00035710 0.00038013 0.00040465 C.0004307~ 0.00045852 0,0e048810 0,00051957 C.00055308 C.00058876 0.00062673

POT~R 27.76865451 29.48541723 31.28760871 33.208230%6 55.21~82770 37.3~432618 99°55283107 41.87537q84 44.30063~87 46.82553~13 49.44481700 52.15047~5 5%.9~114401 57.77125074 60.6~013540 63=540~5042 66.40~46379 69.21282555 71.8~854694 74.4C42703~ 76°65~57129 78.59211088 80.I~126365 81,27880~09 82.0~38g872 82*4608012q 82.71813652 82.83403656 82,88371138 82.~t72252 82.~0536189 82,9~277970 82.897~2132 82,89100626 82,883747~5 82.87590276 82,8674q668 82,858510~ 82,8~891!74 82.83865880 ~2.82770887 82.816014~8 82°803~2706 82o78019218 82.77585352 82°76015057 82.74451885 82.72718~64 82.70868q72 82.68894[C6

R C.00066715 0.CE071017 C.000~5598 0,00080473 ~.0C085663 O.OCOgl188 C.0C~87069 ~.00103330 0°00109994 0.0Cll7088 0.00124639 0.00132678 0.00141235 C.CC160344 C.0C160040 E.00170361 0.0~181349 C.~01830~5 0°002~5496 0.0C218749 0.CC232857 0,00247875 C.CC2~3862 C.0~280879 C.CC288995 C,0~318278 C°00328805 C.CC368656 0.0C389917 C°00408677 C°0C435035 0.00463092 ~.0~482~58 G,0C52475Z 0.00558595 0.00584622 0.006~2972 C.CC673795 ~,0C717251 0.007£3509 0°0C812752 C.CC865170 C.CC920~68 0.00880366 C.01043594 ~,01110900 0.01182547 0oC1258814 C.01340001 0°014~6423

POT~R 82.6678605~ 82.64535984 82.62134462 ~2,59571472 82°56836354 82,53817773 82.50803678 82.47481268 82.43936951 82.%0156298 82.36124007 82.31823854 82.27238656 82,22350223 82.17139~14 82.I~585597 82.05667603 81.99562685 81.9264698~ 81.85485567 81.77881435 81.69777446 81.61154305 81.51981532 81.4222724~ 81.31858122 81o20859408 81.09134880 80,967~6845 80.83516128 80.69522062 80.54682478 83.38953692 80.22290488 80.04646095 79.85972156 79.66218691 79,45354045 7g.23264835 78.~9955889 78.75350187 78.483888~4 78.1201094Q 77.93153845 77.627530~8 77,307~235C 76°97054468 76.6162121g 76.2~374333 75,852%6238

88

R 0.01518%20 0.01616349 0,01720585 0°01831564 0.01949690 0.02075454 0.02209288 0.02351775 0.02503451 0°02664910 0.02836782 0.03019738 0e03214495 0.03~21812 0.05642500 0.03877421 0.041Z7493 0.04395683 0.04677062 0.0%978707 0,0529g806 0.05641614 0.0600~467 0.06392786 0.06805085 0.07243976 0.07711172 0.08208500 0.08737903 0.09301449 0.09901341 0.10538o22 0.I121~68~ 0.11945297 0.12713573 0,~533528 0.14406366 0.15235497 0.16~24551 0.17377394 0,18498140 0°~9691168 O,2096113q 0.22312016 0,23752082 0.25283960 0,26914635 0.28650480 0.30498~77 0.3Z&65247

POT~R 75,44170996 75.01085176 7%,55928558 7%°0864%285 73.59178273 7L07477589 72.53%87877 7t.97150134 7638397686 70.77154177 70.13353460 69,46861646 68.77~80855 68.0545%052 67.30369481 66.82244438 65.71007066 64.86587070 63.g896~821 63.08070%88 62.1588378% 61,1638547% 60.15572346 59.1146%012 58°04112706 56.93608766 55,80080335 54.63678345 53,44550787 52.22814955 50.98542223 49,71770655 48,42531759 47.10886893 45,76942Z67 44,40849084 43.02783850 41o62922766 AO.21&3284q 58.78474786 ~7.34250336 ~5.89051885 34,43310236 32.97567876 31.52355287 30°08052~65 18,64632357 27.22798228 25.82157~57 24.4333685%

R POT~R 0,34559075 23.06968819 0.36787944 21.73770195 0,39160563 20.4%%27263 0.41686202 19o19465906 0.4%374731 17og9221701 0.47256655 16o83842924 0.50283158 15.73365604 0.53526143 14.67812007 0,56978282 13.67233107 0.60653066 12.71716041 0.6456%853 11.81264251 0.68728928 I0.957233~6 0.73161563 10.1%765637 0.77880078 9.38004385 0.82g02912 8.65132t5g 0.88249690 7.95979278 0.@39%1306 7.30522291 1.00000000 6o68812%13 1 , 0 6 4 4 9 4 4 6 6.10951646 1.13314845 5.56937870 1,20623025 5.068499%0 1.28402542 4.60641625 1 . 3 6 6 8 3 7 9 4 4.18243847 I.45499141 3.79552254 1,54882030 L%~424457 1.64872127 3.12680245 1.75505466 2,8~099449 1.86824596 2°58426404 ],98873747 2°35583635 2.11700002 2.14684898 2,25353479 1o96054476 2,59887529 1.79235590 2,55358946 I,6400069! 2.71828183 1.50150108 2.89359594 L37516203 3.08021685 Io25959123 Bo27887377 1.15570766 3°49034296 1,05767077 3.71545074 I°00474096 3.05507672 1.00000000 31.I0908815 i.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

POCC~I~ NUCLEAR CHARGE= 8 4 . 0

RADIUS= 6 . 5 1 6 7

FERMI SURFACE THICKNESS=O,5666 FERMI

(5P3/2) 4 (5D312) 4 (505/2} 6 (68112l 2 (6Plt2I 2 I6P3/2) 2

EEERGY EIGEEVALUES FYEEERGS ELECTRC~ VOLTS 6 , 8 6 6 4 9 0 9 6 0 03 9 , 3 4 2 0 6 6 9 3 0 04 1 , 2 4 3 4 6 4 5 5 ~ 03 h 6 9 1 7 7 0 8 3 0 04 1.19786549C 03 1.62973193C0& 1.01548774D 03 1,38160153E 04 3 . 0 3 4 0 1 9 3 9 0 02 4 . 1 2 7 8 7 4 ~ 0 0 03 2 . ~ 2 2 8 2 0 5 0 0 02 3 . 8 4 0 5 3 1 9 8 0 03 2 . 4 1 1 4 7 6 9 1 0 02 3 . 2 8 0 8 8 6 6 8 0 03 2 . 0 6 0 1 9 3 5 9 ~ 02 2 , 8 0 2 9 5 5 1 9 0 03 1.~7281431C 02 2 , 6 8 4 0 7 ~ 0 5 0 03 7 . 1 4 1 4 9 5 4 2 0 01 9o716218760 02 ~ . 2 0 5 6 2 0 8 9 0 01 8.44293339C G2 ~,178189430 01 7 . 0 4 5 0 8 2 0 7 0 02 3.639085110 01 4.95108447C 02 3.4%549090D 01 4,687693730 02 1 . 4 3 1 5 t 2 0 5 D Ol 1 , 9 4 7 6 1 5 0 9 0 02 1.38530137C 01 1 , 8 8 4 7 4 ' ~ 7 0 02 1 . 3 3 0 2 0 0 6 5 0 01 1.809777890 02 9 . ~ 4 8 5 7 0 5 7 0 O0 1,35353287C 02 7 . 8 6 4 8 2 9 7 2 0 00 1 . 0 7 0 0 3 3 6 8 0 02 3.06148523D O0 4 , 1 6 5 2 4 2 5 0 0 C1 2 . 7 8 7 7 2 6 1 9 0 O0 3 , 7 9 2 7 8 5 1 1 0 O1 1.47C848C90 O0 2 . 0 0 1 1 3 2 9 5 0 01 7.344380550-01 9 . 9 9 2 2 5 0 ~ 7 0 CC 5.312122470-01 7 , 2 2 7 3 0 1 9 8 0 O0

TOTAL

4 . 4 4 3 8 2 8 5 3 0 04

SHELL (1S1/2) (281/2) (2Pl/2I (2P312) 1381/2) (3Pl/2) (3P312) (303/2) (30512) (481/2) (4Pl/2) (4P3/2J (4D3/2I (~0542) (4F5/2) (4F7/2) (581/2)

¢ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2

(5PI/2)

2

84

R

0.00007527 0.00008012 0.0C008529 0.00009079 0,000C96E5 0oC0010288 0,00810952 0.00011658 0.00012410 0,00¢13210 0.00014062 0.0001'%969 0,00015934 0.00016962 0o0CC18056 0.0C019221 0.00020460 0,00021780 0.00023184 0.00024680 0.00026271 0.00027966 0.0002976~ 0,00031689 0,0C033733 0,C0035909 0.00~38225 0,0CC40690 0.00043314 0,0CC461C8 0.00049081 0.00052247 0,00055616 0,00059203 0.00063022 0,00067086 0,00071413 0,00076019 0, C0080921 0,00086140 0.C0091696 0, C00976~0 0, C0103905 0o001106C6 0.00117740 0,00125333 0,00133417 0.00142021 0,0015U81 0.00160931

FCT~R

64,63900926 67.51886425 70.32963445 73.01844431 75.52206160 77.76930159 79.6876425~ 81.21750076 82.33443140 83.06849907 83.50012979 83.72835682 83,837~2150 83.88417291 83,900713~8 83.90361739 83.9~064107 83°89512759 83.88840471 83.88094737 83,87289673 83.86627286 83.85505445 83.84520607 83.8346864'% 83,82~5070 83.81145085 83,79863561 83,78495034 E3°77033675 83,75473272 83.73807204 83.72028413 83,70129382 83.68102103 83.65938047 83,63628135 83.61162705 83.58531476 83.55723515 83,52727197 83.~530169 83.46119313 83.42480699 83.385~549 83,34460193 83.30046024 83.2533~459 83.20321890 83,14~73645

RADIAL EXPECTATION VALUES (8OHR UNITS) IlIA*AiR) 1/R R R*R R*R~R*R 0.0 105.25615 0.015522 3.348570-04 3.121730-07 0.0 26.19244 0,06~5!0 4.993280-03 4.401510-05 0,0 26.18185 0.952716 3 . 4 9 0 7 1 0 - 0 3 2 , 5 6 6 5 2 0 - 0 5 2 . 5 7 0 3 1 0 04 2 0 , 5 8 6 7 0 0,061880 4,663400-03 4.266210-05 C,C 9.61375 0.167476 3 . 2 2 3 5 1 0 - 0 2 t . 5 7 3 9 1 D - 0 3 0.0 9.53724 0,!57889 2.q14460-02 1.350~00-03 8 . 1 5 6 9 1 0 C3 8.06645 0°174526 3=53827D-02 1°96031~--03 1 . 0 8 8 5 2 0 03 7.97374 0.151176 2°681950-02 I.26801D-03 8 . 7 7 5 5 3 0 02 7.65104 0.156207 2°850~60-02 1.416~00-03 C.C 4.10291 0.367727 1.527700-01 3.358660-02 C.O 3.99936 0.367585 1.53875~-01 3,491030-02 1.547390 03 3,49091 0.402100 1.837200-01 4 , 9 5 7 9 4 C - 0 2 2.50877C 02 3.30375 0.¢03597 1.88003~-01 5,52787D-02 1 . 9 7 4 3 7 0 02 3.19068 0 . 4 1 4 4 8 4 1,980570-01 6,12514~-02 4 . 5 3 7 0 4 0 01 2.88201 0.418218 2°076650-01 8,137450-02 4 . 2 8 8 6 6 0 01 2,83901 0°42~055 2 . 1 3 4 0 4 ~ - 0 1 8 . 5 8 8 6 3 0 - 0 2 C.O 1,74401 0.800237 7.170250-0! 7,~30530-01 0.0 1,62822 0.846107 8.058720-01 9.488720-01 3 . 0 9 9 2 6 0 02 1,44011 0.931562 9.769770-01 1.401010 O0 3.631100 ~I 1,L7905 1.118333 1.436760 O0 3.3~8180 O0 2 . 7 9 2 8 2 0 01 1,13621 1,15580~ 1.536150 O0 3.85063D 00 ~.0 0.65387 1.989027 4.466110 O0 3°052130 Ol C.0 0.53184 2,434419 6.83786~ O0 7.963840 01 2 . 7 6 2 0 8 0 01 0,44843 2.86~053 9,61070D 00 I.651710 02

6,04596203005

8

POT*R

0.00171310 83.09273941 0,00182359 83.03200846 0,00194120 82.~6731235 0,00206640 82.8984075G 0.00219967 82,82503765 0.0023415# 82,74693350 ¢ .002%9255 8 2 , 6 6 3 8 1 2 3 6 0,00265331 82,57537788 0,00282443 82,48131978 0.00300659 82,38131362 0"00320050 82.27502060 0.00340692 82.16208740 C,00362664 82.04214603 0.00386054 81.91481374 0,00410952 81,77969286 0 °00437457 81.~:3637077 0.00465670 81,48%41970 0,00495703 81,32339664 0"00827673 81.15284310 0.00561705 80.97228484 0,00597932 80.78123156 0.00636496 80,57917640 0,00677546 80.3~559546 0,00721244 80.13994719 0,00767760 79.90167177 0.00817277 79.65019051 C.00869986 79.386905~0 0,00926096 79,10~199~0 0,00985824 78.81043636 0.01049404 78.499~6239 0.01117085 78.17310864 0,01189130 77.82919476 0.01265823 77.467~3440 0.01347461 77.087~4234 0.01434365 76.6882~310 0.01526874 76.26928000 C'01625349 75,82992372 0.01730175 75.36957723 0"01841761 74.88767533 0,01960545 74.38367488 0.02086989 73,85703556 0.02221588 73,30719112 C.02364868 72.73351763 0.02517389 72,13530567 0,02679747 71,51174679 0 "02852576 70,8E193~87 0"03036551 70,I~491775 0 "03232392 69.47969CC6 0.03440863 68.7~528945 0.03662780 67,98081613

8 R POT*R 0.88741028 C.03899009 67.18546602 0°04150473 66.35854787 0.94464333 0.04418156 65,49948094 ~,00556759 0,04703102 64.60778827 1.07042113 C.050¢6426 63,68308719 1.137~5736 0.05329313 62.72509231 1.21294605 0.05673024 61.73364441 1,29117435 0.06038903 60.70876180 1.37444794 0,C6428379 59.65073020 lo46309221 1.55745355 C,06842973 58,56017845 0,07284307 57.43813366 !.65790068 1.76482608 0.C77~4105 56.28595557 C.08254201 55.1051562~ 1.87864759 0.08786552 53.89711507 !.99980995 2.~2878661 0,C~353236 52.6628252C ~.~99~6467 51.4G2850q6 2.26608155 0°10598604 50.11748825 2.41223125 0,11282156 48°80712696 2.56780680 C.1~009792 47.47250532 2.73341611 0.12784357 46.11485707 2,90970630 3.09736624 0,13608877 44.73579945 0.14486575 43.33711318 3.29712920 0,1~420878 41.92055412 3,50977576 3,73613685 0.16415440 40.48773836 3,97709697 C.17474145 39.04062577 29.3869926~ 0.18601130 37.58091135 C,19800800 36,11267311 C.21077842 34°64054443 0.22437246 33,17010278 C.23884324 31.70629487 C,2~424730 30,25209324 0.27064485 28.80887160 0,288C9994 27.37787976 0,30688079 Zfi.96206111 C,32646000 24.56658728 0.34751486 23.19822997 C.36992764 21.86421407 0.39378593 Z0.57074624 C,4!918294 19o32235240 0.4~621791 18.1214855~ C.47499650 16.96909314 C.5C563114 15.86546967 C,53824155 14.81104500 C.57295514 13.80680752 0.60990757 12,85348332 0.64924323 11.95055671 C.69!11582 11.09548992 0°73568897 10.28442424 0,78313683 9 , 5 1 3 6 2 1 5 ~ 0,833E~481 8.78053875

89

POT*R 8.08424384 7.~2489201 6.80321921 6.21994301 5.67549736 5.16997380 4,70309606 4.27431992 3.88272856 3.52698~86 3.20520751 2,91498118 2.65350X48 2.41778307 2.20491612 2.01220717 1.83727357 1.67803553 1.53269465 1.39970628 !.27776607 1,16582408 1.06379691 1.00582376 1,00000000 1.00000000

POT~R

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ASTATINE ~UCLEAR CHARGE= 85°0

SHELL {ISI/2) I201/2) (2Pl/2I {2P3/2) (301/2) (3PI/2) (3P312) {303/2) (305/2) (4SI/2) (4P~12) (4P3/2| |403/2) (4D5/2| I4F5/2) (4F7/2) (50112} (5PI12) ~5P3/2) (503/2) (505/2) (6SI/2I [6PI12} (6P3/2} TDTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 3

85

R 0,00007527 0,00008012 0,00008529 0. CCC09079 0.0000N685 0. f0CI0288 0,000109E2 0.00011658 0. C0012410 0, C0013210 0. C0014062 0. CD0149~g 0.00015934 0. CCC16982 0, C0018056 0,00019221 0,00C20460 0.00021780 0,~CC231~4 0.00C24680 0,~002~271 0,00D27~66 0.~0029769 0,00C3~689 0.00033733 0.00035909 0,00038225 0.00~406~0 0~00043314 0.~0C461C8 0. CCD490fii 0. D0C52247 0,00C55616 0,00¢59203 0°@0063022 0,00E67086 0.0~(71413 0.0007E019 0,00~8~921 0.~086140 0,000916~6 0, CCC97610 0.(i0103905 0.~0110600 0. CC117740 0.001253~3 0.00133417 0,00142021 0.00151181 O, CCi6Cg~l

FABIUS= 6.5167

FERMI

SURFACE

E~ERGY EIGE~VALUES RY[RERGS ELECTRC~ V~LTS ~.06CE1477D 03 9 . 6 0 6 4 5 0 3 3 0 04 1,28430633D 03 1 . 7 4 7 3 3 7 2 9 0 C4 1 . 2 3 7 7 7 9 4 8 0 03 1.68403811804 1.C44758250 03 1,42142495C 04 3.15030442002 4.28608367~03 2.~34467500 02 3 . 9 9 2 4 3 1 0 7 ~ 03 2.4~768398~ 02 3.398173990 03 2.139683230 02 2.91110323~ 03 2.~4729949~ 02 2,7854~2370 03 7,509163460 Ol 1,021644228 03 6.548434660 Ol 8.9093~1810 02 5.450249940 01 7*415228550 02 3.872751430 01 5.268994500 02 3.66599923~ O1 4.987701948 02 1.598296490 Ol 2,17453~80E 02 1 . 5 4 8 1 6 2 3 3 0 O1 2 . 1 0 6 3 2 1 2 9 0 02 1.44209C090Ol 1.96200683002 1.09288964D Ol 1.486909150 02 8.E41987120 O0 1.175768270 02 3.598116270 O0 4,89534513~ O~ 3,288215690 O0 4.47371610D C1 1.68098759D O0 2 . 2 8 7 0 3 4 0 5 0 C1 8. E96157780-01 1.18313835~O1 a.19~730740-01 8,43491966~ O0

4,57~569300

FET~R 65.408358~7 68,32248574 71.16670420 73.88750920 76,420N1563 78,6~489113 80.69605060 02.18410C73 83,31430554 84,95708737 E4.493829~3 84.72474405 ~4.83517615 84.88236815 84,89904779 84.~C~94~55 64,8~888763 84.89325974 84.88640397 34,8788~061 84,87~59219 E4,RE~79870 84.8~239823 84.84235451 E4,83162540 84*820~6509 84.8079245~ 84.79485134 84.78088976 84.76598026 ~4.750~5940 84,73305959 84.71490878 84.6~553024 E4,67484223 84.65275773 84.62918409 84,60402275 84,57716884 84.54851~86 ~4,517~3027 84°48530116 84,45048981 84,41335429 ~4,37374406 84.33149952 84,28645161 84,23842134 E4.18721939 84,13264565

04

6.230641420

R 0,00171310 0.00182359 0,00194120 0.00206640 0.00219967 0,00234154 0,00249255 0,00265331 0,00282443 0,003,30659 0,00320050 0,00340692 0,00362664 0,00386054 0,00410952 C .00437457 0,00465670 0.00495703 0,00527673 0,00561705 0,00597932 0,00636495 0,00677546 0,00721244 0.00767760 0,00817277 0,00849986 0,C0~26096 0,00985824 0,01049404 0,01117035 0,01~89130 0,0126~823 0.01~47461 0,01434365 0.01526874 0,01625349 0.01730175 0,01841761 0.01960545 0,02086989 0,02221588 0,92~64868 0,02~17389 0,02679747 0.02852576 0.03036551 0,03232392 0,03440863 0,03662780

THICKNESS=0.5b6~

FERMI

RADIAL EXPECTATION VALUES (BOHRUNITS) I/(R~R~R| I/R R R*R R~R*R*R C.O 107.26424 0.015272 3.245440-04 2.941100-07 0,0 2b,74903 0.063428 4,830460-03 4.12479~-05 0.g 2 6 . 7 3 9 2 2 0.051768 3.370000-03 2.398100-05 2,68068D 04 20.86677 0,06]060 4.54094~-03 4.04~810-05 C.0 9.812~4 0.16467~ 3.117280-02 1.47232t-03 C.O 9.73544 0.155149 2.815170-02 1.260530-03 6*4~=8C20 C3 8,19010 0,171992 3.436680-02 1,849190-03 I . 142490 08 ~,09783 0,148870 2.600660-02 Io141920-03 7.761E5 0.~83951 2.768~60-02 1.33501~-03 9,158310 02 C.O 4.19220 0.36C969 1.472110-01 3,1!6620-02 4.08881 C.360516 1.4801~D-0! 3.227630-02 C.C 1 . 6 ~ 3 5 7 8 03 3°55488 C.395214 1,774690-01 4,620871-02 2.661430 02 3,36952 0.39~840 1.807~70-0Z 5.100990-02 3,25178 C,4067~0 1,90635~-01 5,66126~-0~ 2.081930 02 4. 84440D 01 2,95107 6,407520 1.967000-01 7,228720-02 4 . 573920 D1 2,90640 0.413255 2.021650-01 7,629270-02 G,O 1,79525 0,779958 6,809060-01 6,589790-01 C.C 1,68099 0,822167 7,60472~-01 8.41095~-0~ ~.3t~ClD 02 1,48372 ~,905~34 9.232750-01 1.244540 O0 ~.076790 01 1,23146 i°07~796 ~ , 3 1 5 8 0 0 00 2,762480 00 ~o 124830 01 1.18T25 i. I06858 1.404320 O0 3.162200 O0 C.0 0o68955 1,892891 4,035520 O0 2.459640 O] 0.0 0.571E8 2.268520 5.901330 00 5°765410 Ol 3.389180 01 0.48457 2.658889 8.164860 O0 Io15956~ 02

05

POT*R 84.0744E881 84,01252594 63,94652206 83.87622979 83.801388N5 83,72172~24 83,63695489 83,54677441 83.45087030 83.348~1385 83,2&056193 E3,12545606 ~3,CC~22622 82,873482~C 82,735824~2 82.~83385 82.4~507865 82.271111C2 82.0~675~ 81.9136689~ 81.7!921943 81.51360~75 81.296301D9 81.0~615473 80.82440133 80.56865544 80.2~8S120£ 80,014546~5 79,714~I020 79,39935~79 79.06720228 78,717~57~5 78,~033646 77.96425031 77.55882358 77.13340C~C 76.68735519 76,22009129 75.7110493~ 75.21~6246 74.~853~50~ 74,12765300 73,~578214 72.939038~7 7Z,~06~7729 71,84746024 70.9E072720 70.24535315 69,80038308 68,72492859

R C,03899009 0.0~150473 0.04418156 0,04703102 C,0~006426 C,05~29313 0.09673024 0,06038903 C.06428379 0.~E842973 0,D7284307 0,077~4105 0.082~&201 £.C~786552 0.09353236 CoC~9E6467 C,]0598604 C.112~215~ C,12009792 0.12784357 e,13608877 C.144~6575 £.I~420878 toi6415440 0.17~7~45 ~°I~601130 C.I~800800 f,21C77842 C.2~4~7246 C,2~884324 0.2~424730 ~,270E4485 C,2~80999~ C.3066807~ D.3264E000 C.3~751~86 C.~£~92764 0.3~378593 C,41918294 Co446~17~I 0°474~650 C,50563114 C,5~8~4155 0.572~5514 C,66990757 ~o6492~323 C.6~]]15~2 C.7~568897 C.78~3~85 Q,833E4481

POT*R 67.91820086 67,07952266 66°20832832 ~5.30414616 64,36660172 03,39542047 ~2.39046600 61.35179845 60,27976849 59.17508670 58.03885762 56,8724815E 55,67744142 54,45501525 53.26605850 51.93102910 50,63019734 49.3048158~ 47.953337]7 46.57950191 %5.18419025 43,76918265 42.3362[626 40,88691818 39.42318432 37,94761833 36.40412198 34,977~8292 33.49447050 32,01840523 30,55212337 29°09645000 27,6542~924 26,22791854 24.82367006 23.448%9084 22.10941997 20.81212~78 iq.5604&172 18.35626204 17.20023714 16.~927~862 15.03466896 14o02712431 13,070019~6 12.16391708 Ii.3037~686 i0.48586781 go706917~2 8.96485120

90

R 0.88741028 0.9446433~ t.0955675g Z.07042113 1.13945736 1.21294608 1.29117435 I.~7444794 1,46309221 1.55745355 1.65790068 1,76482608 1,87864759 1.99e80995 2.12878661 2.2660~155 2,41223125 2,56780680 2,79341611 2,90970630 3,09736624 5,297[2920 9.50977576 3,73613695 3,97700697 29,38699264

POT*R 8.25923699 7.59046580 6.95932502 6,36646135 5.8~229387 5.29701571 4.82058429 4.38271718 3.98264681 3.61896264 3.28950190 2.99147994 2.72182742 2.&7747554 2,25565029 2.05389976 1.87012923 1.70248192 1.54931861 1.40915187 1.28068572 1.16282501 1,05704221 I*00332125 ~.O000OO00 I*00000000

POT~R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

RAOC~ NUCLEAR CHARGE= 8 6 . 0 SHELL llsl/2| 1251/2! (2P1/21 12P3/2) (3S1/2) (3Pl/2) 13P3/2) (3D3/21 (3D5/2) (4Sl/2) (4P1/2) 14P3/2) I4D3/21 1405/2) (4F5/2) (4F7/2) (5Sl/2) (5P1/2) (5P3/2) 1503/2) {505121 (6S1/2I (6P1/2I I6P312) 10TAL

G 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 86

R

0.00007527 0.00008012 0.00008529 0.00009079 0.~0C07665 0.00010288 0.00010952 0.00011658 0.00012410 0 . CCC13210 0.00014062

RAO:I~S= 6.6,,666 PERMI

4 , 7 1 8 0 0 7 6 5 0 04

FCT~R 65.32212577 68.29063001 71.20297702 74.00~0963 76.63977271 79.03093401 81.10377807 82.78997653 84,05052612 84.89963995 85.40971665

0.00014969

85.68370567

0°00015934 0.00016962

85.81629275 85o873?4235 85°89475608 85,89930856 85,89678759

0.00018056 Q.,.00019221 0,C0020460

SURFACE THICKNESS=O.5666 FERMI

Et~ERGY E IGENV~LUES R¥E~ERGS ELECTRON VOLTS 7 . 2 5 8 8 0 6 8 7 0 03 9.875824510 ~ 1,32812067C 03 1,80422695D 04 1 , 2 7 8 6 8 2 5 4 0 03 1 . 7 3 9 6 8 5 9 5 0 C4 h C 7 4 4 8 6 8 9 0 03 1 . 4 6 1 8 7 1 6 5 0 C4 3 . 2 6 8 6 8 3 4 5 0 02 4.44850243003 3,04921466D 02 4 . 1 4 8 5 4 8 0 2 0 03 2 . 5 8 5 6 5 3 6 9 0 02 3 . 5 1 7 8 5 9 4 2 0 03 2 ° 2 2 0 8 8 8 6 4 0 02 3 . 0 2 1 5 8 8 ~ 2 0 03 2 , 1 2 3 2 8 2 6 9 0 02 2 , 8 8 8 7 8 9 8 0 C 03 7 , 8 8 8 2 0 9 0 3 0 01 1 . 0 7 3 2 1 4 5 0 0 03 6 ° 5 0 2 4 3 4 2 0 0 ~1 9.390968800 02 5 , 7 2 9 3 5 5 7 5 0 01 7 ; 7 9 4 9 6 0 3 8 0 02 4 . 1 1 3 1 5 1 3 1 0 01 5 . 5 9 6 0 6 5 7 5 0 02 3 . 8 9 2 5 4 9 3 0 8 01 5 , 2 9 5 9 3 0 0 9 0 02 1 . 7 7 1 0 1 7 2 8 0 01 2 . 4 0 9 5 2 2 1 4 C 02 1°716732200 01 2 . 3 3 5 6 6 5 6 6 0 02 1 . 5 5 7 5 2 7 8 1 0 01 2 . 1 1 9 0 6 3 3 1 0 02 1 . I 9 4 3 0 5 7 6 0 01 1 . 6 2 4 8 8 8 7 9 0 02 9 . 6 3 8 3 9 0 ~ 2 0 O0 1 . 2 8 4 1 2 1 3 3 0 02 4 , 1 5 3 9 0 2 4 3 C O0 5 , 6 5 1 5 0 8 8 8 0 01 3°80548824C O0 5,17748092C 01 1 ° 8 9 4 3 6 8 9 5 0 O0 2 . 5 7 7 3 ~ 5 7 9 0 Cl 1 , 0 0 8 9 0 0 6 2 0 O0 1 , 3 7 2 6 3 9 5 6 0 01 7.097561030~01 9 , 6 5 6 4 ~ 4 7 1 ~ CO

0°C0021780

85.89125719

0,C0023184 0,00C24680 0, C0C26271 0o00027966 0.00£29769 0.C0031689 0, C0033733 0.00035909 0,00038225 0, COC4C690 0.00C43314 0.00046108 0.00049081 0,00052247 0,00055616 0.000~9203 0,00063022 0.00C67086 0.00071413 0.00C76019 0, C0080921 0.00086140 0.00091696 0.00097610 0,00103905 0 . C0110606 0.00117740 0°00125333 0. C0133417 0.60142021 0.00151181 0.0016C931

85,88433560 85,87660526 85,86824335 85,05928024 85°8~9696~ 85°83945568 85,82851508 85.81682790 85,80434406 85.79101011 E5.77676908 85.76156019 85.74531870 85,72797560 85,7C9~5737 85.68~6f1568 85°66857714 85.64604295 85.62198861 85.55631358 85,56891091 85,53966692 85.5G846077 85,47516414 85,43964076 65,40174606 E5.36132671 85.31822022 85.27225450 85.22324742 85.17100641 85.11532797

RACIAL EXPECTATION VALUES (BOHR UNITS) I/(R*R*RI I/R R R*R R*R*R*R ~.0 109.3~647 0,015027 3.146000-04 2,771990-07 C.O 27.31762 0,062368 4,673690-03 3.866830-05 C.C 27.31019 C.050838 3 , 2 5 3 7 6 0 - 0 3 2 * 2 4 1 3 0 9 - 0 5 2.794750 04 21,14776 0,060259 ~.42298~-03 3.839090-05 C.O 1 0 . 0 1 3 ~ 8 0.161934 3 , 0 1 5 2 5 0 - 0 2 1 . 3 7 7 9 5 8 - 0 3 C.O 9.93765 0 , 1 5 2 4 7 3 2.71984~-02 1 . 1 7 7 1 6 0 - 0 3 6 . 7 6 0 6 3 0 03 8.31~33 0,169524 3.339140-02 1,745570-03 1 , 1 9 8 5 7 0 03 8.22241 0 . 1 4 6 6 2 7 2 . 5 2 2 7 8 0 - 0 2 1 . 1 2 1 2 7 ~ - 0 3 ~ . 5 5 2 5 8 0 02 7.87274 0,151758 2.689610-02 1.259320-03 0,0 4,283C1 0,354393 1.419029-01 2.894030-02 C°O 4.17986 0 , 3 5 3 6 4 3 1 , 4 2 4 3 4 0 - 0 1 2 , 9 8 6 3 2 ~ - 0 2 1 . 7 2 3 6 9 0 03 3,61928 0,388531 1.715060-01 4.310690-02 2 . 8 2 1 5 1 0 02 3 , 4 3 5 6 4 0,388347 1.739740-01 4,713370-02 2o19371D 02 3.31310 0.399203 1.836070-01 5 , 2 3 9 6 9 0 - 0 2 5.164370 01 3.01977 0 , 3 9 7 6 3 1 1.866690-01 6 . 4 5 1 8 0 0 - 0 2 4.870200 01 2.97336 0.~03080 1.918920-01 6 . 8 0 9 9 5 0 - 9 2 O.O 1 . 8 4 7 1 3 0.760576 6.472870-01 5.937940-01 C,O 1.73430 C.799479 7,187220-01 7.481810-01 3.64602D 02 1.52737 0.881763 8.741110-0! 1.110210 O0 ~,54832D 01 1.28278 1,030181 1.212780 O0 2,315490 00 3.471240 01 1.23703 1 . 0 6 3 3 1 6 1 . 2 5 2 7 7 0 O0 2 . 6 4 1 8 9 0 O0 C.C 0.72445 1,808351 3,676840 O0 2,02134D 01 0.0 0.~0939 2,133574 5.197770 O0 4,37874D Ol 4.040170 01 0.51768 2 . 4 8 5 6 3 3 7 . 1 2 5 3 4 0 O0 8 . 6 3 8 6 6 0 01

6 . 4 1 8 9 9 0 9 4 ~ 05

R 0.00171310 0.00182359 0,,00194120 0.00206660 0.00219967 0.00234154 0,,00249255 0.00265331 0.00282443 0.00300659 0.00320050 0,00360692 0,,00362664 0.0038605~ 0.00410952 0,00437457 0,00465670 0,00495703 0,00527673 0 , 0 0 5 6 1705 0,00597932 C.00636496 0.00677546 0.00721244 0,00767760 0.00817277 0,00869986 0,00926096 0.00985824 0.01049404 0.01117085 0,01189130 0,01265fl23 C.01347461 0,01434385 0.01526874 0.01625349 0,01730175 0.01841761 0,01960545 C,020~6989 0,02221588 0.02364868 0,02517389 0,02679747 0.02852576 0.03036551 0.03232~92 0.03440863 C.03662780

POT#R 85.05559729 84.99278785 84.52546097 E4,E5376547 84.777~3727 e4.6q619509 84.6057601~ 84.51781576 84.42004733 84o31612188 84.20569202 84.08839575 83,96385626 83.83168155 83.69146615 83°5427~10 83.38~20771 83°21827544 83,041~2196 82°85446286 82,6565~720 82,4~740700 82.22635663 81.99289218 81°74644082 81.48~1028 81,21218854 80,92314402 80.61862(34 80.257~6820 79.g6048~30 79,60549594 7~.23229725 78.8~020290 78,428~370G 77.95664571 77.5~3q0414 77.06q71839 76.57352072 76.05475463 75.51285114 74.9471q787 74.35710932 73,74180587 73.10041035 72°43196533 71.73546770 71.009~1479 70.25434816 69.~67891~6

R 0oC3899009 0.04150473 0.04418156 0oC4703102 C.050C6426 0.05329313 C.05673024 C,0~038903 0.06428379 C.06842973 C.07284307 0.C77~4105 0,0~2~4201 0.08786552 0.09353236 C,09956~67 0,10598604 C°11282156 0°12009792 0,12784357 0,1~08877 0,1~486575 C.1~20878 C. 16415440 0.17474145 C.18601130 C, IC800800 C,21077842 0.22~37246 0.23~84324 C.25424730 0,27084485 C,28809994 C.3C6~8079 C,32646000 0.3~751486 0.369527~4 0.35378593 C.41918294 0,44621791 C.47459650 C.50563114 0.53824155 C,57255514 C.6C950757 C.64924323 0,65111582 C.73568897 0.78313683 C.833~4481

POT*R R 68.64977220 0.88741028 67.79932694 0.94464333 66.91599807 1.00556759 85.9993242C 1,07042113 65.048~3716 1o13945736 1.21294605 64.06457521 63.04612867 1.29117435 61.99370472 1o3744~794 60.90772357 1.66309221 59.78897790 1.55745355 58.63864237 1.65790068 1.76482608 57.45814166 56.24890957 1.87864759 1.99980995 55.01210960 53.74846229 2.12878661 52,45833810 2.26608155 51o1420062~ 2.41223125 2.56780680 49.79999941 48,43328712 2,7334~6!1 47,04330690 2490970630 45.63178602 3.09736624 44,20049669 3.29712920 ~.50@77576 42.75115555 41.28543273 3°73613685 3.97709697 39,80540122 3 8 . 3 1 4 ~ 1 1 8 7 29.38699264 36,81558721 35.31559063 33.81945322 32.33119735 30.8527g844 29,38548917 27.93143552 26.494S422g 25,0822927~ 23.70057445 22.35651171 21.05517023 1~.79973224 18.591610~8 17.43132847 16,31955283 15.25738997 14°24615960 13.28583114 12.37430076 11.50762727 10.6815883~ ~.89316576 9.14088578

91

POTtR 8.42470802 7.74518429 7.10311207 6.47916326 5.93389]64 5.40779111 4.92115900 4.47393257 4.06527275 3.69339469 3o3556474~ 3.04887629 2.76993077 2.51593689 2.28z~7692 2.07347369 1.88112636 1.70575120 1.54575688 1.39962031 Io26596000 1.14360568 1.04015582 1.00022297 1.00000000 1.00000000

POT*R

LU, CARLSON, MALIK, TUCKER, AND NESTOR

FRANCIUM NUCLEAR CHARGE= 87.0

SHELL 6151/2| (251/2| 62PI/2) (223/2) |351/2) (3P1/2) ( 3 P 3 /2 1 4303/2) (3D5/21 {451/21 (4P1/2 | {4P3/2 | 6403/2 | (~D5/2) ( 4 F5 /2 1 [4F7/2) (551/21 (5PI/2| (5P3/2) (5D3/21 (5D5/2) 6651/2| 66P1/2) (6P3/2) 6751/2) IOTAL

2 2 2 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 i 67

R 0.00007527 0.00008012 0.00008529 O*OCCCG7g 0,000096E5 0. C0010288 0.C0010952 0.06011658 0.0~C12~10 0.00013210 0.00014062 0, C0014969 0.00~15934 0.00{16~62 C. 00618056 0.00C19221 0.00020460 0.0~021780 0.00C23188 0.00024680 0,00£26271 0.00027966 0. CC629769 0.0CC31669 0.000B3733 0,00E359~9 0.00038225 0.00~406g0 0.00043314 0.000461C8 0.00049061 0. C0£52247 0.~CC55616 0, C~E59203 0.00063022 0. C0~67066 0, GCC71413 0.00076019 0. CCC80921 0,00~861~0 0, CC091696 0, C0097610 0,0~1~905 0.00110606 0. C0117740 0,0012~333 0. C~133417 0,00142021 0.00151181 0. C~1609~I

R~IUS= 6.6444

FERMI SURFACE THICKNES$=Oo5666 FERMI

ENERGY EIGENVALUES R~EEERGS ELECTRON VOLTS 7.4~1232500 03 1.01512307005 1.369318210 03 1.8629g~500C4 1.320932170 03 1.797167840C4 1.105001820 03 1.50338813~ CA 3.39564334G 02 4.61987463~ 03 3.170420400 02 4.313452070 03 2.678666~7~ 02 3,644406770 03 2.367f8983~ 02 3.13886&~30 03 2,20403951~ 02 2.998661886 C3 8,3119~5600 Ol I,]30859690 03 ~o300565330 01 g.93266536~ 02 6,048208576 Ol 8,22876921t 02 4.39300775~ 01 5,97681~846 C2 4.157843650 Ol 5,65687102t 02 I.$8238019~ Ol 2,697087710 02 1,923706860 01 2 , 6 1 7 2 6 0 8 ~ 02 1.70926427~ Ol 2 , 3 2 5 5 0 ~ 2 0 02 1,331759710 Ol ~.811899030 02 1.05791885D 01 1.439330330 02 5.052036510 00 6,8734~724~ Ol 4,66206039E 90 6,34287302~ Ol 2,4fl1883090 00 3.267834000 01 1,418928880 30 I°93049530~ CI 1.038588180 00 1,413030380 CI 2,801498526-01 3,811~2279~ 00 4.859219W7~

04

FCT~F 66.08153299 69,08454B05 72,03033716 74.86675852 77.53072683 79.94967559 82.0466041% 83.75238941 85.02757444 85,88653746 86.40251~72 86,67966459 86.81376160 86.87184453 66.89306477 86.897628~8 86.89503387 ~6.88939046 86.88233551 86.874@5794 86.EE593668 86,85680210 86.84703612 86.83659568 86.82544298 86.81352832 86,8C080056 86.7872~516 86.77268395 86.75717494 86.74061204 86.72292483 86.70403831 E6.68387257 ~6.66234256 ~6.63935772 86.61~82168 86,58363193 86,56067947 86,53084~43 86,49901569 66,465050~2 86,*2881415 ~6.39015937 86,348~3010 86,30496099 86o25807696 86,Z(809280 66.15481270 £6,~$802987

RADIAL EXPECIATION VALUES (BOHRUNITS) I/(R~R~R) I/R R R#R R~R~R*R C.O 111°39967 0.01~786 3°049790-04 2.613160-07 0.0 27.90159 0.061328 4.52256~-03 3.62~760-05 0.0 27.89578 0.049926 3.1~17!D-03 2.095180-05 2.912610 O& 21.42966 0.059477 4°30g300-03 3.6~50&~-05 C.O 10.22038 C.!59255 2.917070-02 1,290110-05 C.O 10,14~12 0,149~57 2,628240-02 1.09977C-03 7,080070 02 8,45911 0.167119 3.2&S&SC-02 1.6~887~-03 1.25686t 03 8.34750 0,144443 2.448130-02 1,055590-03 ~.958650 02 7o98576 G.149624 2.614~0~-02 1,18886~-03 C,C 4,37561 0.347S83 1.368200-01 2.6~888t-82 0.0 4.27260 0.346955 ~.371060-C1 2.76&990-02 1,817~20 03 3.68~iI 0.~8?040 1 . 6 5 8 1 4 ~ - 0 1 A . O 2 4 9 ? t - O 2 2.98935E C2 3°50213 0,381104 1.67506~-0~ &,3607&C-02 2.309820 02 3.37465 0.301950 1.769&4~-0! 4.855860-02 5,497400 Ol 3.08820 0.~87R88 1.774500-01 5,782310-0~ 5.177890 nl 3.03999 0,~93460 ~.824570-01 6.104&70-02 C.O 1,89981 0.7~1988 6.158680-01 5,~6086t-01 0,0 1o78830 0,777~86 6.80!210-0~ 6 . 6 7 3 6 ~ - 0 ] 3,943810 02 1,57123 0,858801 8°286790-01 9,931250-01 5,~53600 01 1.33410 0,991686 1.121260 O0 ~.95!93U O0 3.840440 Oi 1.28686 1.022983 I,!93520 O0 2.2!817~ O0 C.O 0.76713 1.71~760 ~.289520 O0 1.58182t Ol 0.0 0.66200 1,965810 4.~6639t O0 2.92254D 01 5,233450 Ol 0.57332 2.236269 5.67028U O0 5.07748t Ol C,O 0,22574 5.530405 3.499595 01 1,87915U 03

6.61111387~ 05

R 0.00171310 C.00182359 C.00!94120 0.00206640 C,00219967 0.00234154 0.00249255 C.00265331 0.00282443 0,00300659 0.0C320050 ~,00340692 0.00362664 0.00386054 0.00410952 0,00~37457 0.00465670 0.C0495703 0.00527673 0,00561705 0,00597932 0,00636496 0.00677546 0.00721244 0.00767760 0,00817277 0.00869986 0.00926096 0.0098582~ 0.01049404 0.01117085 0.01189130 0.01265823 0.0134746! 0.01434365 0.01526874 0.016253~9 0.01730175 0.01841761 C,019605~5 6,02086989 0.02221588 0,32364868 0,02~17389 0.02679747 C,02852576 0,03036551 0,03232392 0,034~0863 0,03662780

POT~R 86.03752607 85.97307124 85.90442309 85.8~132633 85,753~1430 85,67070467 85.~8260~10 85.~3890101 85.38927569 E5.28339015 85.17089288 85,05141773 84.92458377 84.7899q514 84.64724092 84.49589502 ~4.33551595 84.165646~3 63.q8581407 83.79~528S9 63,594285~9 83,~61559~6 83.156~I144 82.~19480C2 82,668~8661 82,40473245 82.126CS886 81.832~47~2 81.523~2151 81.1~74~740 ~0.8~473~5~ 80.4~430008 80.11543549 79,717~54E9 79.2~9682~3 78.861~67~2 75.40218728 77.92124927 77.41808~04 75.8~212529 76.~4278~II 75.76922786 75,171~3727 74.5~76~866 73.897603~5 73,22007152 72.51408779 71.77864796 71.01280264 70.21569037

R C.03899009 0.04150473 0,C~418156 C.04703102 C,05006426 C.0~29313 C.0567~028 0.06038903 0.06~28579 0.068~2973 0.07284307 C,07754105 C.08254201 O.0878E55Z C.093~3236 C,C~996~67 0.10598604 0.1128215~ C.12009792 0.12784357 0.13608877 0. I~4~6575 C.15~20678 C.16415~0 0o1747~145 C.I@601130 0.I~800800 C.21077842 C.2~7246 0.23~84324 C.25424730 C.27064485 C.28809994 C.~0668079 0.~2646000 C.~4751486 C.36992764 C.3S378593 C,41918294 C.4~62]791 0.4~&S9650 0.50563114 C,5~8~4155 0.572~5514 C,60550757 C,64524323 C.6~111582 C,73568897 C,7~13683 C,82~6&481

POI#R 69.38655361 68.52474448 67.6297160C 68.7010!504 65.73828320 ~4,74127599 63.70991698 62o644367q9 61.5,512494 60.41306393 59.24942276 58.05563564 56.833070°7 55.58277115 54.30533241 53,00~06240 51.67025648 50.31354490 48.93201756 47,52720124 ~6.10086031 44.65475606 43.1906033~ 41.71015002 4~.21569792 3E.71058407 37.19953665 35.688201~4 34.18175~76 32*68369~15 31.195e4931 29.71902200 26.25657687 26.81326648 25.39576~13 24.01113962 22.66569680 21.36389907 20, I083292C 18.90007924 17.73970591 16.62822286 15,567~2613 14.557277R7 13,59823057 12.68691174 11.81897459 IC.99039655 10.198737~ 9,44308037

92

R 0.88741028 0.94A6AB33 !,005567~q Io07042!I~ 1.13945736 1.21294605 1.29117435 1.37A44794 1.46309221 1.557A5~55 1.65790068 !.76482608 1.87~64759 1.99980995 2.12FTR661 2,26608155 2.41223125 2.56780680 2.73~41611 2,90970630 3,09736624 3.29712920 ~.~0c77576 3.73613685 3.9770c697 4.2335976g 4.5966412~ 2g.~8698264

POT*R 8.72375368 8.04!5011~ 7.~9723643 6.79~82647 6.22608989 5.70078530 5.21624906 4.77206561 4.3666586~ 3.9973400~ 3.66072!26 3.~5~22974 3.071612@5 2.81304535 2.57518713 2°35601310 2.15377905 1,96696621 1.79434~16 !.6350797~ I.~887846~ !,3556078~ ~.23613885 1.1312123~ !.0A337~04 1,00228615 1.0000000~ ~.00000000

POT~R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

RADI~P

NUCLEAR CHARGE= 88,0 SHELL (lS112) (2Sll2) 12P1/2) (2P3/2) (3Sl/2) 13P1/2) (3P3/2) (3D3/2! 1305/2) (4SL/2) (4P1/2) (4P3/2) (4D3/2) (4D5/2) (~F5/2) (4F7/2) (581/2) (5P1/2) (5P3/2) (503/2) (5D5/2) (681/2) (6P1/2) (6P3/2) (7S1/2) IOTAL

0 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 2 88

R 0.00007~7 0.00008012 0,00808529 0,/~0009079 O.OOCCg6~5 0~000t0288 0.000109~2 0.00011658 0.00012410 0.00013210 0,0C014062 0.00C1496g 0.00015934 0,000~6962 l~ 0 0 0 1 8 0 ~ 0.00018221 0.00020460 0,00G21~80 0,00023~84 0.00~24680 0,00C26271 0.C¢027966 0.00029769 0.00031689 0.00033733 0,00035909 0, G0C38225 0,00040690 0,00043314 0.~0046188 0°00049~81 0, C~¢52247 0.0~55616 0.~CC59203 0.0~063022 0. C ~ 6 7 0 8 6 0.00071413 0,00~76018 0,00080921 0.0~C86140 0. C ~ 9 1 6 5 6 0.~CC~7610 0,001D3905 0,001106¢6 0.00117740 0,00125333 0,00133417 0, C0242021 0,00151181 0,00160931

RADIUS= 6 . 6 8 5 9

FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGE~VALUES RYEEERGS ELECTRON VOLTS 7.667620DgD 03 1,04320272D 05 1o~13573380 03 1.923209~0~ 04 1,36424018D 03 Io856088700 C4 1.135991520 03 1.545550840 04 3,525014480 02 4. 79588796~ 03 3,295012540 02 4, 48296341 ~ 03 2 , 7 7 3 5 ~ 7 4 5 0 02 3 . 7 7 3 5 6 2 5 4 0 03 2,398154940 02 3,25868015D 03 2,286429800 02 3.L10756330 03 8°74881474~ 01 1,190302490 03 7.711664500 Ol 1.0491~509~ 03 6.37537813~ 01 8,673893210 02 4.680892520 01 6.368494700 02 4,430423808 Ol 6,02772449~02 2,200929260 Ol 2,99443028~ 02 2. 137621908 Ol 2.908298738 02 I. 865833500 Ol 2.53852245~02 1 . 4 7 3 8 4 3 1 8 ~ 01 2 . 0 0 5 2 0 7 8 6 0 ¢2 h 1 7 4 9 3 1 1 3 ~ 01 1.59852905~ 02 5.~7778871~ 00 8,132960870 01 5.5432333,60 00 7.54173~280 01 2.~0~628150 00 3o95863638~01 1,83137849~ 00 2.491646740 01 I.368382050 O0 1.86~724830 01 3.466381170-01 4,743326170 00

5 , 0 0 3 2 1 2 4 6 0 04

FET~R 66.55953043 68.60259980 ¥2.592.3,0188 75,47674958 78.19288309 80.66812718 82.82396620 84.58858334 85.91778709 86.82047604 87.36672485 87.66175513 87.80507355 87,86740649 87.88038794 87,89558312 87.89314281 87.88746441 87.88029999 87.87228105 87.86360066 87,85429312 87.84433888 87.83370034 87.82233289 87.81018781 87.79721294 87.78335260 87.76854744 87.75273419 87.73584542 87,717809~I 87.6~854932 87,67798398 87*65602653 87,63258462 87,60756003 87.58084825 8~,55233820 87*52181181 87,48844366 87.45480061 87.41784135 87,37841603 87.3363658~ ~7o29152248 87.24370796 87.19273393 67,13840140 ~7,08050023

6.80702~650

R 0.00171310 0,00182359 0,00194120 0.00206640 0.00219967 0,,00234154 0.00249255 0,0026533L 0,002824~3 0.00300659 0°00320050 0.00340692 0.00362664 0,00386054 0.004L0952 0.00437457 0.00465670 0,00495703 0,,00527673 0,00561705 0.00597932 0,00636496 0,00677546 0.00721244 0,00767760 0,00817277 0,00869986 0,00926096 0,00985824 ~.01049404 0.01117085 0,01189130 0,01265823 0,01~47461 0,01434365 0,01526874 0,01625349 0.01730175 0.01841761 0.01960545 0,02086989 0,02221588 0,02~64868 0,02517389 0.02679747 0,02852576 0 ~3036551 C,03232392 0.03440863 0,03662780

RADIAL EXPECIATION VALUES (BOHRUNITS) I/(R~R*R) I/R R R*R R~R~R*R 0.0 i13,53557 0 , 0 1 4 5 5 0 2,956850-04 2,464170-07 C.0 28.49974 0.060308 &.376430-03 3.400620-08 C.O 28.4g651 0 . 0 4 S 0 3 1 3,033690-03 1.958960-05 3.03&~70 04 21.71250 0.058713 4.198700-03 3.a62750-05 C,O 10.43102 G,156634 2.822620-02 1.20835~-C3 8,~ 10.35499 0,1472~8 2,540190-02 1.027870-03 7,411730 03 8.56444 0,164774 3.155400-02 1.558550-03 I.~1742~ 02 8,47312 0,142916 2.376530-02 9.944820-04 I,~37650 O~ 8.09~90 0,147548 2.541660-02 1.123190-03 G,O 4*46889 0 , 3 & 1 7 3 7 1.319600-01 2.49982~-02 0.0 4.36709 0.340446 1o32018~-01 2,561790-02 1,91640~ O~ 3,74938 0.375735 1.603780-01 3,76138U-02 ~.165250 ~2 3,56899 0,374098 1,613700-01 4,03946~-02 2.430380 02 3.43638 C.384936 !.70623D-01 &.50580t-02 5.843880 Ol 3.156~0 0.378837 1.689480-01 5.20175~-02 5°4~7300 ~I 3.10632 0.384344 I, 737600-01 5.&93060-02 O.D 1,95330 0.724142 5. 864588-0[ 4.84862~--01 C.O I.84305 0,757293 6,443348-01 5,968050-01 4.259320 02 1,61533 0.836951 7.866150-01 8,90905~-01 5,592200 Ol i.38512 0.986382 1.040750 00 1.661660 00 4,230360 C1 1,33630 0°986074 1,I0659t 00 !.88241~ O0 0.0 0.80942 1.631615 2.975330 O0 1,277100 01 0,0 0,70950 ~.842479 3.819520 00 2.~82400 Ol 6.372400 Ol 0.61777 2.081384 4.882930 O0 3,61191~ 01 0.0 0,27132 4.667489 2,49153~ 01 1.004290 03

05

POT~R 87,01880879 86.95307351 86.8831084g 86.80858516 86.72928192 86.64488378 86.55510218 86.~5962455 86,35812424 86.25026025 86.12567701 86,01400432 85.88485712 85e74783540 85.60252407 88.44849273 85.28529556 85.112470~8 84,929~4127 84.73601264 84.53t57371 8%.315095~5 84,08663250 83,86~41760 83,5~0865~7 83,32237227 83,039211~8 82.741038~g 82.42688~78 82.09618632 81.7~823638 81.382~4132 80.99780247 80.59392922 80.170047ql 79,72550~35 79.25969353 78,772~07~ 78.2E1E7832 77.72872838 77,17195324 76,59~88824 75,98478364 75,352792~E 74°693~76~0 74o00733634 73.2~I~4608 72.54650451 71.77037209 70.96260228

R O.OZBggO09 0.04150473 0,0~418156 C.04703102 Go05006426 0.0~3293~3 0.05673024 ~,06038903 C.06~28379 0.068~2973 Co07284307 0.073541~5 0.08254201 0.08786552 G=09353236 C,C~986467 0,IC598604 0.11282156 C.120~9792 C.12784357 C.13688877 0.1~466575 0. I6420878 C,16415440 0.17474145 C,186011~0 C,I8800800 0,21077842 C,22427246 Ct23884324 ~,25424730 C,2~064485 0.26808994 0,2(668079 0.32646000 ~*~51486 C.3E992764 C.3~37P585 ~.41818294 0,a~621791 C.474~9650 C.50563114 C.53824155 C,~7285514 C.80980757 0,64924323 ~.6~I11582 C.73568897 C,78313683 0,833£~481

POItR R 70.12245312 0.88741028 68.24928992 0,94a64333 68,34257557 1,00556759 67.40186484 1.07042113 66,42681017 1.13945736 65°41718739 1.21294605 6'%,37295805 1.29117435 63,29434379 1,37444794 62.181~1914 1.46308221 61.03664051 1,55745355 59.85979715 1.65790068 58,65281426 1,76482608 57.41697751 1.87864759 1.99o80995 56,15320278 54.86187370 2.12878661 53,54355770 2.26608155 52.19829793 2.41223125 50.82693185 2.56780680 49.43066566 2.733416!1 48.01110185 2.gOgT0630 46,57002859 3.09736624 45.10919326 3,29712920 43.63032436 3.50977576 42.13528312 3,73613685 40,62664285 3,g7700697 39,10814700 A,2335q769 37,58488584 4.5066~128 36,06257405 4,79729467 34.546C280~ 5,1066q360 33.03822591 5.43604704 31.54058149 29,38699264 30.05480112 28.58429085 27,13458333 25.71262658 24.32531741 22.97849368 21o67599325 20,41988982 19,21108794 18.0503070~ 16,938927C3 15o8784875~ 14,869726~3 13.9110242C 12.99863552 12.12806096 11,29567377 i0.4~965646 9,73960430

93

POT*R 9.01615955 8.33026273 7.68299521 7,07545741 6.50865420 5.98332685 5.49937978 5.05554360 4.64921038 4.27681281 ~.93~49231 3.61859408 3.32605801 3,0544101] 2~80179300 2,56687320 2.34886681 2.14755427 1.96323160 1.79653613 1.64806731 1,5t786~24 1,40499511 1.30739866 1,22227692 !.]46623~3 1,07780797 1,02037208 1,000000~9 !*O0000DO0 !.00000000

POT~R

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ACTIkI~P NUCLEAR CHARGE= 89,0 SHELL (].5112| (251/2) (2Pll2) (2P3/2} {351/2| I3PII2| I3P342| (30312| I30512) (4SI12) (4Pl/2) (4P312) (40312| |485/2) (4F512l (4F712| (551/2| (5P1/21 (5P3/2| (5D3/2) (5D5/2I 1651/2| (6P1/21 (6P3/2| (7SI/2) |603/2)

IOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 2 1 89

R O, 0OCGg02g 0.00800611 0=00010231 0.00810891 O. 0OCI1593 0.00012341 0.00013137 0.00013984 0.00014886 0.00015846 0. C0016868 0,00017956 0.00019114 0=00~20347 0.000216~9 O.~0C23056 0.00024543 0.00026126 O,00C27811 0.000296C4 0,0~031519 0.00033546 C. 00035710 0.00038013 0. CCC40485 0.00043074 0.00045852 C. 00048810 0.00051957 0,00055308 0.00058876 0. CC0626~3 0,00066715 0.0CC71017 0, CCC755~@ 0. C0080473 0.00C85663 0. C~{91168 0. CCC~7069 0.00103330 0. C C I 0 ~ 4 0.08117088 0,60124639 0. C~132678 0. C0141235 0,00150344 0.60160040 0.00176362 0, CC181349 0, C~193045

RACI~S= 6,6962 FERMI

SURFACE THICKNESS=0.5666 FERMI

EhERGY E]GENVALUES RYCOERGS ELECTROM VOLTS 7 . ~ 7 8 2 4 4 6 2 0 03 1 . 0 7 1 8 5 8 8 2 0 C5 1.458838750 03 1.984793880 04 1 . 4 0 8 5 1 2 3 1 0 03 1 . 9 1 6 3 2 3 2 6 ~ 04 1,16732922D 03 1 . 5 8 8 1 8 6 4 3 0 04 3 . 6 5 6 7 4 8 2 5 0 02 4 . 9 7 5 1 1 5 7 0 0 03 3 , 4 2 1 8 3 2 3 0 0 02 4.65550549C 03 2 . 8 6 9 1 8 4 5 7 0 02 3,90361188~03 2 . 4 8 3 8 3 4 7 7 0 02 3 . 3 7 9 3 3 1 7 2 0 03 2 . 3 6 9 1 5 8 g 2 ~ 02 3 . 2 2 3 3 6 6 2 1 ~ 03 9,18713732~01 1 . 2 4 9 9 3 7 5 9 ~ 03 8,12360951091 1o10524144~ C3 6.69854470~ 01 9. I13571026 02 4.~6448590~ Ol 6.75433200~ 02 4.6~7949990 01 6.391701890 02 2,414334930O1 3°28477510C 02 2®346140400 01 3,19199~400 02 2,015300690 01 2.741877050 02 1.8~8566820 O1 2 . 1 8 8 5 0 3 4 2 ~ 02 1,28282686~ 01 1 . 7 4 5 3 2 4 4 3 0 02 6.~I1465190 O0 g . 2 6 7 2 0 2 7 3 0 O1 6.329484700 O0 8.611453820 Ol 3.313994310 O0 4.508788680 01 2.147834580O0 2.92219338~01 1,604773860 00 2.1833~2980O1 3.~57192000-01 5.38387843~ 00 3.243210450-01 4.41248~II~ O0

5 . 1 5 0 0 9 6 9 7 0 04

PETER 76.52403209 79.18879035 81.62388889 83.75675855 85.51622803 86.854~7759 E7,77496561 88.33845791 88.64613142 88.79701287 88.86327068 88.88807179 68.89401538 88,89182572 E8.88618238 88.87896592 88,87085361 88.86206384 88.85263518 88.84254967 88.83176967 88.82025003 68.80794135 88.7~479G71 88.78014160 88.76573379 88.74~70309 88.73258110 88,71429493 88.6~4766~7 88.6739~457 88.65164975 88.627a7888 88,60250235 88,57541423 88,54650194 88.51564582 88.a8271880 88.44758601 88.41010433 88,37012202 88,32747830 68,28200289 68.23351562 8E.18182600 88.12673276 88.06802~47 88.00547412 87.9388486@ 87*86799880

RADIAL EXPECTATION VALUES (80HR UNITSI I/(R*R*R) IlR R R*R R*R*R*R 0,0 115.72945 0,014317 2.866810-04 2,324020-07 C,0 29.~1525 0.059306 4.235410-03 3.189940-05 0,0 29~i1347 0,048151 2.929490-03 1 . 8 3 1 8 8 0 - 0 5 3,160130 04 21°99828 0,057966 4.094000-03 3 . 2 9 1 4 0 0 - O 5 C°O i0.64669 0.154066 2.73161~-02 1 . 1 3 2 1 1 D - 0 3 C,O 10.57055 0.144794 2 . 4 5 5 5 1 ~ - 0 2 9.6!027D-04 7,75608~ 03 6 . 6 0 ~ 3 8 0.162487 3, 068800-02 1.474~00-03 I , 38031D 03 8.59924 0.140245 2.307820-02 9.375860-04 1,080640 02 8.20~14 0.145527 2.472140-02 1.061960-03 0o0 4.56612 0,335643 1.273030-01 2 . 3 2 5 2 5 0 - 0 2 C,O 4.46337 0.334109 1,271590-01 2.375110-02 2,01927D 03 3.815C4 0.36~609 1.55185~-01 3.518200-02 3,349460 02 3.63618 0.367323 1,555&80-01 3.746490-02 2 . 5 5 5 4 2 0 02 3°49830 0o378156 ]o64624~-01 4.]86360-02 6 . 2 0 3 8 9 0 01 3.22435 C.370247 1,610930-01 4.60623~-02 5.82841£; Ol 3.17234 0.375697 1.657300-0! 4.960980-02 0.0 2.00758 ~,707007 5.58913D-01 4,393200-01 0,0 I~89847 0.737660 6,11!50~-0~ 5,3~1250-01 4. 592590 02 1,65958 0.816187 7,477100-01 8°01743~"0~ 6.162510 01 1.43556 0.924060 ~.70201~-01 t . 4 3 0 2 9 P O0 4.638720 C1 1.68499 0.952509 1.030870 00 1.617260 00 0.84864 1.563417 2.728900 00 1,066300 01 0.0 0.75102 1.748965 3o435330 O0 I.74502~ O1 7.417490 Ol 0.65382 1.973508 4.380280 00 2,867790 Ol C.O 0.29702 4,278128 2,08874~ 01 7.013270 02 4. 783660 OC 0.41468 3,148808 !,186140 01 2.806470 02

7,00686143~C5

R 0.00205496 0.00218749 0,00232857 0.00247875 0,00283862 0,00280879 0,00298995 0.00318278 0,00338805 0.00360656 0.00383917 0,00408677 0.00435035 0 ~0463092 0.00492959 0,00524752 0,00558595 0,00594622 0.00632972 0,00673795 0.00717251 0.00783509 C.00812752 0,00865170 0,00920968 0,00980366 0,01043594 0,01110900 0,01182547 0,01258814 ~.01340001 0.0|426423 0,01518420 0,01616349 0,01720595 0.01831564 0,01949690 0,02075434 0,02209285 0,02351775 0,02503451 C,02664910 0,02836782 0,0301973~ 0,03214495 0,03~21812 C.03642500 0.03877421 0,04127493 0,04393693

POT*R 87.79236336 87,71196818 87,62642568 87,53543461 87.43867980 87.33583188 87.22654714 87.11046732 86,98721945 86.85641572 86.717653~3 86.57051433 86.414~6545 86.24935768 86,074426~E 85.88929165 85.69345510 65.486~0205 85.26760029 85.036496~2 84,792~2787 84.53509736 64.26359737 83.~7739770 83.67~64848 83,3~828157 83.02401308 82.67234736 82.30258251 81.g|4C1744 81.505g6023 81.07773664 89.62869700 80.15822055 79.66571201 79,15059036 78o6122~36 78.05012400 77,463470~3 76,851534E2 76,213~4349 75,54823942 74,854c0~&C 74.132z1301 73.37975582 72,5~599~97 71.78030324 70°93192961 70.05024671 69.13471758

R 0.04677062 0,0~978707 C.0~2~9806 0.05E~1614 0.CE005467 C.0E~92786 0.C68C5085 0.C7243976 0.07711172 C.082C8500 C.06737903 0.C~301449 C.09901341 C. I65~0922 C.11~19689 C,11943297 0.12713573 0,13533528 0.1~406368 0.15335497 0°18324551 0.17377394 C,184~8140 C.19691168 0.2C~6113~ C.22313016 C.237~2082 0.2~263960 C.2691~635 C,26650480 C.~C498277 C.32465247 0.34559075 C.~E787944 0.3~160563 0.41686202 C.44374731 C.47236655 ~.50283158 C.535261~3 C.56978282 C.6C~53066 C.64564653 C.66728918 0.7~16~563 C.7~880078 C.82902912 C,E6249690 C,~3~&[30b ]*CCCCO&O~

POT*R 68.18489678 67.20043729 66,18112664 65.12694359 64.03814988 62.91535949 61.75957595 50.57210255 59.35434070 58.10750958 56.83242671 55.5295|903 54.19901871 52,84132564 51.~5722978 50.0480!455 48.61532243 47.16093172 45.68661346 44.i9407672 42,68533358 41.16312815 39,63158857 38.09578602 3~.56181665 35.033~0596 33.51~52814 32.00523~5 30,50826454 29.0272RZ27 27.5682~58~ 26.137~9317 24°74347355 23.38996497 22.08097445 20.~1821716 I~.60253391 18,4349486C 17,31698932 16,25038528 15,23529532 14.26950952 13,34876270 12.46852250 ii,62560797 10,81849845 10,04720444 g.31240924 8,6151792~ 7.95667069

94

R I,06449~46 1.13314845 t.20623025 1.28402542 1.36683794 1.45499141 1.54883030 1.64872127 1,75505466 1.86824596 ~.98873747 2.11700002 2,25353479 2.39887529 2.55358946 2.71828183 2.89359594 3.08021685 3.27887377 3,~9034296 3.71545074 3.95507672 ~.21C15726 4o4816R907 ~.77073318 5,07841904 45.263&5618

POT*R 7.33808629 6,76058620 6,22476140 5,73019529 5.274gg~36 6.85597593 ~.4692941T 4,11111879 3.77823320 3°46813518 3.17010178 2.q1002738 2.66037190 2~3006093 2.21934t01 2,02855085 1.85775080 1.70636504 1.57295322 1.45526647 1.35050707 1.25618700 1.169651~2 1,08gl5qgq t.02231896 I,00000000 !.C0000000

POT*R

RELATIVIS TIC H A R T R E E - F O C K - S L A T E R VALUES

THORIUM NUCLEAR CHARGE= 90,0

RADIUS= 6,7473 FERMI SURFACE THICKNESS=O.5666 FERMI

SHELL G (1Sl/2) 2 (2S112| 2 (2P1/2) 2 (2P312I 4 (3SI/2) 2 (3P1/2I Z I3P3/2) 4 (3D3/2) 4 (305/2l 6 14Sl/2) 2 (4P1/2) 2 I4P3/2) 4 (403t2l 4 (4D5/2) 6 (4F542}--6 (4F712l 8 I551/2l 2 I5Pl/2I 2 I5P3/2) 4 15D3121 4 I505121 6 (6Sll21 2 (6P1/2) 2 I6P3/21 4 I7S142l 2 (6D3/2) 2

ENERGY EIGEhV~LUES RYEEESGS ELECTRCE VOLTS 8,09277022E 03 1°I0104567C 05 1 . 5 0 5 1 4 5 3 7 0 03 2 ° 0 4 7 7 9 5 4 3 0 04 1.45385944D 03 1 . 9 7 8 0 1 9 3 8 0 04 1,19~I04100 03 I,63141710D 04 3 . 7 9 1 5 8 6 5 5 ~ OZ 5 , 1 5 8 5 6 7 2 5 0 03 3,55179505D 02 4 . 8 3 2 3 2 3 7 2 0 03 2 . ~ 6 6 3 0 6 2 ] C 02 4 . 0 3 5 7 4 6 5 9 D 03 2 , 5 7 3 9 9 6 9 2 0 02 3.50200003D 03 2,45320551D 02 3°337659690 03 ~,63513720D 01 1.31088932003 8 . 5 4 5 1 4 7 7 7 0 01 1,16259299D 03 7 , 0 2 6 2 5 3 6 9 0 01 9 . 5 5 9 4 2 ~ 3 0 02 5 . 2 5 2 3 3 9 2 4 0 O1 7o1~5965110 02 4 , g 6 8 9 4 2 7 6 C Ol 6 , 7 ~ 0 3 9 5 7 0 0 02 2 ° 6 3 1 1 1 7 4 4 0 01 3 . 5 7 9 7 1 4 2 1 0 02 2 , 5 5 7 7 7 2 0 5 0 Ol 3 , 4 7 9 9 2 5 6 1 0 02 2 , 1 6 6 2 4 7 9 8 ~ 01 2 , 9 4 7 2 ~ 5 3 7 ~ 02 1,~4463385D Ol 2,373626690 D2 1°39026649D 01 1 . 8 9 1 4 9 9 2 7 0 02 7 . 6 4 0 4 2 9 3 8 0 O0 1.03950334C 02 7 . 1 0 8 1 9 3 8 9 0 O0 9,67091103DCl 3 . ~ 0 2 0 9 8 7 7 0 O0 5 . 0 3 6 8 1 6 4 4 0 01 2 , 4 5 0 0 5 8 5 3 D O0 3 . 3 3 3 3 7 8 1 3 0 C1 1,82288112C O0 2 . 4 8 0 2 2 0 5 1 D C1 4.346208570-01 5°915868200 O0 4,02747404D-01 5°47949926D 00

TOTAL

5.29981052D 04

90

R O. 0~00~029 O,OCGOgbll 0.~00|0231 0.00~20891 0.00~115~3 0.000~23,4I 0.000~3|37 0.00¢13~84 0.00C14886 0.00015846 0.00016868 0.00017956 0°00019114 0.00020347 0.00D21659 0.00023056 0.00024543 0.00026126 0.00027811 0°60029604 0.00C31514

0°00C33546 0.00035710 0.00D38013 0.00040465 0,00043074 0°C0045852 0oCCC48810 C,00051957 0°00C55308 0,00056876 0, COC62673 0.00066715 0°00071017 0.0C075598 0.C0080473 0,00085663 0°00091188 0,60097~69 0. C0103330 0. C01099~4 0.~0117088 0.CC124639 0°~0132678 0,00141235 0,00150344 0, C0160040 0, C0170362 0.00181349 0.00193045

PETER T7.03637445 Tg,76398438 82.26696943 84.47136251 86.30305605 87.70~44~,.42 88.68573604 89.28942957 89.62151219 89.78524026 89o85751646 89,88485970 89.89175123 89.88583646 89.88419539 E~.87687760 8~.86862596 89.85967365 88.8500673~ 89°83979020 89°82880420 89.81706337 89.8~51731 89.79111201 89.77678981 8~.76148925 8~.74514484 89,72768679 8~.70904077 89,68912761 89,66786302 8%64515729 89,62091499 89,5~503456 89.56740808 89.53792082 89°50645089 89.47286889 8q.43703747 89°3~881097 8So35803497 8q.31454589 89.26817056 89,21872580 89°16601801 8~,1C984269 89.04g98410 88.98621480 88.91829529 88°84597361

RADIAL EXPECTAIION VALUES {BOHR UNITS| IIIR*RtR) I/R R R*R R#R*R*R C.O 117.96165 0.014088 2.779900-04 2.19260~-07 0.0 2 9 , 7 4 4 7 5 0 . 0 5 8 3 2 ~ 4 , 0 9 9 4 5 D - 0 3 2.99317D-05 D,O 29.7~98 0 . 0 4 7 2 8 7 2 . 8 2 8 9 4 D - 0 3 Io713300-05 3°29002D 04 2 2 . 2 8 1 0 3 0 , 0 5 7 2 3 6 3.99199D-03 3,13020D-05 C.0 1 0 . 8 6 6 5 2 0 . 1 5 1 5 5 5 2 . 6 4 4 0 5 D - 0 2 1,06113D-03 0.0 1 0 . 7 9 0 8 9 0 . 1 4 2 3 & 4 2 . 3 7 4 0 3 ~ - 0 2 8.98841D-04 8°11350D 03 8 . 8 1 6 8 8 0 . 1 6 0 2 5 5 2 . 9 8 5 4 9 0 - 0 2 1,39510D-03 1,44563C 03 8.72590 0 . 1 3 8 2 2 6 2 , 2 4 ! 8 5 D - 0 2 8,84564D--04 1,12487D03 8,31750 0°1435592.40537D-02 1.00~80D-03 0,0 4,66400 0,3297061.22847~-01 2.16428D-02 0.0 4,56148 0.327939 1,225~60-01 2.20349D"02 2 . 1 2 6 6 8 0 03 3.88111 0 . 3 6 3 6 5 7 1,50222D-01 3 . 2 ~ 3 6 ] ~ - 0 2 3 . 5 4 2 2 9 0 02 3.70369 0.36D768 1.50021D-01 3,47900D-02 2 . 6 8 5 0 4 0 C2 5o56038 0 . 3 7 1 6 0 0 1 . 5 8 9 2 8 0 - 0 1 3,894420-02 6,57772E 01 3.29207 0,362080 1.538170-01 4.25396C-02 6 , 1 7 1 4 2 0 Cl 3,23805 0.367480 t.582950-01 4.495680-02 0.0 2 , 8 6 2 5 0 0 , 6 9 0 5 8 5 5,33155D-01 3,98888D-01 0,0 1.95449 0,718953 5.80381D-01 4.811490-01 4.94357D 02 1,70382 0,796493 7 , 1 1 7 7 5 0 - 0 1 7.239420-01 6,76383D Ol 1 . 4 8 5 2 8 0 . 8 9 4 4 5 2 g,079470-01 1.24272D O0 5.06439001 1 , 4 3 2 8 3 C.921847 9 . 6 4 3 4 5 ~ - 0 1 1.40352D 00 0,0 0 , E8667 1 , 5 0 3 0 ! 2 2,52021D O0 9 , 0 4 2 0 0 D O0 C,O 0.79066 1 . 6 6 8 8 9 6 3 , I 2 4 0 3 D O0 1 , 4 3 0 7 7 0 01 8.487190C1 0,68744 1,8831503.98260D O0 2 . 3 4 8 7 9 D Ol 0°0 0,31731 4.013778 1.83637D 01 5 . 4 0 0 4 3 D 02 6,18361C OC 0.45836 2.834931 9.47866D OO 1,69262D 02

7 , 2 1 0 5 5 1 2 1 D 05

R POT*R 0.00205696 88.768~84~9 0,00218749 83,68705153 0 . 0 0 2 3 2 8 5 7 88.59988188 0.00247875 88,507170~4 0,00263862 88.40859967 0.00280879 88,30383481 0.00298995 88,192S2867 0,00318278 88°07431904 0.00338805 87.948828~4 0 , 0 0 3 6 0 6 5 6 87.81566650 0,00383917 87.67442486 0.00~q8677 87.524681g0 0°00435035 87.36600012 0,00463092 87.1~7q2638 0.00492959 87.01~99154 0.00524752 86.83171012 0"00558595 86,63257~77 0,0057~622 86.42208076 0.00632972 86.1~967523 0.00673795 85.96480658 0,00717251 85.7168987~ 0.00763509 85.4~535556 C . 0 0 8 1 2 7 5 2 85.17956C53 0.00865170 84.888~7681 0,00~20968 84,58264793 0,00980366 84,26019953 D,01043594 83,92084212 0,01110900 8 3 , 5 6 3 8 7 5 4 0 0,01182547 E3,1~859421 0,01258814 82,79429579 0,01340001 82.3802882~ 0 , 0 1 4 2 6 4 2 3 81.94589867 0"01518420 81,49047965 0"01616349 8 1 , 0 1 3 4 1 1 2 3 0 , 0 1 7 2 0 5 9 5 80.51~D9632 0,01831564 79,9919466~ 0,01949690 79.~4636032 0,02075434 78,87669262 0"02209288 78,28222751 0,02351775 77,66215722 0.02503451 77.01557814 0,02664910 76.341~0639 0 , 0 2 8 3 6 7 8 2 75o638~0993 C,03019738 74,90675236 0,03214495 7 4 . 1 4 4 0 3 5 0 4 0,03421812 73.34983462 C,03642500 72.52332315 0 , 0 3 8 7 7 4 2 1 71.66377834 0,04127493 70.77057780 0,04393693 69,84319273

R POT*R R 1o06449446 0.06677062 68.88118507 0,04978707 67,88422060 1,13314845 0.05299806 66,85211271 1.20623025 1.28402542 0.0~641614 65,78488517 C,06005467 64.68286617 1.36683794 1.45479141 G.C63q2786 6 3 . 5 4 6 7 4 8 4 7 Lp54883030 0 , 0 6 8 0 5 0 8 5 62.3776042C C.C7243976 6 1 , 1 7 6 7 6 3 0 1 1.64872127 1.75505466 0.07711172 59,94558366 0.08208500 58.68517947 1.86824596 0°08737903 57.39624024 I,q8873747 0,09301449 5 6 . 0 7 9 1 0 7 5 9 2,11700002 0,09901341 54,73401006 2,25353479 2.39887529 0,10539922 53.36142304 0°11219689 51.96225046 2,55358946 2.71828183 0.1194329T 50.53787401 2,89359594 D. 12713573 4 9 , 0 8 9 9 8 9 0 0 0,13533528 47.62037360 3,08021685 0°14406366 46,13079053 3.27887377 3.49034296 C.1~335497 4 4 , 6 2 2 9 9 3 7 5 0 , 1 6 3 2 4 5 5 1 43°09916937 3 , 7 1 5 4 5 0 7 4 3.95507672 0,17377394 41,56239189 0,18498140 4 0 . 0 1 7 1 0 3 3 6 4,21015726 4,48168907 C.1~6~1168 3 8 . 4 6 8 8 6 2 5 6 4.77073318 0,20961139 36,92318422 5,0784!904 0=22313016 3 5 . 3 8 4 2 0 1 4 0 C,23752082 3 3 . 8 5 4 0 6 3 8 9 4 5 . 2 6 3 4 5 6 1 8 0°25283960 3 2 , 3 3 4 2 4 4 7 5 C,28914~35 30.82715317 0.28650480 29,33727751 0 . 3 0 4 9 8 2 7 7 27.87096311 0,32465247 16.43520019 C.34559075 2 5 ° 0 3 6 4 7 8 9 7 C,36787944 2 3 . 6 7 9 5 4 2 9 9 0.3~160563 22,36731801 C°41686202 2 1 . 1 0 1 1 8 5 3 9 0.4~374731 19.88200130 0.47236655 18.7111~927 C,50283158 17,59033760 0,53526143 16.5211908~ 0.56~78282 15.50306~66 0.6CE~3066 14.53Z83~88 0.64584853 13.60582492 C,68728928 12.7177~388 0,73161563 11,86565337 0.77880078 11,04926029 0.82902912 10.26824507 C°86269690 9.5236189~ 0.9394130e 8.81651591 1.00000000 8.14823044

95

P~T~R 7.52012031 6,93340566 6.38844887 5.88427136 5.41830877 4.98690969 4.58620523 4.21276542 3°86405825 3,53837654 3°23478|27 2,95286176 2,69258885 2.45411980 2,23754670 2.04263404 1.8~54799 1.71374570 1.57605816 1.45293306 !.34180145 1.24033263 1.14668557 1.05975666 1.00662480 1,00000000 1,00000000

POT~R

LU, CARLSON, MALIK, TUCKER, AND NESTOR

eROTACIINIU~ NUCLEAR CHARGE= 91,0 SHELL (ISI12| (2SI/2| (2Pi/2} {2P3/2| (3S122| (3PI/2| (3P3/2) (3D312) {3D5/2) (4S122| (~PI/2) (4P3/2) (4D3/2) (485/2) (4F5/2) (4F7/2) (551/2) (5PI/2) (5P3/2) (58312) (50512| |6SI/2| (6PI/2) |6P3/2) (5F5/2l (75122| (603/2) TOTAL

C 2 2 2 4 2 2 4 4 6 2 2 4 4 6 b 8 2 2 4 4 6 2 2 4 2 2 I 91

R 0,0CC09029 0. C0C09611 0, GCCI0291 0,00~I0851 0,00G~1593 0,00C1234~ 0,00013137 O,O~CIB9&~ 0. C00148~6 C,~CC15846 0,00~16868 0. G C ~ 7 8 5 6 0°6~C19114 0, C0020347 0,00021658 0.000230~6 0,00024545 0.C0C26126 0,000278!I 0,00029604 0. C~031514 0.00033546 0. C6C35710 O, OOC~801B 0, CCC4C4E5 0, C004307~ 0,00045852 0°00048810 0, CCC51957 0.00055808 o.oe85887e 0,000626~9 0, CCC86715 C. 86071017 0,000755~8 0.00£8047~ 0,00£85683 C, CCC9~188 0°CCC~7068 0. CCIC3880 0, C01089~4 0,00117088 0°~0124689 0,00182678 0.00141235 0. CC150344 0, CC16C04C 0,C01709(2 0°C018184~ O°COIgB045

~ACIUS= 6.7371

FERMI

SURFACE TEICKNESS=O.S666 FERMI

EhERG¥ EIGE~VALUES RVEEE~6S ELECTRCk VOLTS 8,31~88886C 03 1 , 1 3 0 7 3 ( 3 3 E 05 1,551836308 03 2,1113188~C C4 I,498573758 03 2,04021508~ 04 1.230560W3D 03 I,67421~89~ C4 3,92158812D 02 5,3354328%~ 03 3,676848250 02 5,002462340 03 3,05676967~ 02 4.15882685~ 03 2,65~500460 ~2 3,61560910~ C3 2.53028282~ 02 3.~42525~i~ 03 1,00131066~ 02 I,~6231~198 C3 8,896198370 Ol 1,21035448~ 03 7.2784532~D 01 9,902E5394C 02 5.4~434878E 01 7.43441045C 02 5°163858630 01 7,024904310 02 2.770531620 Ol 3.769391390 C2 2.691825350 Ol 3,66230915~ 02 2.24225786~ Ol 3,05065909~ 02 I. EC6419258 Oi 2,45768~58C 02 1,424116900 Ol 1,93755376~ 02 7,77311974D CO I,05755E260 C2 7°19~62356~ O0 9,79530~850 Cl 8,~63889740 O0 4,9848~1910 CI 2,385314408 O0 3.245291800 Ol 1,737775330 O0 2,36429~&T~ Ol 5,373834028-01 7,311282400 O0 4.~4331626~-01 5,63710607[ ~C 3,38~35701~-0~ 4,604519250 O0 5,45252856D04

FCT~R 77,96189050 80,71329222 ~3.23603777 85,45543955 87.29697221 88,7~837643 89,68616656 ~C.2896!578 90.62104461 90.7842~838 ~C,85618908 90.8833~423 ~°8800~I18 80,88797743 98,88219198 9C,87472099 ~C.8663~60~ 90*85717858 90,84738422 90°83680514 ~0.82570236 90.81372888 9~,80093322 9~,78726025 9~,772651C8 90,75704500 90,74036914 90,72255829 90,70~53456 90,68521720 ~0,66152022 90,638352~0 S0,61361549 90,58720688 ~0,55901621 90,52882654 ~8,4~681367 ~C,46254576 ~C,425~8283 ~0.386~7683 ~0,34537028 90°500~9680 90°25368022 90,20323~24 90°14946201 ~0,0~215572 90.03109617 89,86605240 88,8~678127 89,82~027C9

RAOIAL EXPECTATION VALUES (8CHR UNITS) R R#R R~R*R~R II(R*R*R) I/R C,O 120.25224 C.01~864 2,695690-0& 2.068918-07 0,0 30.3~296 0°057357 3.967888-03 2°808708-05 0,046437 2 . 7 ~ 7 5 ~ - 0 8 I,602418-05 0.0 30.39888 3.424308 04 22.56719 0,056522 3,89534~-03 2.9781&D-05 C,O 11.09186 0 , 1 ~ 9 0 9 2 2o55958t-02 9°~4856~-04 0o0 Ii,016~4 0,139940 2.295&68-02 8,~0880~-04 8°48482D 03 8.9W413 0,158076 2.905220-02 I,~2109~-03 I.51~698 03 8.85350 0,136253 2.17832t-02 8.35011~-04 1.170~I~ O~ 8.42932 0,141637 2.341090-02 9°5~310t-04 C.C 4,76343 0,328932 I,~859!C-01 2°0~5978-02 C,O 4°661C6 0,~21948 1.18091D-01 2.04609t-02 2.238320 03 3.84718 0,357897 !°~54988-01 3,08698~-02 2.7~3098 C2 3.77105 0°~54462 1.448008-01 ~.2~6218-02 2.818~8C O~ 3=62215 C.365298 !.535530-01 ~.62~49t-0~ 6.961~78 Ol 3.35882 0°354~82 1.471868-01 3,87470t-02 6,522C98 Ol 3.30251 0.359798 1.5!530U-01 4.09746t-02 C.O 2.11444 ~.675924 5°I08330-01 B°66089~-01 0.0 2.00619 0,702757 5.545~4C-01 4°39322~-01 5,2657~C 02 1,74091 0,780813 6.8A[93~-01 6.691398--01 7,257508 O1 1,52121 C.874701 8.687a3~-~I I°159658 O0 ~,38964~ Ol 1,46564 0,902403 9,2~6270-01 1.29903~ O0 0,0 0,89897 1,482502 2,~5~67~ O0 8.6!2618 O0 C,O 0,79872 1,651286 3°062~8~ O0 1,38570~ Ol 8,58~640 Ol 0°68815 1.878257 5.968540 O0 2,3565~D Ol 5.901128 O0 0,94~63 I.419~01 2,484770 O0 1.39889D Ol O.C 0,30944 4.105785 I°926830 01 6.006528 02 5,582g10 O0 0,4381W 2,986543 1.070470 Ol 2=92180C 02

7.41832888CC5

R 0.00205496 0°00218749 0,00232857 0,00247875 0°00263862 0,00280879 0,00298995 ~.00318278 0,00358805 C,0~360656 0,00383917 0,00~08677 0 ~0~35035 0,00463092 0,00492959 0,00524752 0*00958595 0.00594622 £,90632972 0,00673795 C,00717251 C,00763509 0,00812752 0,00865179 0,00920968 0,00980366 C.01043594 0.01110900 0,01182547 O.O12fi881& 0,01340001 0®0142~823 0,01518420 0.01616~49 0,01720595 0.01831564 0,01949690 0,02075484 0.02209288 0.02~51778 C,02508451 0,0266&910 0,028~6782 0,08019788 C.03214495 0,03~21812 C.03642500 Q,03877421 0,0~127498 C,0~9~693

POT*R 89,74452132 89o66098218 89.~72114~ 89,47760887 89,2771~25~ 89.27037802 89.15696358 89,09~3269 88.90870426 88.72~08212 88,629255~5 88.47679650 88°~15~64~4 88.I~420104 87°96~1~231 87.7~156770 87*568~9~54 87,35490246 87,1287~268 86,889927~0 86.637908~8 86,~7205843 85°09176812 85.796~8847 85.4852558t 85.157~8878 ~4,81298167 84°~045889 84.069381~I E3.66~05~77 83.28~8~50 82o8078~7~C 82,345748~4 SI.86171784 81.~520050 83,82559E52 80,27229149 79°69460808 79.0~1799~3 78,46~022~4 77.607~4016 77.1237~2~3 76.41118242 75,6686~657 7~.8~5049~8 74.CF956670 73.251~4941 72.~7968332 71.473~50~7 79°5~302298

R 0,04677062 C,C4878707 C,C~29980~ 0,0564161W C,CE005467 0.C6~82786 ~,C~805085 C.0~243976 ~,C7711172 C,~8208500 0.8~737805 C,08~1~9 0.~S01~41 C,I0539822 C.I12|9889 0,11943297 ~*I~713573 0,13593528 C,14406366 ~,15~5497 0.16~4551 C*1737739~ C,188~8140 C.I~6~I168 C°20881139 C.2231~016 C,2~7~2082 C.2528~9~0 0,2~918635 C.28~80480 E.30~98277 C,3~6~247 C,3~5~075 C.~7~7944 0.3~160563 ~,81686202 C.42374781 c.472~6655 ~.~028~158 C.5~926143 0.~6978262 C.6£65~066 C.6~56~853 C.68728928 C.731&~563 C.77880078 C,82902912 C.~2~9686 C,g~941306 I.CCOOO000

POT~R R 69.55826510 1,06449&46 68,54755065 1.!3314845 67.56131530 1.20623025 66.41962488 1,28402542 65.30286702 !.36689794 64,18180434 1,45~9914] 62.96755876 [,54883030 61,751W6101 I,64872~27 60,50W80058 1,75505466 59,22856702 !.86824596 57,92331976 1.98875747 56,58932522 2,11~00002 55.22682069 2.25353&79 53,83636161 2°39887529 52.41895978 2.55358946 5C.976C8171 2.71828183 49.50846388 2°89359594 W8,02088348 3,0802~685 46,51211109 3.27887377 44°98497879 3.AqOBa2~6 48,441882W6 3.71545074 41,8862~718 3.95507672 ~0.32282486 4°21015726 38.7~73261& 4.4@~6~907 37.1949842& 4,77072~!8 35,63943787 5.0784]904 ~4,09252987 45.263456!8 32,555~958§ 31.03247582 29,5272%652 28,04697918 16,59837~29 25,18749940 23.8184256! ~2,49945277 11.21359890 i~.~7967927 18,79325468 i7.65622~84 16°5698!651 15.532755&7 i4,54137865 !3,59108580 !2,6782165~ ii.801153~7 I0.1557453~ 9.3902610~ ~.66529~56 7.982370~

96

POT*~ 7.Z4BI4176 5.74844677 6,19810212 5,69058876 5.2231028~ 4.79209065 ~.393q4859 4.02542637 3.68391~65 3,56738622 B,07~33893 2.8037467~ 2.55500H5 2.32784948 2,12221599 1.93793793 1,77440864 1,63031056 1.50356617 1.58192583 1.29139~37 1.20055&31 ~.I!695386 1.04092699 1.00225050 !.O~O0000O 1.0~000000

POT*R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

~RA~IU~ NUCLEAR CH~R6E= 9 2 , 0 SHELL (1S1/2) 12S1/2) (2P1/2) (2P3/2) (3S1/2) (3PI/2) {3P3/2) (3D3/2) (305/2| (4S1/2) (4P1/2) 84P3/2) (4D3/2) 8405/2) {4F5/2} (4F7/2| (5S1/2) 85P1/2} (5P3/21 85D3/2) (505/2) 16S1/2) {6P1/2| (6P3/2) 85F5/2) (7S1/2| 8603/21 TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 3 2 1 42

RACIUS = 6,8076

FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGE~NALUES RYEEEROS E L E C T R C ~VOLTS 8.5334~867~ 03 1.161001240 05 1,594934340 03 2 . 1 7 6 7 5 8 6 7 0 04 I°5W6757160 0 3 2o104409510 04 1,262742~58 03 ].71806743C C4 4.058391058 0 2 5.921562770 03 3,8C8813138 02 5. 182004~3E C3 3.152341530 02 4.28892~240 03 2,746089260 02 3,736136810 03 2.612196500 02 3,553971700 03 1,043695190 02 1,~1997861~ 03 9.243234838 01 1.264373160 03 7.571040260 01 1,030062740 03 5°~1648~240 01 7.777442860 C2 5.397~5016~ 01 7.34284865~ 02 2.~49335230 01 4,012659068 02 2.864478430 01 3.89788910E 02 2.355258460 Ol 3. 20434480C 02 I.~04806340 0 1 2. 591546170 02 1.49187~720 01 2.029734870 02 8.227416410 O0 1,11436~680 02 7.60549602~ O0 1.03475055~ 02 3.823876450 O0 5,20244863~ C1 2.491627660 O0 3,389934188 01 1,791081710 O0 2.436820400 CI 6.263263568-01 8.5213~7970 CO 4,216488120-01 ~ . 7 3 6 6 5 ~ 8 8 CO 3,40025679~-01 4.62615137~ CO

5,608172900

04

R 0.00001078 0~00001148 0.00001222 0°00001301 0°00001385 0.000014T4 0.00001569 0.00001670

FGT~R 11.04304726 11.75166830 12.50525021 13,30653985 14,15842972 15,08396083 16,02692445 IT,0~886235

0,0000~778 0°~0~01893 0.00002015 0.00~02145 0,0{)002283 0.C0002430 0.00002587 0-000027~4 0.00002931 0.00003120 0,00003322 0.00003536 0,~0003784 0,0~0040~7 0.00004265 0°00004540 0,00004833 0,00~05144 0°00005476 0,000~5829 0.00006205 0.000066C6 0.00007032 0,00007485 0,00007968 0,00008482 0.00C09029 0. C~009611 0.0~010231 0,£0018891 0,00011593 0,00012341 0, CC013137 0.~0~13984 0.00014886 0.00015846 0,00~16868 0,~C~17956 0°00014114 0,~002034T 0,00021624 0,00~23056

18.13506508 14.28856780 20.51314305 21.81268952 23.19121604 24.65281476 26.201~5623 27.8~90130 29.57770103 3|.413~0819 33.3~Z00187 35,39798666 37,S~426676 39.82348483 42.20755345 44.70736987 47.32256914 50,05114719 22.88402706 55,82492962 58.86273072 61,9T468619 65,14650375 68,32324537 71o56265641 74,7337555~ 77.81540937 80,74522789 83.44~58730 85,84653729 87.85484854 89.4131~538 90,50801T60 91,19293883 91,57326236 ~I,76211243 91°8~6~9700 41°87896693 91.887~8288 41.88567736 SI,88002622 41.87249351

7.62008748~

R 0,0002~543 0,00026126 0,00027811 C,00029604 0°00031514 0.00033546 0,00035710 0.00038013 0,0004046~ 0,00043074 0,00045852 0°00048810 0,00051957 0 ~0058308 0,00058876 0,00062673 0 .00066715 0,000Ti017 0,00075598 0,00080473 0,00085663 0,00091188 0,08097069 0,00103330 0,00109994 0,00117088 0,00124639 0,00132678 0,90141235 0,00150344 C.00160040 0,00170362 0,00181349 0,C0193045 0,00205496 0,00218749 0,00232857 C,00247875 0.00263862 0,00280879 0.00298945 0.00318279 0,00338805 0=00360656 0,00383917 0,00~08677 C,00435035 0,00463092 0,00492954 0,0022475~

RACIAL EXPECTATION VALUES (BCHRUNITSI II(R*ReRI I/R R R*R R*R*R*R 8,0 122,57743 0,013643 2.614458-04 1.95294~-07 0,0 31°05~84 0°056410 3.841 090-03 2.636480-05 0,0 31°06871 0.045602 2.63746~-03 1,448910-05 3.562888 0~ 22,85420 0°055823 3,798140-03 2,83503~-05 C.O 11.32123 0.146684 2.47830~-02 9.33101C-04 C.O II,24763 0.137587 2.219850-02 7.869290-04 8.86444~ 03 9.07190 0.155949 2.82748~-02 1.251770-03 1.584250 03 8.98148 0,13433~ 2,1~7340-02 7,887970-04 1,217360 03 8,541~9 0°139766 2,27937D-02 9°01345~-04 0,0 4. 86460 0°318303 1,145148-01 1.878971-02 C.0 4,76270 G.316106 I°138560-01 ~.901029-02 2,354400 03 @.01364 0 . 3 5 2 2 9 4 1.409760-01 2.895670-02 3.953260 02 3°83880 0,348351 1.398320-01 3.01361~-02 2 , ~ 6 ~ 4 0 02 3.68414 0 . 3 5 4 1 4 4 1.484378-01 3.386338-02 7.359738 C1 3.42522 0.347101 1.409750-01 3.536460-02 6.88544~ 01 3,36~46 0,352436 1.451940-01 3.742150-02 0.0 2 , 1 6 8 2 4 0°661419 &.891570-01 3.353630-01 0.0 2° 06031 0.686593 5.29422 C-01 3.99808 D-'01 5.621010 ~2 1.78071 0,764632 6,561200-01 6o~46381--01 7,834380 01 1,96242 0,852840 8.257240-0[ 1.0Z737~ O0 2,77656~ 01 1.50417 0.880321 8,797780-01 1o16820~ O0 C.0 0,42265 1.4~7267 2.33856~ O0 7.824170 O0 0,0 0,~2084 1.609~71 2,90984~ O0 !,251670 O] ~.I~3990 Ol 0.70320 1,834021 3.805350 O0 2o!69590 01 6,6~4020 0~ 0.48947 1,346402 2.222760 O0 1.087430 01 0,0 0°31478 4°036120 1,862991 Ol 5.640150 02 5,~15100 OC 0,44674 2°933065 1,035370 Ol 2.19423~ 02

C5

POT#R 91.86394361 91.85&85002 91.8448TI06 91.83399198 81.82257390 91.81036908 41.79732498 91o78338~3T 91.76849016 91,72257533 91,7359T266 41o71740449 41.6980084~ 91.67728712 91,65519783 ~1,6~1~2728 91.~0629622 91.57935413 ~I,~5060386 91o~I~41128 91.4871548T 91°45220038 91.41490538 41o37511891 41.38268100 91,287~2234 91.23416378 41,187~15~3 91.1~287876 91,0~444118 41.01218062 90.9~586263 90.87224052 40.800054~4 40.72~03377 90°63489133 40.5~432857 90°4&803255 40.34567626 40°23691841 90°12140322 89.4~876025 89.86860426 89.73023500 89.58413706 89.42847987 89,26461643 89.040584~9 88,98640671 88.711586]5

R 0,0C528595 0°00594622 0.00632972 0.00673795 0.00717251 0.00763509 {=00812752 0,0086~170 8.00420968 0.C¢480366 0,0]043594 Co0lII0900 0.01182547 0,012~8814 C.01340001 0o01426~23 0°01518420 C.01616344 0°01720595 C.01831554 0°01949690 C°020T5434 C.02ZC9288 0.023517T5 C.02~03~51 0.8266&910 0.02836782 0,03014738 0.03214495 ~.03421812 0.03642500 0.03~77421 C.0&127493 ~,~43~3643 G.~677062 CoC~978707 C.022~4806 C,0~6~1614 0.060C5~67 0,C8342786 8.~8805085 C.~7243970 0.07711172 0.C~208500 0.08737903 C°0~3014~9 C.04901341 0.IC534922 0.11219689 C°1144329T

POT*R 88.50561051 88,28794899 88.05805205 87.81555072 87.55925584 87.28918765 87°00442551 86.70~40832 86.38843557 86.05581962 J5,70585407 85,3378438a 84°45106164 8W.54480589 84.I1838358 83~67112285 83.20237723 82.71152&15 82.19785604 81.66106177 81,10020113 80,514~753~ 79o9037029~ 79,26040656 78.60181436 77,90890897 77,18661~93 76°433~9314 75,64975371 74.83329180 73,98378000 73,100Z7227 72.18~39568 71.22954560 70,241291!4 64,2173196~ 68.15749624 67,0619357~ 65,43104413 64,7658C208 63.56722557 62,33668322 61,07538295 54°78418714 88.46353963 57.11365586 55,7348067c 54,32764297 52,8932832~ 51,43327167

97

R 0.12713573 0,13533528 0,14406366 0.15335497 0,16324551 0.17377394 0,18a98!40 0,18641168 0,2046~139 0,22313016 0.23752082 0.25283960 0.26914635 0.28650480 0,30498277 0,3ZA65247 0,34559075 0.36787944 0,39160563 0.41686202 0,44374731 0,47236655 0.50283158 0.53526143 0,56978282 0.60653066 0,64564853 0,68728928 0,73161563 0.77880078 0.82902912 0,88249690 0.43941306 1.0000~000 1.06449&46 1.1331~845 1.20623025 [.2840~542 1,36683794 1,45499141 !,54883030 1,64872127 !.75~05466 1.8682~596 ~°4887~747 ~.11700002 2°25353479 2o3988752o 2,55~58946 2,71828~83

POT*R 49.94937404 48.44336229 46.91702497 45°37229954 43°81182594 42.23937813 40.66004717 39°07455287 37.50279~22 35.93292171 34,37158953 32°82070036 31.2PB75&71 29,76626268 28,2750230~ 26.81666025 25.39665460 2&.01845277 22.68383679 ZI.3936&562 20,14884694 18.95131336 17.80298628 16.70460858 15.65410167 14.64734188 13.67993959 12.7&896193 11,85368707 !~,99490725 I0,17444517 9.344340~2 8°65663483 7.963188~ 7.~1536067 6.71376038 6.1~77179~ 5.6&525~18 5.17332473 4,73837&93 4.33697578 B,0660788~ 3,62321672 3.30639689 3.01410209 Zo74523a17 2.&9908946 2.27529~18 Z.0736061] 1.8~362792

R 2.89359594 3.08021685 3°27887377 3.49034296 3,7!545074 3.95507672 4.21915726 4.48168907 4o77~7~318 5,07841904 45,263456!8

POT~R 1.73446937 1o59451586 1o47145861 1o36252427 1,26491371 I.17610390 1.09415042 1.02503954 1.00001114 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

EEPTLhI~M NUCLEAR CHARGE= 93.0 SHELL (1Sl/2| (2Sl/2} I2Pll2I (2P312I (3Sl/2) (3P1/2l (3P3/2) (30312l (3D512] (4Sll21 (4P1/21 (4P3/2) (403/2) (4D512) (4F5/2l (~F7/2) (5S1/2) (5Pl/2l (5P3/2) (5D3/21 (5D5/21 (6S1/2) (6P1/2) (EP3/2) (5F 5 t 2 ) (7S112) (6D3/2) IOTAL

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 E 8 2 2 4 4 6 2 2 4 4 2 I 93

R 0,00009029 0.00009611

0.06C10231 0.00010891 0. DCCI15~3 0°CCC12341 0.0~013137 0°00~13984 0.00014886 0. DOC15846 0.0DC16868 0.0001795E 0°~0D19114 0.eGC20347 0.00C21659 0. OGC23056 0.¢CC24543 0.ED~26126 0.00027811 0.6C~29604 0.6~C31514 0.00~33546 0, CCC35710 0o~38013 0.000404E5 0~043074 0.C0~45892 0.~D~4~810 0.~0~51957 0,080553C8 0. C0058876 0.CCD62673 0°00066715 0. CCC71017 0.000755~8 0o~608~473 0°C~856~3 O.DOg9118B 0oC(C~706~ 0°C~IC3330 0.00109994 0oC01~7088 0.DC124639 0.(C132678 0.CC141235 0of01503~4 0,00160040 0.6~1703£2 6.00181349 0.6C193045

RADIUS: 6.7976 FERMI SURFACE THICKNESS=0.5~66 FERMI

ENERGY EIGENVALUES R~DEERGS ELECTREh VOLTS 8.76|065060 0 3 1.19196918~ 05 1.649315883 03 2.243943740 C4 1.595108130 03 2o17019247~ 04 1.295440200 03 1.762485260 04 4.198718~20 0 2 5.71248196~ 03 3.943995350 02 5.36592467~ 03 3.249323138 02 4.420801600 03 2.E39932910 02 3.858371800 C3 2.£~5097850 02 3.66676148~ 03 I,087040760 02 1.4789~]~60 03 9.E~886321~ Ol Io31955944~ 03 7.866306400 Ol 1.070234580 03 5.971007810 Ol 8.12373525~ C2 5°~32297420 01 7°662909610 C2 3.12950899~ C~ 4.25779087~ 02 3 , ~ 3 9 2 2 8 3 8 0 01 4°134961390 02 2.469299530 ~I 3°359~5EC9~ C~ 2°00391314~ 0~ 2.726383950 02 1.55860595~ Ol 2°120930150 02 E.E72231670 O0 1.17988314~ 02 7.99989677~ O0 ~.088409960 02 3.9799!5490 00 5.41479442S Ol 2.594263890 00 3.529573850 01 1.839405280 O0 2.50256E67~ 01 7.096592180-01 9.65512656~ O0 4.298053820-01 5.847631160 00 3.40225754C-0~ 4.62887345~ O0 5.767094420 04

F£T~R 79.25036203 82.10082548 84.72694972 E7.05189876 ~8.99721126 ~0.50400287 gI.56047281 92,22002398 92.58558038 92.76676240 92.84710092 92.87772942 92.8957flgflfl 92.f18394241 92,87806792 92.87035458 92.8~163021 92.8~2~55~3 92.84198284 92.83~09656 92.81945612 92.80701265 ~2.793712~7 92°77949841 92.76430888 92.74807865 92.73~738|0 92.71221312 92°69242477 ~2.67128902 92.64871644 92.624611~2 92.~887429 92.57139600 92.~4206279 92.5~075329 92.47733~66 92.44168219 92.40363891 92.36305518 92.319~6830 ~2.27360605 ~2.22438630 92.17191659 92.115~9369 ~2°0564fi323 91.992919Z6 ~i°92530388 91°85330686 ~i°77666529

7.846304970

R 0,00205496 0.00218749 0.00232857 0.00247875 0.00263862 0.00280879 0.00298995 0,00318278 C.00338805 0.00360656 0.00383917 0.00408677 0.00435035 0.00463092 0.00492959 0°00524752 0.00558595 0.00594622 0.00632972 0.00673795 0.00717251 0.00763509 0.00812752 0.00865~70 0.00920968 0.00980366 0.01043594 C.01110900 0.01182547 0.01258814 0.01340001 0°01426423 0.01~18420 C.01616349 0.01720599 0.01831564 0.01949690 C.0207543& 0.02209288 0.02351775 0°02903451 0°026~4910 C.02836732 0.03019738 0.03214495 0.03~21812 0.03642500 C°03877421 0.04127493 0°04393693

RACIAL EXPECTATION VALUES [BDHRUNITS) 1/(R~R~R) I/R R R~R R~R*R*R C.0 124.99052 0.013425 2.53534~-04 1.8~3280-07 0.0 31.74146 0.05~476 3°718080-03 2.474610-05 C.O 31.75911 C°044780 2.54729~-03 I.402140-05 3°7C5940 C~ 23.14220 ~.055140 ~.70617~-03 2.70015~-05 C°C 11.55758 0.144316 2.399720-02 8.752880-0& CoO II.48439 0.135281 2.196971-02 7.366270-04 9.2694!~ 03 9.20022 0.153874 2.753590-02 i.]86801-03 1.657490 03 9.iiOCi 0°132456 2.058710-02 7°45627~-04 1o265~I~ C3 8.65297 ~.137943 2°22001~-02 8.5~590~-0 ~ C.0 4.96824 0.3~2797 I.I05970-01 1.751970-02 C*O 4.86640 C,310411 ~.09804~-01 1.76733~-02 2°476370 03 4.08049 0.346~52 1.366540-01 2.718710-02 4.172740 02 3.90~74 0.342439 !.3~I!ID-01 2.80979~-02 3.099~20 02 3.74~14 C.353294 1.43577U-01 3 . 1 6 3 5 ~ - 0 2 7.772110 01 3.49151 0.340112 1.351910-01 3.23697U-02 ~,2E1350 OI 3°43103 C,345423 1.392960-01 3.42760~-02 0.0 2°22263 0.647483 4.68784~-0~ 3.077621--01 ~.0 2.11479 0.671159 5.05910~-0! 3.647120-03 ~.989860 02 1.82C05 0.749293 6.300700-01 5.66259~-01 8.43365~ 01 1.60~87 0.832453 7.866410-01 9.308080-01 E.172790 Ol 1.54180 0°859781 8.391150-01 I.060970 00 C.0 0.94582 1.414416 2.233780 00 7°140770 00 O.G 0.8,231 1.571077 2.772780 O0 1.137260 01 9.699]00 C1 0.71730 i°803959 3.66108~ 00 2.0]1721 O] 7.4~659D 00 1.03499 1.285593 2o018420 00 8.70~960 00 C.C 0.31978 3.97~489 ~.804510 O[ 5.30357~ 02 6.2C7760 CC 0.45378 2.~q2682 1.01023D Oi 2.120710 02

05

POT*R 91o69510324 91.60833144 91°~]eC4702 91°41793320 gi.313£5914 ~I.20287064 91.08523501 ~0.960350~4 90°827837~9 90°687291~7 90.~3829326 90o3E040708 90°21318259 90.03615301 89°84883503 89o65072833 89.&4131497 89.22005870 88.9E640421 88.739776~C 88.47957~68 88.209~97~8 87°q15992~6 ~7.611306~4 87.29046263 86.g~27666~ 86.5~7~1205 E6.223~9444 85.83~68E3 E5.41925728 8~.gE£~5699 E4.532996E~ E4.C~76302~ 63,~5993240 83.0392882~ E2.49507277 8!.926~2367 81.33321323 R0.7~402633 80.00815246 79.39~g5~6 78.6~2304¢4 77°96020766 77.1~7~6135 76.40248244 75.574~7622 74.71394517 73.81869031 72.888602£0 71.c23159E2

R C.046770~2 0.04978707 C.0~299806 Co0~641614 C°060054~7 C.C£392766 C.06805085 0.07243976 C.07711172 0.C~208500 C.CF737903 0°C~301449 C.C~9013~I C. I 0 ~ 9 9 2 2 C.]1~]9689 0.I1943297 C.12713573 0.~35~3528 0.14406~66 C.I~335497 C.]6~24551 C°17~77394 C.184~8140 C. I96~I168 0.20961139 0°22313616 C.237520~2 C.2~2~396C C°269146~5 C.28£~0480 0.30498277 C°3240~247 C.3495~075 ~°36787944 C.39160563 C.4~686201 C.~4374731 C.47236655 C.502E3158 C°5~526143 C.56978282 C.eCe~o6o C.~490~853 0.6~72~928 C.7~161563 C.7~880078 C.9~902912 C.E~2~9690 C.~394~306 I.OC~CO000

POT~R R 70.92193721 1.06449446 69.88463820 I.]3314845 68.81116120 1.20623025 67.7016743] I.28402542 66.5567Cl05 1.36683794 65.3771388~ I.&549914! 64.16418223 !.548~3030 62.91912055 1.64872!27 61.b4306957 1.75505466 60.33674931 1.86829596 59.0C05132~ 1.98873747 57.6345427~ 2.11700002 56.13916047 2.25353479 54.81511816 Z°398f17529 53.36364087 2.55358946 51.88633538 2.71828183 50.38498883 2.89359594 48°86136939 3.080216E5 ~7°31730087 3.27887377 45.75485786 3.49034296 44.17695432 3°71995074 ~2o587722c~ 3.95907672 40.99250462 4.2~0]~7~6 ~9.39095~7] 4.&8:6~907 37.8055602~ 4.77073318 36°22104396 A5.263a561~ 34°644977~7 33.07962767 31.52905532 29.999168~8 28,496E233S 27.02831&9] Z5.59854305 24.21034269 22.86506769 21.56350039 20.30~52]& 19.09729607 17.93665895 16.8250693~ 15.7597~£07 I~o7361096C 13o75062059 12.8008820~ 11.88719043 II.011C8223 10°17490305 9.38105649 8°63177253 7.92893~22

98

POT~R 7.27371885 6°66633312 6.I0595394 5o~8933666 5.11418800 4.67669886 4.27357277 3.90107800 3.95918647 3.29397784 2.95315567 2.68703076 2~44429~54 2.22447201 2,027t4908 1.85171961 1.69703950 1.56129330 1.4&IS&&66 !.33599~30 Io24094449 ].~5927438 1.07&~7396 1.0~398707 1.0060n000 1.00000000

POT~R

RELATIVISTIC

PLOTONIU~ NUCLEAR CHARGE= 96.0 SHELL (151/2} (251/2} (2P1/2) (2P3/2) (351/2) (3Pl/2) (353/21 (3D3/2) (305/21 (4Si/2) (601/2) (4P3/2) (6D3/2) (4D5/2) (6F5/2) (6F7/21 (551/2( (5P1/2) (503/21 (5D3/2) (505/2) (6Sl/2! {6P1/2) (6P3/2) (5F5/2) (751/21 TOTAL

0 P 2 2 6 2 2 4 6 6 2 2 4

6 6 6 8 2 2 ~ 6 6 2 2 • 6 2 96

R 0.00000]29 0.00000137 0,~0000146 0.00000155 0,00000165 0,00000176 0.00000187 0.00000199 0.00000212 0,0000C226 0,00000241 0.00000256 0o00000273 0.00000290 0,00000309 0.C0000329 0,00000350 0,00000373 0.00000397 0.00000422 0,00000450 0.00000479 0,00000.509 0.00000542 0,000005?7 0,00000616

0.000006~6 0,00000696 0,00000741 0,00009?89 0.00000840 0.00000894 0.00000952

0.00001~13 0,00001~78 0,00001!~8 0.C0001222 0.000013C1 0,00001385 0,000014?4 0.00001569 0,00001670 0.00001778 0,00001893 0.0000~!5 0.00002145 0.00002283 0.000026~0 0.00002587 0.00002756

RADIUS= 6.8668 FERMI

SURFACE THICKNESS=O,5666

ENERGY EIGENVALUES 8YDBERGS ELECTRONVOLTS 8,992115710 03 1,22340432D 05 1.69938613D 03 2,31206309D O~ 1,64427171D 03 2,23708098D 06 1,328132310 03 1.80696385D 06 4.338020240 02 5.902006680 03 4.07862046D 02 5,548813360 03 3.34352969D 02 6,548972170 03 2,923028360 02 3,976867750 03 2.77496527D 02 3.77542369D 03 1,127215650 02 !,5336~0700 03 1,007326180 02 1.37069477D 03 8,126636630 01 1~10535398D C3 6.188059680 0 ! 8 . 4 1 9 0 4 0 8 4 D 02 5,829218620 O~ ?,930826810 02 3.27086764D 01 6.4501~328D 02 3.174397630 01 6,318863200 02 2,565143520 O1 3,46276412D 02 2,06517199D O1 2,809728660 02 1,58674657D 01 2,158816320 02 8,765668680 O0 1.!8987666D 02 8,02584601D O0 1,09196016D 02 3.891695260 O0 5.29476812D 01 2.682343320 O0 3.37730256D 01 h 7 1 0 7 9 6 7 8 0 O0 2.32759034D 01 5,132759090-01 6,983272720 O0 3.983564290-01 5,61973151D O0 5,9289810!D 06

POT*R 1,33992154 1.42633295 1,51831616 1,61623026 1,72065766 1,83160650 1.94950636 2.07521779 2.20903516 2,35167834 2,5031026? 2,66449913 2,83629656 3,0191640? 3,21381358 3,42100250 3,66153659 3.87627294 4,12612321 4,39205695 4,67510516 4,97636605 5,29699894 5,63824846 6,00162882 6.38793838 6,79926237 7.23697783 7,702?5867 8,1983S095 8.72572829 9,28679732 9.88370322 10,51868532 11,19611251 II,91248856 12,67645714 13.48880636 14,35267274 15,2705~626 16.24626239 17,28302249 18.33637237 19.55690848 20,79576886 22,11362230 23,51165288 24.99403815 26e56502026 28.22886787

HARTREE-FOCK-SLATER

VALUES

FERMI

RAOIAL EXPECTATION VALUES (80HR UNITS) I/(R*R*R) 1/R 8 R~R R*R~R*R 0.0 127,63013 0,e13212 2 , 4 5 9 ! 2 D - 0 6 1,74055D-07 0,0 32.66135 0,056561 3.599530-03 2,333610-05 0.0 32,66962 0.043971 2,45965D-03 1,3~1630-05 3.85370D 06 23,43146 0.054671 3 , 6 1 7 2 0 ~ - 0 3 2,57281D-05 0.0 11.79805 0.162001 2 . 3 2 6 0 8 9 - 0 2 8.216010-06 0.0 11,72698 0,133019 2,076690-02 6,897060-06 9.68610D 03 9.32928 0,151865 2.68185D-02 1,125810-03 1,7336~D 03 9°23930 0.~30625 2 , 0 0 2 2 6 0 - 0 2 7 , 0 5 2 2 5 0 - 0 6 !,31506D 03 8,76513 0.136163 2,162850-02 8,107660-06 0,0 5.07327 0.307662 1.068520-01 1.636790-02 0,0 6.97199 0.304866 1.05929D--01 1,664160-02 2,60283D 03 6,16751 0,341569 1,32523D-01 2,554970-02 4.40167D 02 3,97479 0,336723 1,30626D-61 2,623160-02 3,26746D 02 3.80809 0,347596 1.38961D-01 2.959430-02 8.197190 01 3.5572? ~.333467 1.29818D-01 2.97262D-02 7,647250 01 3,49450 0,338760 1,338210-01 3.149940-02 0.0 2,27607 0,636452 6,501730-01 2,83781D-01 0.0 2,16801 0,656876 6,86707D-01 3,347810-01 6,35413D 02 1,85667 0.735683 6 , 0 7 5 4 2 0 - 0 ! 5,267790-01 8,999130 01 1,63786 0,815806 7,559040-01 8,612380-01 6,530270 01 1,57333 0,863505 8,081610-01 q, 86585D-01 0,0 0.95666 1.398370 2.185379 O0 6.874420 00 0,0 0,86818 1,559655 2,736350 O0 1,].18309 01 9.68~690 01 0,71425 1.808263 3,68852D O0 2,069760 01 7,75969D O0 1,04146 1.292990 2,081080 O0 1,03832D 01 0,0 0,30666 6.132960 1,962030 01 6,363690 02

8.06655653D 05

R 0,00002931 0,00003120 0,00003322 0,00003536 0,0C003764 0,00004007 0,00004265 0,00004540 0.00004833 0,00005166 0.00005676 0,00005829 0,00006205 0,00006606 0,00007032 0,00007485 0.00007968 0.0C008482 0.00009029 ~.00009611 0,00010231 0,00010891 0,00011593 0.00~12341 0.00013137 0,00013984 0.00014886 0~000~5846 0,00016868 0,00017956 0.00019116 0.00020347 0.00021659 0,0~023056 0,00026543 0,00026126 0,00027811 0,00029606 0,00031516 0,00033566 0.00035710 0,00038013 0.00060465 0,00063076 0,00045852 0.0006881C 0,0005]957 0.00055308 0.00058876 0.00062673

POT~R 29.98982690 31,85205761 33,81955500 35.8960~875 38.08487837 60. 38883805 42.80998685 65,36960238 48,00691050 50,78970990 53,66696826 56,65919!91 59,76778535 62,91907?63 66,15669368 69,62963560 72,71290005 75,96156409 79,12720177 82,16665202 84,94587096 87,46150528 89.56902611 91,20093598 92.37526028 93.11866739 93.53503833 9~.763276~6 93,83639319 93.87249606 93,88259618 93.88153181 93.87580250 93.86802563 93,85915985 93,8695~022 93,8391638? 93.8280%728 93,81618061 93,80369359 93.789~3217 9%77563751 93.75994704 93.76339608 93,72570761 93.70681200 93,686626.73 93,66506607 93.64203886 93,61746808

R 0.00066715 0,00071017 0,00075598 0, D0080473 0,00085663 0,D0091188 9,0009?069 0,00103330 0.00109996 0,00117088 0,00126639 0.00132678 0.00141235 0,00150364 0,00160040 0,00170362 0,00181349 0,00193065 0,00205496 0.00218769 0.00232857 0.00267875 0,00263862 0,00280879 0.00298995 0,003182?8 0,00338805 0.00360656 0.00383917 0.~0408677 0,006~5035 0,00463092 0,00692959 0,0~524752 0,00558595 0.00596622 0.00632972 0.006v3795 0,00717251 0,00763509 0.00812752 0,00865170 0,00920968 0,00980366 0.01043594 0.01110900 0,01182567 0,01258814 0.01360001 0,01426423

POT~R 93,59119061 93.56315683 93053323032 93,50128742 93,46719690 93,43081956 93,39200786 93,35060537 93,30666662 93,25935645 93.20916967 93.15563069 93,09859305 93,03?81901 92,97307920 92,90613221 92.83072~20 92,75258860 92,66944573 92,58100255 92.%8695232 92.38697640 92,28073400 92,16788195 92,04805455 91,92087336 91,78594499 91,66286102 91.49119767 91.33051559 91.16035958 90,98025817 90,78972320 90.58824922 90.3753~288 90.15037220 89,9!286577 89.66221204 89,39780866 89,11903209 88.82523761 88,51576001 88.18991516 87.84700280 87,68631061 87.!0711991 86,70871271 86,29037951 85,85142708 85,39118406

99

R 0,01518#20 0,01616369 0.01720595 0,01831564 0,01949690 0,020?5436 0.,02209288 0,02351775 0,02503451 0,02666910 0.02836782 0.03019738 0,03216~95 0,03621812 0,03642500 0,03877421 0,041274o? 0,04393693 0.04677062 0,04978?07 0.05299806 0,0564161~ 0,0600566? 0,06392786 0,06805085 0o072439~6 0,077111~2 0,08208500 0.08737~03 0.09301469 0.09901341 0,|0539922 0,~1219689 0,11943297 0.12713573 0.13533528 0,14406366 ~.~5335697 0.16326551 0.17377394 0.18698140 0.19691168 0,20961139 0,22313016 0,23752082 0.25283960 0,26914635 0,28650480 0,30698277 0,32465247

POT*R 84,90900271 8#.#0425366 83,87631167 83.~2453518 82,76823712 82,14665866 81,51894963 80,86416612 80,19128506 79,%6923509 78,7269370? 77,95334669 77,16768658 76,30866992 ?5,63550581 76,52789866 73.58503969 72,60660626 71,59157808 70,54027646 69,65262?68 68.32825869 67.16835568 65,97366717 66,76560248 63,68479881 62,19285438 60,870173?0 59.51700296 58.13351587 56,72009881 55,27?60559 53,80?35620 52,31101006 50.?9036?98 69e26720099 47.68338969 46. I0!17563 64.50376511 42,89562183 41.28225141 39,66913528 38.06030803 36,65813691 34,86424136 33.28131430 31,7!392942 30o16828036 28,65116002 27.16836636

R 0.3655q075 0.36787964 0,39160563 0,61686202 0,~374731 0,47236655 0,50283158 0,53526163 0,56978282 0,60659066 0.64564853 0.68?28928 0,73161563 0,?7880078 0.82902912 0,88269690 0,93941306 1,00000000 1.06649~46 1,13314845 1.20623025 1,28402542 1,3668376 1,45499161 1,56883030 1,66872127 1,75505466 ~.86824596 1.98873747 2.11700002 2.253~3479 2,39887529 2,55358966 2.71828183 2.89359596 3.08021685 3.27887377 3.49036296 3,71545076 3,9550?672 6,21015726 4,48168907 6,77073318 45,26345818

POT~R 25,72621005 26,3208980? 22,95960301 21,64068853 20,36562951 19,I3718898 !7,95681867 16,82397525 15,73536682 14,68658580 13.67453041 12.69820432 11.75888147 10,85904345 10.00172150 9,18983074 8,42586897 7,71168281 7,06828635 6,43554~06 5,87205626 5,355356~36 6,88229608 6.66966330 6,0534?779 3,69127033 3,35997716 3,05?00998 2.78008665 2.52732108 2,29?28499 2,08906654 1,90216149 1.73613689 1,59062580 1,46375578 1,35408519 1,25872582 !,17475974 1,099#7659 1.03303451 1,00131965 1,00000000 !.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

AMERICIU~ NUCLEAR CHARGE= 9 5 . 0 SHELL I181/2) 1281/2) (2P1/2) (2P3/2) (381/2) (3P1/2) (8P3/2) (3D3/2) 1305/2) (481/2) 14P1/21 14P3/2) (4D3/2) 1405/21 (4F5/2) (4F7/21 15S1/2) (5P1/2) 15P3/2) (503/2) (5D5/21 (6S1/2) (6P1/2) 16P3/2) (5F5/2) (5F7/2} (7S1/2) TOTAL

2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 6 1 2 95

~ACIUS= 6.8570 FERMI SURFACE THICKNESS=O,5666 FERMI

EhERGY EI~E~VALUES RYEEEBGS ELEOTRCN VOLTS 9 ° 2 2 8 7 1 5 ~ 5 0 03 1,255594370 05 1.751167080 03 2.382515350 04 1,69506520D 03 2,3061~7050 O~ 1,361635420 03 1.852545840 04 4,485147~50 02 6,102177250 ~3 4 , 2 2 0 4 2 8 4 5 ~ 02 5,74201951C C3 2 , 4 4 3 2 4 1 3 5 C 02 4,684633168 0 3 3.015559650 02 A, I02759~70 03 2,65~99806~ 02 3.89111~160 03 1,172511000 02 1o595236400 03 1,04480396~ 02 1.42828978C 03 8.426360630 01 1oI~6431640 C3 E,448679990 01 8o77362258~ C2 E,068789400 01 8,256770040 02 3,454962040 01 4,700579508 02 3,351992470 01 4,560486~ 02 2,662107540 01 3,621877170 02 2,166936560 01 2,948182190 02 1,652302930 01 2,248007710 02 ~,177534170 O0 1.248631060 02 8,402678380 O0 1.143209E0~ 02 4,038192010 00 5.494081370 01 2,57554231D O0 3 . 5 0 4 1 0 2 5 7 0 O1 1,~4774703C O0 2,37786226D O1 5,~22534640-01 7 , 9 2 1 7 3 3 0 5 0 O0 4o652187070-01 6.601546080 O0 4.03948919~-01 5,495846230 CO 6,094195640

F~R R 0,00000129 1.35595126 0,00000137 1.443~9641 0.0000014E 1o53648001 0, C0000155 1,63556544 O, OOCOO1E5 1,74103948 0°00000176 I.85331377 0.CC000187 1.97282642 0. CC00C19~ 2.10004372 0.00000212 2.23546190 0.00000226 2.37960905 0. C0000241 2.53304716 0,00000256 2,69637429 0°000002"/3 Z=87~22678 0,00000290 3.05528174 3.25225961 0, CCC00309 O,C0000329 3,46192684 O. C0000350 3.66509882 O, 0 0 0 0 0 3 ~3 3.92264288 0,00000397 4,17548~57 0,00000422 4,44459601 0. C0000450 4,73~02951 0,00000479 5.0~589136 5.56036081 0, D0000509 0,00000542 5°70569~23 0,00000577 6.0732145~ 0. C0000614 6.46434575 O. 0~000654 6o~8058778 7,32353645 0. COCCC656 0.000C0741 7,79488557 0,00000789 8.29643232 0.00000840 8.83008267 0,000008~4 9.39785692 0 . 0 0 0 0 0 9 5 2 10.00189535 0 . 0 0 0 0 1 0 1 3 10.64446375 0 . 0 0 0 0 1 0 7 8 11,32795900 0,00C01148 12,05491440 0 . 0 0 0 0 1 2 2 2 12.82800471 0,00001301 13,65005077 0,00001385 14.52402347 0. CC001474 15,45304683 0. COC01569 ie,44089999 0,00001670 17°48~51759 0.00001778 18,60898830 0.00001893 19.78755082 0. C0002015 21.04408678 0.C00021~5 22.37760~68 0.00002283 23,79224900 0 . 0 0 0 ~ 2 4 3 0 25,29222820 0 . 0 0 0 0 2 5 8 7 26,88183523 0 . 0 0 0 0 2 7 5 4 28.56538884

04

8,291335990

R 0,00002931 0,00003120 0,00009322 0,00003536 0,00003764 C,00004007 0.00004265 0,00004540 0,00004833 C,00005144 0,00005476 0.00005829 0~@0006205 0,00006606 0,00007032 C,00007485 0,00007968 0,00008482 0,00009029 0,00009611 0,00010231 0.00010891 0,000~1593 0,000~2341 0,00013137 0.00013984 0,00014886 ~,000~5846 0,00016868 C,00017956 0,00019114 0,00~20347 0,00021659 0,00023056 0,00024543 0 ~0026126 0.00027811 0.00029604 0.00031514 0.00033546 0.00035710 0,00038013 0 ~0040465 0,00043074 0,00045852 0,00048810 0 ~0051957 0,00055308 C,00058876 0.00062673

RADIAL EXPECTATION ~ALUES {BOHR UNITS) I/(R*R~R) 1/R R R~R R*R~R*R C.O 129.95404 0.013001 2,384980-04 1.643480-07 0.0 33,16594 0.053659 3.49459~-03 2.181390-05 0,043174 2.97402~-03 1,22700~-05 0,0 33.20253 4,00612~ 04 23.72156 C°053817 ~.531250-03 2.452740-05 0,0 12.04542 0.!39726 2.250960-02 7,70940~-04 0,0 11,97581 0,130800 2.008900-02 6°459200-04 1.011400 04 9.458E4 C.149864 2.61272t-02 1,06856~-03 1,8~2540 03 9,56899 0.128839 1.q47qS~-02 6,674490-04 1.365880 03 8.87725 0,184429 2.10787C-02 7.69716~-04 C,O 5.18090 D.302197 1,03249~-01 1,52596~-02 0.0 5.07995 0,299450 I.02213~-01 1.580300-02 2.734650 03 W.21487 0.336425 1o285640-01 2,402970-02 4,640900 02 4.04317 0.931180 1.26351t-01 2.451360-02 3,399~90 02 3,87~16 0,342067 I°345590-01 2,77134~-02 8,638250 01 3,62308 0.327076 1.247590-01 2,734110-02 @,046690 01 3,557~5 C.332353 1.286660-01 2.89965D-02 C,O 2,33164 0,621508 4.320240-01 2.611920-01 0.0 2,22368 0,642623 4.639340-01 3.06445~-0! 6,753740 02 1,89540 0,721649 5,84608~-01 4.873980-01 9,651620 01 1,67757 C,797486 7.222090-01 7.85274~--01 6o95025D01 1,61004 0,825091 7.7~201~-01 9.01952~-01 C.O 0.97942 1,368309 2.092650 O0 6.30637~ O0 O,C 0.86912 1,524289 2°61a83~ O0 I°02208~ O! 1,021E2D 02 0.72704 1,776902 3.563090 00 ~,98549D Ol 8.616600 O0 1.0853~ 1,237656 1.89705~ O0 8.39998~ 0 0 7.751320 00 1.05276 1.280693 2.049640 O0 1.03225~ Ol 0,0 0,31106 4.074765 1,908820 01 6.046060 02

05

POT~R 30,34716357 32.23137578 34°22205280 36°322~8632 38,537~5058 40.8683~497 43.317E9875 45.88658216 48.5~478067 51,38043483 54.29959966 57.32570866 60=4~8923~2 63,65534979 66°926094~7 70°23615264 73.55310667 76,83567767 80,03222898 83,07953732 85.90258540 88.41705628 90,537~80~C ~2,~8722778 93°37460721 94.11829732 94,53447265 94.74223918 94,83502475 94.87090454 94.880833~2 94.87~61558 94.87373255 94.8~579446 94.856]5656 94.84692216 94.~3625723 94,82504722 ~4.8129~I05 94.800017~8 94,7~619223 94.77141385 94.755~1930 q4,738~4025 94.72070436 94.70143447 94.E~084847 94,658858~8 94.63537301 94.61029172

R ROTOR C.00066715 94,58350999 0.00071017 94,55491617 Q.00075598 94.52439165 0.00080473 94,491 81050 8,00085663 94.45703912 C,00091188 94,41993584 0.0C057069 94,38035050 C.00103330 94o33812406 0.00109994 94.29368819 C,00117088 94.24506484 C,00124639 94.19386584 C.0C132678 94.13929249 Q,001~12-35 94.08113815 C,00150344 94.01917282 C.CC160040 93,95317275 0.CC170362 93.80289012 C.C¢181349 93.80806758 C.00193045 ~3.72843499 0o0~205496 93,64370907 C°~218749 93,55359308 0.00232857 93.4577766~ ~.002~7875 93.35593534 0.00263862 93.247~3060 0,00280879 93.13280948 0°002~8995 93.0108044& C,00318278 92.68133318 C.00338805 92.7439984~ C,CC360656 92.59838780 0,00383917 92,44407344 C,00408677 92.28061190 G.00435035 92,~075&36~ C.DC463092 9~.92439289 0,004~2959 91,7308666~ 0.00524752 91,52585476 0,005~8595 81.30942855 0.00594622 91.08084057 C.~C632972 90.83952355 0.00673795 ~0,58488977 0.00717251 90.31633038 0,00763509 90,03321511 0,CC812752 89.73489242 C.CC8E5170 89,42069037 0,00920968 89,08991844 0.DC980366 88,74187056 0,01043594 88,37582964 0.01110900 87,99107343 0.01182547 87,58688184 0.01258814 87.16254465 0.013~0001 86.71736889 ~ . 0 1 4 2 6 4 2 3 86.q5068939

lO0

R 0,01518420 0.01616349 0.01720505 0,01831564 0,01949690 0.02075434 0.02209288 0.02351775 0.02503451 0.02664910 0.02836782 0,05019738 0.03~!44q~ 0,03421812 0°03642500 0,03877421 0.04127493 0.04393693 0.04677062 0.04978707 0.052q9806 0,056416~4 0.06005467 0.06392786 0.06805085 0.07243976 0,07711172 0.08208500 0,08737903 0,09301449 0,09601841 0,1053~922 0.11219689 0°11943297 0.12713573 n.!3533528 0,14406366 0,15~35497 0.16324551 ~,17377394 0,!8498140 0,~9691168 0.2096~139 0.22313016 0.23752082 0,25283960 0.269~463~ 0.28650480 0.30498277 0,3~465247

POT~R R POT*R 85,76183900 0.34559075 25.9129784! 85,25020110 0.36787944 24.49794394 84.71513423 0,39160563 23,12389777 84.15597807 0.41686202 21.79179108 83.57202008 0,44374731 20,50343639 82,96246980 0.47236655 19,26136563 82,32644391 0,50283158 18o06681874 81.66296728 0.53526143 16.91849625 80,97099]98 0.56978282 15.81260627 80,24943176 0.60658066 14o74503846 79,49720228 0.6&56485~ 13.71347741 78,71325215 0.68728928 12.71794379 77~R9664191 0.731615~ I].76060200 7~,04646396 0,77880078 10,84454117 76.16194496 0 . 8 2 9 0 2 9 1 2 9.97318255 75.24239949 0 . 8 8 2 4 9 6 9 0 9.14961900 74,28720256 0.93941306 8.37634250 73,29585187 1.00000000 7.65509565 72.26793037 1.06449445 6.98652145 71.20317964 1.13314848 6,37011878 70.I0157340 1.20623025 ~,80413678 68,96339217 1 . 2 8 4 0 2 5 4 2 5.28587781 67.78929052 1 . 3 6 6 8 3 7 9 4 4.81209510 66.58026631 1.45499141 4.37934128 65,33752992 1.54883030 3.98428444 6&.06225440 1.64872127 3°62374421 62.75531999 1.75505466 3,29478343 6[.41720975 1.86824596 2.99469676 60.04809941 1,98873747 2.72109882 58.64817453 2.11700002 2,47202310 57.21790285 2.25353479 2,24599694 55.75824454 2,39887529 2.04206637 54.27060968 2.55358946 I°85964294 52.7566993T 2,71828183 1.69822606 51.21832926 2.89359594 1.55700129 4q.65726122 3.08021685 1,43448065 48.07547199 3.27887377 1.32843540 &6.47539720 3.49034296 1.23606436 44.86055505 3,71545074 %°15447445 43.23572827 3.95507672 1.08103929 41.60651702 4,21015726 1.02080626 39.97815743 4.~8168907 1,00000~00 ~8.35~2262[ 45,26345618 1,00000000 36,73681906 35.12771369 33.53006967 31,94894793 30.39073679 28.86204985 27,36625136

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

cu~z~ NU6LEAR CHARGE= 96.0

RACIUS: 6 . 8 9 6 1 FERMI

SURFACE T~ICKNESS=O,5666 FERMI

SHELL ~ (L$1/2) 2 (281/2) 2 (2P1/2) 2 (2P3/2) 4 (3S1/21 2 (3P1/2) 2 (3P3/2) 4 (303/2| 4 |305/2) 6 (4S]/21 2 (4PL/2) 2 (4P3/2) 4 (4D3/2) 4 (44) 5 / 2 ) 6 (4F5/2) 6 (4F7/2) 8 (5S1/2) 2 (5P1/2! 2 (5P3/2| 4 (5D3/2} 4 6505/21 6 (6S1/2| 2 (6P1/2) 2 | 6 P 3 / 2 ) 4. 15F5/2| 6 (5F7/2) 1 1781/21Z (6D3/2) 1

E~ERG¥ E1GE~ALUES R¥~EER~S ELECTRC~ VOLTS 9 , 4 7 0 3 2 5 6 2 0 03 1 , 2 8 8 4 6 6 2 1 0 05 1 , 8 0 4 5 9 3 3 0 D 03 2.45520332C 04 1 . 7 ~ 7 5 2 ~ 8 8 0 C3 2 . 3 7 7 5 6 0 0 3 0 04 1.89595758C OB 1.8q924216C 04 ~.63998694D 02 6 . 3 1 2 8 4 1 4 2 ~ C3 4.37016242D 02 5,94573708C C3 3o54852787D 02 4 . 8 2 7 8 7 8 6 3 C 03 3 . 1 1 3 5 9 1 1 0 D 02 4 . 2 3 6 1 3 4 0 9 ~ 03 2 , ~ 5 0 2 5 1 9 3 ~ 02 4 , 0 1 3 9 0 E 2 6 0 03 1,2229E678D 02 1.66391G216 C3 1 . 0 9 7 4 4 7 9 2 ~ 02 1 . 4 9 3 1 1 0 8 1 0 03 8.77310344001 1,19360704~ 03 6,~5383107~ O1 9.~8878979~ C2 6.351952110 Ol 8.64202140~ 02 3,682706880 OL 5,010433190 02 3 , 5 7 2 9 1 6 7 3 0 01 4,86106040E02 2o82129928D 01 3 , 8 3 8 4 6 2 3 1 0 02 2 , 3 1 0 5 4 ~ t 2 C 01 3 . 1 4 3 5 6 4 6 0 ~ 02 1,756660020 01 2.389988660 02 q,983~71410 O0 1.358349260 02 ~,14673866U 00 1,2~4441230 02 4.43E6~3080 O0 6,03897510~ O~ 2 . 8 9 3 5 8 2 8 g 0 O0 3 , 9 3 6 8 0 6 3 4 0 C1 1.96423129C O0 2 . 6 7 2 3 9 5 5 9 ~ 01 9.478533180-01 1 . 2 8 9 5 8 2 8 7 0 01 8.326942040-01 1 . 1 3 2 9 0 5 4 5 0 C1 4.5023675~8-01 6 . 1 2 5 6 0 6 1 0 0 O0 3,314547770-01 4,50954~670 O0

TOTAL

6,262637640

96

R O.OO00Ol2g 0,00000137 0.~0000146 0,00000155 0.~0000168 0,00000L76 O.~OCCCl~7 0.~G000199 0.00000212 0.60C00226 0,00000241 0,~0256 0,00000273 0.0C0¢0290 0.~0000309 0.00000829 0.000~0350 6,60000373 0.~0000397 0.00000422 0,00000450 0o0C000479 0.600~0509 0,00000542 0, C0CC0577 0, C000~614 0.~00~0654 0,~CC0~6~6 0. C0000741 0o00000789 0,000~0840 0.0CC0~894 0. C0000952 0.00001013 0.00C0~078 0,00001148 0.00001222 0.00001301 0.~0~01385 0.60~1474 0.00001569 0. CCC0~670 0,00001778 0.00001893 0=00002015 0,00002145 0, CC002283 0. C0002430 0,60002567 0, CCCC2754

04

FGT~8 1.36309092 1.45079658 1.84457039 1.64417766 I,75020720 1,86307284 1,98321499 2.11110240 2.24723393 2.39214048 2,54638700 2.71057470 2,88534332 3,07187387 3.26~38968 8.48016221 3,70451086 3.9~336762 4.1~747995 4,46801422 4,75595934 5.06243056 9,38861350 5.73576830 6,10523410 6.4~8~9365 6,91687809 7,3621720[ 7,83601862 8.34022511 8,87670816 9,44749953 I0,05475~71 I0.70C74363 II.38788621 12.11872780 12.88595930 13,72241893 14.66109620 15.53513524 L6.52763681 17,58265893 18.70321555 19,89327274 21.L5674184 22.49766867 23,92021796 25.42865166 27.02729995 28,72052297

8,520506390

RAOIAL EXPECTATION VALUES (BOHRUNITS| ~I/(R*R$R| 1/R R R*R R*R*R*R 0.0 132,53668 6.012794 2 . 3 1 3 1 8 D - 0 4 1 . 5 5 2 1 0 8 - 0 7 0.0 3~,91058 0°052773 3.37348~-03 2,048350-05 0.0 33.95830 0.042990 2.29300~-03 1.14784D-05 4.1~335~ 04 24.01257 0,053177 3,448190-03 2 o 3 3 9 4 5 ~ - 0 5 0.0 12.29855 0.137496 2.180420-02 7.287820-04 C,0 12.23102 0,~28625 1,9&3530-02 6,05060D-04 I.~5596~ 04 9,58895 0,~47929 2.546~80-02 1.014790-03 1o89432~ 03 9,49909 0.[27098 1,895730-02 6.921060-04 ~,41801~ 03 8.98935 0,192739 2.054980-02 7.912410-04 0.0 5.29~77 C,297074 9.978940-02 1.425050--02 ~.0 5,19033 0,294160 9.864870-02 t,425020--02 2,872070 03 4 , 2 8 2 6 4 0 . 8 3 1 4 2 0 1o247700-01 2o261750-02 4.89081~ 02 4,11188 0.~25800 1,22271~-01 2,299080-02 3.557690 02 3,£3239 C,336708 1.303600-01 2,597840-02 9,095320 01 3,68880 0,320929 1.19993~-01 2.519280-02 8.459630 01 3.62134 0.326t93 1.23810C-01 2.673920~02 0,0 2 . 3 8 8 8 8 0.608779 ~.145050-01 2.401740-01 ~,0 2.28138 0.628548 4o438080-01 2.800170-01 7.187640 02 1,93641 0.707420 5,617000-01 4.491190-01 1.038820 02 Io72124 0.778 130 6.872850-01 7.079690-01 7 . 4 2 9 5 3 0 ~I 1,65~8 0.805258 7.360160-01 8o135670-01 ~.0 ~,G1375 1.326491 1.96530~ 00 5.535880 O0 0.0 0,90496 1,468960 2.42583~ O0 8.723920 O0 1,13803t 02 0,75598 1.712301 3.303130 O0 1.646990 01 1,00364D 01 1,15866 1.145264 1,59029~ O0 5,26633~ O0 £,~787~D O~ 1,12788 1.177796 ~.68937~ O0 6,086020 00 CtO 0.33447 3,797539 1.659380 01 4,49795t 02 6.99026D O0 0.47023 2.808677 9.636090 O0 2o024050 02

C5

R POT~R 0,00002931 30.51266140 C,00003120 32.407g7318 0.00003322 34,410~5339 0,00003536 36,52423364 0.00003764 38,7~245629 0.00004007 41.09811825 0,00004265 43,56337776 0,000045~0 46,14941620 0.00004833 48,856|4556 C,00005144 51.681~5016 0,00005476 54.62274911 0.00005829 57.67246356 0,30006205 60,82137025 6,00006606 64,05582654 0.00007032 67.357203C9 0.00007485 70,700~3036 0,00007968 74,0546401~ 0.00008482 77,37773414 C.00009029 80,618~5216 0,00009611 63.71506834 0,000102~I 86.5~1414~I 0.00010891 89.16302371 C,00011593 ~1o~4293C58 0,00012341 93.C5~96~89 0.00013137 94,28794214 0,00013984 95,06915305 0,00014886 ~5,509310~7 0.00015846 95.7~006085 0,00016868 95.8290~834 0=000179~6 95,86751~iI O,O001911& ~5.87842351 0,00C20347 95.67748037 0,000~1650 95.87159274 0,00023056 95,8635415~ 0,00024543 95.854345~9 0,00026126 95.8~433064 0,0002781i ~5,83356834 0,0002960~ 95.82204505 0.00031514 95,8097~944 0,00033546 95.7~653962 C,00035710 95o7824402~ 0,00038013 95.76738660 0,00040465 95,7~128724 0,00043074 95.73408123 C,00045852 95,7156946~ 0,00048810 95.6~604~55 0,00051957 98.67506151 0,00055398 ~5.65264169 0,00058876 95,62899536 C,3006267~ 95,60312!77

R POItR 0,0C066715 95.57581388 C.00071017 95.54665796 C,00075598 95,51553325 C,00080473 95,4823t156 0,00085668 95,44665695 C.CC091188 95.40902527 0.00097069 95.36866881 C.001C3330 95.32561086 C.00109994 95.27969594 C.00117088 95.23073634 C.0~124639 95.17854274 ~=0~132678 95.12291281 ~.00141235 95,06868376 C.00150344 95°00048140 0,00160040 94,93321972 0.06170362 94.86160051 0,001~1349 94.78586306 0.00193045 94°70428375 0.CC2~5496 94,6i7~2581 0,00218749 94,52613897 0,002~2857 94,42855925 ~,00247875 94,52485867 C.00263662 94,2146~506 0,00280879 £4,09771183 C,0C298995 93.97353779 0.002~8278 93,64178696 C.00338605 93,702C5837 ~.00360656 93.55593583 C,CC383917 93.39698769 0.00408677 93,23076654 C.00435035 93,05480881 C,00463092 92.8686313~ C.0C492959 92,6717459~ C.00524752 92,46362858 C.00558595 92,24374865 C,00504622 92,011553~] 0.0C632972 91,76647000 0,0067379~ £I.50790175 C,CC717251 91,23524261 0,00763509 9~,94784695 C,00812752 90.64505980 9.00865170 £0.32620296 C.00920968 ££.99058~09 0.0C980366 89.63748005 C,0104359W 8g.26618~63 C.01110900 88.8759599~ C,0]]82547 ~8,W660936~ C,0~258814 ~8,03567258 0.C1340001 87.54460158 C.01426423 87.11161892

lOl

R POT*R 0,01518420 86.61626485 0.01616349 86,09790198 0.01720595 85.55588292 0.01831564 84.98952809 0.01~49690 84,89809856 0.02075434 88.78077267 0 , 0 2 2 0 9 2 8 8 83.13663494 0.02351775 82°46468172 0,02503451 81.76384410 0,02661910 81.03302456 0,02836782 80.27113699 0.03019738 79.47714575 0.03214495 78.65009114 0,03121812 Y7.78910592 0,03642500 76.89841505 0,0387742~ 75.96233218 0.04127499 7&.99525383 0,04393698 73.99166525 0.04677062 72°95116960 0,04978707 71.87353765 0.05299806 70,7~879200 0.05611614 69.60727855 0,06005167 68.41971926 Q.06392786 67.197!5512 0.06805085 65.9&07854~ 0,07243976 64.6~170744 0.0771~172 63.33068164 0,08208500 6]o97808254 0,0873790~ 60.59403929 0,0930!440 5~.!7877304 0.0990134] 57.73284743 0.!053c922 56.25733126 0,I1219689 54.75371715 0,!1943207 53.22373912 0,12719573 =1.66£2)253 0.13~33528 50.091~3732 0.!4&06366 AE.&9397630 0.15335~97 46.8780093~ 0.1632~551 &8,24786579 9,~757739& 43.60863559 0.18&~8140 ~I.968~3178 0.!9~91!68 40.32168592 0,20961X39 38.68802629 q.2231~0!6 37.05787706 0.23752082 35.~3627097 0.25288960 33.82686151 0.26911635 32.2~51434] 0.2865C&80 30.6676!73~ 0.30498277 29.~3065160 Q.32165247 27.62910575

R 0.34559075 0.36787944 0.99160563 0.41686202 0.44374731 0.47236655 0.50288158 0o53526~43 0.56978282 0.60653066 0,64564853 0.687289~8 0.73~61563 0,77880078 0.82902912 0,88249690 0.93941306 1.00000000 1.06449446 1.13314845 1,20623025 1.28402542 1.36683794 I.~549914] 1,54883030 1.64872127 1.75505466 I.~6824596 !.98S73747 2.11700002 2.25353A79 2.39~87529 Z.553589~6 2.71828183 2.89859504 3.08021685 3.27887377 3.4903~296 3.715~5074 3.~5507672 4.21C15726 4,&8!68907 4,770733!8 45~26345618

POT~R 26.16603494 24.74271913 28,36005901 22.01917582 20,72234306 19.47210594 18.26908999 17.11115358 15.99417753 14.91446679 13.8705q546 12.86345800 11.89583094 10.97111590 10,09278806 9,26385526 8,48658!31 7.76237167 7.09141109 6.A7268397 5.90397]26 5,38223607 4.90406752 4.46600221 4,0648!064 3.69751639 3,36148322 3o05&42114 2,77144156 P.52011664 2.29039275 2,08417177 1.90150336 1.74025500 I°5988~142 1,47493362 !o36554109 1.267814&~ 1.17920559 ].0976638~ 1.02765680 1.00015222 1,00000000 l , OOO0000O

LU, CARLSON, MALIK, TUCKER, AND NESTOR

BERKELIUM NUCLEAR CHARGE= 97o0 SHELL 11SI/2) (2SI/21 (2Pl/2| (2P3/2) (3Sl/2) IBP1/2) (3P3/2| 13D3/2| (3D5/2) (4Sl/2| 14P1/2) (4P3/2| (403/2} (4D5/2) (4F5/2) (&F7/2| (5SI/2) (5P1/~) (503/2} (5D3/2| (5D5/2) (6Sl/2} (6P1/2| (6P3/2) (5F5/2) (5F7/2| (7S1/21 (6D3/2) TOTAL

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 6 2 2 I

97

R 0,000000~1 0.C00000E5 O, OCCO006g O, O00CCOT3 0~0CCC0078 0~C¢000083 0,00000089 0,¢CCC0094 0,00~00100 0.00000~07 0,00000114 0,~000012./ 0,00000129 0.00000137 0,00000146 0,00000155 0.00000165 0,00C00176 0,000~0187 0,C00~0199 0,00000212 0,~C000226 0.e0000241 0.00000256 0.00000273 0, C0000290 0,C0000309 0. C0C~0329 0, C00C0350 0,00000373 O. C0CC0397 0.00000~22 0,00000450 0.60~00479 0.COC005~9 0.C0000542 0.00000577 0,00000614 0.00000654 0,000006~6 0,00000741 0, CE000789 0.00000840 0.~0000394 0, C00009~2 0,00001013 0.~0001078 0.00001148 0.C0001222 O. O0001301 R B,71545074 3,95507672 4.21C1572E 4.48168907 45.26345618

RACIUS= 6,896[

FERMI SURFACE THICKNESS=O.5666 FERMI

E~ERGY EIGE~ALUES R¥EEERGS ELECTRCM VOLTS ~.71664879D03 1.32197922~05 1o85899243D03 2,52921497~04 1.800946630 03 2,45024192E C4 1.43033461003 1.94601314004 4,~9461925D 02 6 , 5 2 3 2 2 3 3 3 0 03 4,51~62823002 6,14908~80003 3.651224760 02 4.96760082~ C3 3.209005300 02 4,3659479S~ S3 3.03T581500 02 4.132720760 03 1.27C600300 02 1.728689~3~ 03 1.14218745C 02 1.55398C29D C3 9, C~3769180 O1 1 , 2 3 5 8 7 4 0 5 0 03 7,02258717D O1 9 , 5 5 4 4 ~ 0 5 3 0 02 6,597783760 Ol 8.976482750 02 3,672629560 Oi 5.268828690 02 3.75572594~ 01 5.1097778[0 ~2 2o9437~9520 01 4.00505~540 C2 2,41~463080 OI 3.289037850 C2 1,82310482~ 01 2 , 4 8 0 3 8 6 7 9 0 02 1.042377640Ol 1.41818606002 9o526490260 00 1,29610758~02 4,59454388D O0 6,251014790 C1 2,995070330 00 4,074883030 01 2oC02301440O0 2,72419117~ 01 1,02e37326D 00 I o 3 9 6 4 1 1 6 2 ~ 01 8,99138089D-01 1 . 2 2 3 3 0 4 3 4 0 C1 4.572456780-01 6 . 2 2 0 9 6 7 3 4 0 00 B,270444840-01 4.449538320 00 6.43446033~04

FCT~R 0°65060034 0.69255980 0e73722528 G,7E477127 0,83538351 0.88925973 0.94661039 1,00765949 1,07264551 1.14182226 1,21545993 1,2938~608 1,37728683 1.46610797 1.56065631 1,66130094 1.76843473 ls88247580 2,00386917 2,13303847 2,27063774 2,41705341 2.57290633 2=]3880397 2.91539272 3.10336037 3,30343872 3°51640634 3.74309147 3.98437518 4,24119458 4.514~4532 4~80549025 5,11515321 5.44473318 5,79550342 6.16881702 6,56611154 6.~8891386 7.43884529 7.9~762676 8.42708430 8.96915454 9.54589040 I0.15946680 10,81218538 II,50648518 12,24493808 13.03~26404 13.8~533078 FET~R 1.16122544 I°08110737 1.C1792618 I,OCOCCOCO I.O0000OCO

RADIAL EXPECTATION VALUES (B~HR UNITSI 1/(R*R*RI I/R R R*R R#R*R*R C.O 135.19427 0.012589 2.243460-0~ 1.46587C-07 0.0 34.67951 0.05|399 3.26580U-03 1.923390-05 0.0 34.73914 0.041617 2.213670-03 1.073680-05 4.325660 04 2~,30483 0.052549 3°367750-03 2 . 2 3 2 3 2 D - 0 5 0o0 12,55866 0 . 1 3 5 3 0 4 2,112210-02 6.796030-0~ 0,0 12,49341 0°126487 1,880370-02 5.6685~D-04 ~,146037 2.481740-02 q,64211~-04 1.102190 04 9.71978 ~,97928~ ~3 9,62997 0,12539~ Io845360-02 5.989500-04 1.471~00 03 9.10171 0.131088 2,003970-02 6,950890-04 0.0 5.40295 C. 292068 9o646680-02 1,33144~-02 0o0 5.30303 0°288999 9°523250-02 1.327700-02 ~,01502D 03 4.35062 0,326553 1.211370-01 2.130650-02 5.15129D ~2 4o18Q~I 0.32~590 1.183860-01 2.147480-02 3.720100 02 3 , 9 9 4 5 5 0o331~21 Io2636~0-0! 2.4381&D-02 9.566170 01 3,75431 0.315057 1,155370-01 2.327~I0-02 8.883810 Ol 3.68425 0°320314 Io192710-0~ 2.472400-02 0.0 2 , 4 4 5 8 0 C=596746 3,983170-01 2°2!6740-01 ~o0 Z.33835 C,6~5377 4,254510-0~ 2.57176~-01 ~.620670 02 I.=97489 C,694612 5,41584~-01 4,17316~-02 0.761831 6o588~0D-02 6,~9941~-01 1,109~30 02 1,76014 7.87482~ 01 1.68673 0.788~45 7,065150-01 7,49070D-09 io299699 1,88692~ O0 5.105~80 O0 0,0 I.C3e40 0.0 0.92582 1.438023 2,324680 O0 8,022410 O0 1,195960 02 0°76815 io68~370 9°201140 O0 1.550010 Ol 1 . C 9 4 7 0 0 O1 1.19782 1,!07268 1.4~4120 O0 4 ° ~ 4 9 9 2 0 O0 9.8~1960 00 1,16546 1,13911~ 1,5776aD O0 5.26#610 O0 0.0 0,33940 3,7428~0 1,607100 Ol &.262880 02 7.223530 00 0,47448 2,790352 9o553200 00 2,02434D 02

8.75427(32~ 05

R POT~R 0,00001385 14,75315899 0,00001474 15,69692552 0,00001569 16,69996551 0 , 0 0 0 0 1 6 7 0 17o76577300 0,00001778 18,897~9955 0,00001393 20,10045047 0,00002015 21,37707783 0,00002145 22,73196957 C,00002283 2 4 , 1 6 9 3 3 3 7 9 0,00002430 25.69347683 0 , 0 0 0 0 2 5 8 7 27.30E77395 0 , ( 1 0 0 0 2 7 ~ 29.0i9_E306~ 0,00002931 30,83043292 0.00003120 32.74~48290 0,00003322 34,768~1836 0,00003536 36,904(1079 0,00003764 39.1~603837 0,00004007 41,52612816 0,00004265 44,01706083 0,00004540 46,63003001 0,00004833 49,36494674 0,00005144 52.22007741 C,00005476 55.191E0167 C,00005829 5 8 , 2 7 3 0 7 4 1 6 0.00006205 61.4~477127 0.00006606 64.72290213 0.00007032 68,05866139 0,00007485 71,43710424 0°00007968 74.82583441 C.00008982 78.183~2728 0,00009029 81.4~83~966 0.00009611 84.586836~9 ~ ,00010231 87.49312276 0.00010891 90.09149537 C,00011593 92.294C82~2 0,00012341 94,Q28~7823 0,00013137 95.26940610 0,00013984 96.05902183 0.00014886 95.~037~504 0,00015846 96.72673128 0.00016868 S6.82567209 0.00017956 96.865~2198 0°00019114 96.87648324 0,00020347 96o87546843 0.00021659 96,86~4521[ C,00023056 96,86[24383 0*00024543 96°8~187289 C,00026~26 96,84166713 0,00027811 96,83069902 0,00029604 96,8189544~ R POTtR

R POT~R 0o00031514 9 6 , 8 0 6 3 9 1 0 7 0,D0033546 96,79295599 C,00035710 9 6 , 7 7 8 5 9 1 1 7 0,00038013 96.76323433 C,00040465 9 6 , 7 4 6 8 1 9 0 3 C,00043074 96°72927450 0,0C045852 9 6 , 7 1 0 5 2 5 3 9 C,~0048810 96,6904914S 0,00051957 96,66908743 0,00055308 96°64622242 0,000~8876 96,62179991 0~0~0626.73 96,595717Z3 C,00066715 9 E , 5 6 7 8 6 5 3 4 0.00071017 96.53812840 0.0C075598 96°50638343 C.00080473 9E,47249995 C.00085663 96.4363396~ 0,00091188 96,39775573 C,CCC97069 9 6 , 3 5 6 5 9 3 0 0 0.00103330 96,31268701 0,0{109994 96.26586384 C.00117088 96.2159396~ C.0C124639 96.1627204~ 0,00132678 ~,1060012~ C.00141235 96.04556618 0.00150344 95.98118778 0.00160040 9 5 . 9 1 2 6 2 6 7 0 C.00170362 95.83963136 C°0~I@]349 95.76193759 0.0~193045 95°67926827 0.00205496 95.59133~09 C,00218749 95,49782820 0°0~232857 95.3984360X C°00247575 95,2928249C C,CC263862 g5.1806&905 C.0~280879 95.06154816 C°C~2~8995 94.93514736 0.0~318278 94.80105690 C.CC338805 94,55887203 C.~360556 9~°50817Z68 0.00393917 94.34852327 C.004G8677 94°L7947230 C.CC435035 94.0005520~ 0,00463092 93,81127785 0,00492959 g3,61114791 C,00524752 93,39964223 C°00558595 93°17622208 C°C0594622 92°94032910 0.00632972 92.59138~52 C.00673795 92.42878846 R POlaR

102

R POT*R 0.00717251 92,15191934 0,00763509 91,86013386 0,00812752 91.55276735 0°00865170 9 1 . 2 2 9 1 3 5 1 0 0,00920968 90.88853473 0.00980366 90,53024981 0°01043594 90°15355500 0.01110900 89,75772250 0,01182547 89.34202947 ~.01258814 88°90576543 0,01340001 88,44823828 Q.~1426423 ~7~96877656 q,01518420 87.46672615 0,01616349 86°94143859 0,01720595 86.30225!88 0,01831564 85.81846440 0.019~9690 85.21930852 0,02075434 84.59392994 0 . 0 2 2 0 9 2 8 8 33°94138062 0,02351775 83.26062903 0,02503451 82.55058632 0.02664910 81.8101~72 ~.02336782 81,03821672 0.03019738 80.23377170 ~°03214~95 7~.3958580] 0,03421812 78,5236~600 0.03642500 77,61627563 0°03877421 76,67315226 0,04127493 75.69364319 0.043936q3 74.67723755 0°04677062 73.62355243 0,04978707 72.53238838 0°05299806 71.40381711 0,05641614 70,2382~713 0.06005467 69,03645915 0.06392786 67°79952131 0,05805085 66.52860119 0,07243976 65,22470276 0.07711172 63.88846084 0°08208500 62°52014eT& 0.08737903 61.~I~86765 0.09301449 59.68788470 0°0990134[ 58.22486336 0°I0539922 56.73197364 0, i~219689 55.21077830 0,!1943297 53.6630~460 0o22713573 52o09056a62 0.13533528 50.&9520445 0.14406366 48.879!&780 0.15335497 ~7.24532360 R POT*R

R POT*R 0.16324551 45.59789741 0.17377394 43.94216476 0°18498140 42.28366746 0 ° 1 9 6 9 1 1 6 8 40°62695288 0 ° 2 0 9 6 1 1 3 9 38.97476328 0,22313016 37.32895622 0,23752082 35.69189932 0 . 2 5 2 8 3 9 6 0 34°06772600 0,26914635 32.46227263 0.28650480 30°88202934 0.30498277 29.33301700 0.32~6~247 27.81951388 0,34559075 26.34400876 0.~678794~ 24,90750906 0.39160563 23,51076037 0.41686202 22.15541469 0,44374731 20.34398768 0 . 4 7 2 3 6 6 5 5 19o57887246 0 ° 5 0 2 8 3 1 5 8 ~8.36002458 0,53526143 17.18463690 0 . 5 6 9 7 8 2 8 2 ~6°04858688 0.60653066 14.94887206 0.64564853 13.88511955 0.68728928 12,85920757 0.73161563 II.37464313 0.77880078 10.93528~91 0.82902912 10.04483667 0 . 8 8 2 4 9 6 9 0 ~°20632783 0,9394|~06 8,42187996 1 , 0 0 0 0 0 0 0 0 7.69250811 I°0644944~ 7,01832061 1.133148~5 6°39762418 1 . 2 0 6 2 3 0 2 6 ~,82802449 ~,28402542 5.30631990 1,36683794 4°82902600 1.45499141 4°39262971 1o54883030 3.99382956 ~.64872127 3.62955352 1.75505466 ~,29704967 1.86824596 2.99392771 ~.988737&7 ~°71822286 2.I!700002 2.46843818 2,25353479 2°24346714 2,39887S2q 2.04240747 2,55958946 1,86426054 2.71828183 1.70759193 2,8935950& ~,57036624 3.08021685 ].44995631 3.27B87377 ~.34346923 3.490~4296 1,2480400~ R POT*R

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

CAEIF£8~[~M NUCLEAR CHARGE= 98,C SHELL (181/23 (281/2) (2P1/2) (288/2! (381/2) {3P1/21 (3P3/2} (3D3/2) {3D5/2) |481/21 (4PI/21 (4P3/2) (4D3/2) (~.D5/2) (~F5/2} (4F7/23 15S1/2} (5P1/2} {5P3/2) (50 3 / 2 ) (5D5/2| (681/2| (6P1/2) (6P3/2| (5F~/2} (5F7/21 (781/2| 10TAL

{ 2 2 2 2 2 4 4 6 2 2 4 6 6 8 2 2 4 4 6 2 2 4 b 4 2 ~8

R~CIUS= 6,9347 FERMI SURFACE THICKNESS=OoS56e FERM3

EhERGY EICE~VALUES 8~C~ERGS ELECTRON VOLTS 9,~674~558~ 03 1 , 3 5 6 1 0 ( 3 2 C 05 I,914~]760~ C3 2.604486520 04 I.855334070 03 2.52423~668 0~ i,484730160 03 1,99~80~330 C4 4°948645500 02 6,732780670 C3 4.668548200 02 6,351698800 C3 3,]50950050 02 5,103280070 03 8 , 3 0 1 ~ 9 3 6 ~ 02 4.493680090 03 3.121595110 02 4.247023790 03 1.314562200 02 |,78904552~ 03 i°18366626~ 02 1.61041~468 03 9,35447706~ 01 1 . 2 7 2 7 0 4 6 7 0 03 7°251061530 Ol 9.86528648~ 02 6,802378670 Ol ~.254840250 02 4°020789380 Ol 5°47040457~ C2 8°~9647194~ 01 5.~01266970 02 3.025635010 91 4,11646720~ 02 2,48393724~ 01 3,379471140 02 1.8~787~640 O~ 2,514083450 02 I°045~6274~ 01 I°422927680 02 8,5~4035450 00 1.2930~2~4~ 02 4.475C62540 O0 6,088456830 Cl 2.~51078370 O0 3,87897~93~ C! 1.8W1596780 00 2,505547880 01 7o7~288883~-01 1,053&~325~ CI 6,415003288-01 8o729028~0~ CO 4.20788810~-01 5,7250~405~ C0 6,60~671050

04

R FCI~R O. C0000129 1.384353~ 0,00000137 1,47363060 0. CCCCC146 1.56866415 0, C0000153 1.66982529 0,00000165 1,7775~B82 0,00000176 ~,89213530 0, C0~00187 2.01415175 0. C C ~ 0 1 ~ 9 2,~4W09432 0.~0000212 2.28228968 0,00000226 2o~2945&09 0,00000241 2.5861~007 0.00000256 2,75285951 O, CCCC~2?3 2~93039505 C,CCCCO2SO 3,I1928803 0°00~00309 3,3203940~ 0oC0~CC329 3,93445567 0. C£~C0350 3,76230549 0. CCC00373 4.00482912 0,000003~7 4.262S6855 0,~0000422 4.53772565 0.00000450 4,83016578 0.000C0%79 5*14142172 O, OC{O05Cg 5,47269770 0.00000542 5,82527373 0.00000577 6,2CC51003 0.6000~6!4 6,5~985182 0. CCC00654 7o0248341~ 0°CCCC069~ 7,47708601 0.00000741 7.9583~045 0,00000788 8,47043066 0, C0000840 go01530478 0, GCC008~4 g.5~502705 O°COCCOg52 10o21178453 0°0000101~ 10,86788285 0,00001078 11,56580193 O. COCOll4a 12o30810157 0. C0001222 13.C~752671 ~°C0001301 13°936~6228 0°000013E5 14.82044742 0.00001474 15°77817887 0,0000158~ 16.78651322 0.00001670 17.857~6766 0.00001778 18.99621878 0,06001893 20°2080~901 0.600020~5 21.48858~87 0.000021~5 22.85081133 0,00002283 24,2~600640 0.00002430 28°82851960 0.000025~7 27,W~27~806 0,00002754 2~,17320380

8.99265576D

R 0.00002931 C.00003120 C.00003322 0,00003536 0,00003764 0,00004007 0,00004265 C,00004540 0,00004833 C,00005144 0.00005476 ~,00005829 C.00096205 0,00006606 C.00007032 0.00007~85 0,90007968 0,00008~82 0,00009029 0,00009611 0,00010231 0,00010891 0o000!1593 C,000123~I ~,00013137 0o0001398& 0.000~4886 0,00015846 0,900168~8 0,00017958 0°00019114 0,90020347 C,00021659 0,0002~056 0,00024547 0,00026326 C,0002781! 0o0002960~ C,00031814 0.00033546 C,000~5710 0,00038018 0.000#0465 C,00043074 C.00045852 0,00048810 0,00051957 0,00055398 0,00058876 C,00062673

RACIAL EXPECTATION VALUES (80HRUNITS) I/(R~R*R) 1/R R R*R R*R*R*R C°O 137,91751 0.012~87 2.17588~-04 1.38462~-07 C°0 35,47132 0,051~40 8 . 1 6 ~ 5 0 - 0 3 3,80613~-05 C°~ 35,5461Z 0,0&0855 2.13686~-03 1.0~4210-09 4o~932~t O~ 24,59837 0,05~934 3.289840-03 2,~$008~-08 0,C 12.82541 G.133152 Z,046290-02 6.382380-04 C,0 12,76326 Co124386 1,819~20-02 5*3~1230-04 1 , ] 5 0 1 5 0 04 9.85133 0.144186 2.&19610-02 q,166070-O& 2,C87530 03 9.7~164 0.123730 ~,796770-02 5°67825~-0& I°526~70 O~ 9,Zi~34 0.~29474 ~.954750-0~ 6,610970-04 C°O 5.51754 C.287180 9.32787U-02 1.24460~-02 0.0 5*41813 C.28~96] 9,~9862~-02 !o237~60-02 3,~6369~ 03 4.&1880 G.321821 1.176550-01 2.008830-92 ~°4227~D 02 4,24867 0.3155&[ I°146820-01 2,013~40-02 2.887~70 02 4.056~5 0,32~&~9 1.225510-91 2.290~20-02 1.005 ~1C 0 2 3. 61033 0,309439 !.113600-01 2 . 1 5 8 3 4 C - 0 2 9°3|9410 O] 3.74670 C,~]469~ 1.180200-01 2.29173~-02 0,0 Z.5OZhO 0.585349 3.83~160-01 2.053030-01 C,O Z,39470 C°60~016 4.086~4~-01 2,~72720-0~ 8°08|~80 02 2.GIC8G 0.68~082 8.288930-01 3.907880-01 1,17818802 1.79448 0,748164 6.357320-01 6.06525~-01 8°282850 CI 1.71719 G.775695 6.88404~-01 7.02773~-0~ ~.0 io04700 !,286634 !.850970 O0 &,942650 00 0.0 0,$3104 Io429467 2.301[00 O0 7.q~0550 00 ]oI04620 02 0,762~7 1.895319 3.2~7570 O0 !.819700 Ol 1,132700 CI 1.20662 1.108787 Io50887~ O0 5,072960 O0 3,033730 C: 1.16051 i,~47313 1,628~&C 00 6.[8025~ 00 0,0 0,3Z571 3,918056 ],76684~ 91 5.2~0290 02

C5

POT*R 30,99426193 32,~2030230 ~4o995~2~5 37.10386920 ~9.~5892~0 ~1,75360778 ~4.28020428 46,8~025617 49.64353008 5~,518~2~23 55,51158~50 58,6~644914 81.82360~I 65,]19~I~S0 68,48865532 71.80738923 75o32268105 78.72059872 8Z,08971001 85,21677548 88,17612941 90°881554A7 93t08354~79 ~4.8888~634 96.17848~06 97°00726682 ~7.477~87~0 ~7,73379988 ~7.82028~28 97°881~1685 97,8789~426 97,87~]9111 97,86716801 07.8~883947 97,8~92c~7~ 97°~886055 ~7,~2772102 97.81574827 ~7,80293934 97,7~024044 97,77450233 97,758831~5 87o742!899~ ~7,72429~7 97.70~17191 ~7°68473660 07.6~2502~I 97,£~9877~5 97,61486889 97.58@08~5

R POT*R 0.00066715 97°55964148 0.0C071017 97,52930459 C,00075598 97,~96~I~26 C.04080473 97,~6235Z65 0,CCC85663 97.~25W639] C,000~I188 97.38bi0385 C.0{C~7069 97,544114~5 C,0010~330 97.29932859 0.00109994 97.25156933 £.0CI]7088 97.20065007 0°001246~9 97.14637358 C.~C132678 97°08853~89 ~,0014~235 97.02600588 G.0~I~034~ §e°96126457 0.00160040 ~6,8913654~ C,00170362 58.616~585] C,0~1813~9 96.73776096 ~,00!99045 98.65350720 C,CC205~6 96,56389830 C,002187~9 ~6.46862678 0,002~2857 96.36737140 0°00247675 96.Z5~79682 C.00263862 $6.14555351 Co00280879 96.02427742 0.C02~8995 95.89558988 C°00~1827% $5.7590973~ C,C~838805 ~5.61439[06 C,CC360~5~ 95,46104710 C,003~817 95.2986257~ C.CC~08677 95,i2667!28 CoC£435095 ~,94471~55 C.0046~082 ~w,752257~ c C.CC4~2~59 94°5488~20~ C,008~752 94,3338299£ C°CC558595 94,10676800 C,CC5~4622 93,86708090 0,006~297Z 93.61~17400 C,0(67~7~5 95,3474408~ C,C0717251 93,0662530~ C.00763509 92.76996026 0.00812752 02°~5789082 C.008~5170 92°12938325 C.CC920968 91,7836~88~ C,00080366 91,42002579 C.C]C~594 9!,03778~2~ 0°01130900 90,6361834~ C.01!~2547 90.21440863 C,012~8814 80.77261842 C.01~40001 89.308C&09~ COC1426425 88.8219195&

103

R POT*R 0,01518420 88,31296783 ~.01616349 87.7805357~ 0,01720595 87.22394&01 0.0~831~6~ 86,64246615 0,019&9699 86.03530368 0,02075434 85.40156848 0.02209288 84.74027979 0.0235~775 8&.05037883 0.02503451 8~.33075785 0°02664910 82.58029955 0.02836782 83,79791498 0,03019738 80,08257747 Qo03214&05 80.33534115 0.0~423812 70.249~5093 ~.03642500 78.32983822 0,03877A21 77.37~11672 0.04127493 76.98158174 0.0~393697 75.~5172479 0,04677062 7~,28417658 0.04078707 73.]v8~678~ C.082~o806 72.03561887 0,056&]~14 70°85519651 0.06008467 69,63832~6l m,06302786 68.~860~606 q.06~05085 67.09961120 0.072~3976 65°77077054 0.0771~17~ 6~,~2708078 0,9P208500 ~3°0417266~ 0.08737903 61.62379096 ~.~9~l&~Q 60.~7860361 C,09903341 58.6919Z683 0,Z0539922 57.180021~] 0.112106~9 55,67~5096~ 0.I!o43207 84,~7216419 0.~27!~873 52,47881776 0°[35~28 50.86~3606 ° ~,14&06366 49.228142~9 0,~5~35497 47.57~36037 0,~6~2~551 L5.907~7305 ~.~7~773O~ &&.23202!47 0.!8498~40 &2,~5607243 0.~969!168 AO.P@~06507 0.2096~129 ~o.210~]&89 C,22~I7916 77.84572168 0.2~7520~2 35.89003008 ~,2~28~6e ~4.2478~955 0,26@I&655 3~.625~0515 ~,2865~0 5~.02846382 0.30498277 29,&6~21715 Q.32~65247 27,9~311377

R 0.2#559075 0.96787944 0.39160563 0.41686202 0.~4374751 0,&7236655 0.50283158 0.53526143 0,56978282 0,60653066 0.64564@53 0,68728928 0.7~]61563 0.77880078 0.82902912 0.88249690 0,93941306 !,COO00000 1,06449446 I.I~3148~5 [,20623025 1.28&02542 [.9668379& 1.45499141 1,54883030 1.64872~27 !.75505466 I,~6824596 [.98873747 2.~]700002 2.Z5353479 2.~9887529 2,55358946 Z,7]82~18~ Z,8935959~ 3.08n2~68~ 3.27~7377 3.&90342~6 3.7154507~ 3.05507672 &.~I01572~ &,&816~ 07 45,263456~

POT*R 26.44007182 24.9848]389 23.56815441 22.19208416 2C.85932717 t9,57200T00 18,329~3069 !7.12834864 15.96494146 14,83714309 13,7&579056 12.69387310 13.68576687 10.72595095 9,81846914 8,96650823 8.17212422 7.43623195 6.75839809 6.13702621 5.56051054 5,05258986 4,58269240 4.Z5612192 3.76924289 9.41851260 3.10058379 2.81230078 2.55131562 2.31522001 2.:0260~&7 1,9!240297 [.74386569 1,59610362 1,4677648& [.3~679~74 1.260~602& !.17616065 1.10088725 ~.03437743 1,001657i& 1,0CCOOeO0 1.00000090

LU, CARLSON, MALIK, TUCKER, AND NESTOR

EINSTEINIuM NUCLEAR CHARGE= 99.0

SHELL (181/2) (281/2) (2P1/2) (2P3/2) (381/2l (3P1/2l (3P3/2| (303/2l (305/21 (#SI/2I (4Pl/2) (4P3/2l (4D3/21 (#D5/2) (#F5/21 (4F7/2| (581/2! (5Pl/2| (5P3/2| (503/2) (5D5/2| (681/21 (6P1/21 (6P3/2) (5F5/2| (5F7/2) (781/2| TOTAL

~ 2 2 2 4 2 2 # # 6 2 2 4 4 6 6 8 2 2 # 4

6 2 2 # 6 5 2 99

R 0.00000129 0.00000137 0,000001#6 0.00000155 0.00000165 0.00000176 0.00000187 0.00000199 0.00000212 0.00000226 0.000002#1 0.00000256 0.00000273 0.00000290 0.00000309 0.00000329 0.00000350 0.00000373 0.00000397 0.00000#22 0.00000#80 0.00000#79 0.00000509 0.000005#2 0.00000577 0.0000061# 0.0000065# 0.00000696 0.000007#1 0.00000?89 0.000008#0 0.0000089# 0.00000952 0.00001~13 0.00001078 0.000011#8 0.00001222 0.00001301 0.00001385 0,00001#7# 0.00001569 0.00001~?0 0.00001778 0.00001893 0.00002015 0000002145 0.00002283 0.00002#30 0.00002587 0.0000275#

RADIUS= 6.963# FERMI

SURFACE THICKNESS=O.5666 FERHI

ENERGY EIGENVALUES RYDEERGS ELECTRON VOLTS 1.02239307D O# 1.3909964#0 05 1.971#62220 03 2.682233500 0# 1.911543930 03 2.600712870 O# 1.#99962110 03 2.0#07#3#50 O# 5.110955640 02 6.953608#80 03 6.82571600D 02 6.565531390 03 3.856430150 02 5*246788910 03 3.399511?00 02 #.62513?650 03 3.2109935#0 02 4.368653040 03 1.36#78812D 02 1.856835180 03 1.230579620 02 1.676240#90 03 9*67171735D 01 1.315866160 03 7.525776000 01 1.02390z~00 03 ?.08229732D 01 9.59#862070 02 4.21#31173D01 5.7336975#D 02 #.082260220 01 5.55#037500 02 3.15172879D 01 #.288021580 02 2.59#20#42D 01 3.529492950 02 1.913059000 01 2.60277#160 02 1*088389650 01 1.#80786760 02 9.864?3#830 O0 1*342126770 02 #.62199916D O0 6.288368510 01 2*9#3287930 O0 #*00z~31530 01 1.868#181#D O0 2.5420389#D 01 8.3#2129320-01 1.13#971720 01 6.886097190-01 9.3687#1810 O0 4.25#99955D-01 5.78905#54D 00 6.7883#9~J~D O#

POTSR 1.39317208 1.#8301778 1.57865877 1.680662#0 1.78883207 1.90418876 2.02698261 2.1576927# 2.29682903 2.~.493#10 2.602585#3 2.?7039750 2.9#902#23 3.23916137 3.3615#922 3.55697539 3.?8627779 4.03034771 4.29013321 #.5666~259 #.86094808 5. I7418976 5.50757964 5.862#0602 6.24003795 6.6#193003 7.06962729 7.52#7?060 8. 0091009# 8.52##6695 9.07282856 9.~5626376 10.27697#2# 10.93729123 11.65968131 12.38675203 13.I812572# 1#.02610207 1#.9243472~ 15.879212#3 16.89407887 17.972#8997 19.118150#0 20.33#92260 21.62682019 2209979975# 2#.45273#53 25.995#1520 27. 630#9909 2%362#8336

RADIAL EXPECTATION VALUES (BOHR UNITS) I/R R R*R ~*R*R*R 0.0 1#0.71792 0.012189 2.I10270-0# 1.307950-07 0,0 36.28851 0.050193 3.060570-03 1.696070*05 0.0 36.38072 0.04010# 2.062490-03 9.39150D-06 #.66598D O# 26.89285 0.051333 3.21#470-03 2.035160-05 0,0 13.09938 0.131039 1.982580-02 5.99502D-0# 0,0 13.04077 0.122323 1.760370-02 #.977270-0# 1.199860 O# 9.98346 0.1#2376 2.359640-02 8.718170-0# 2.I58970 03 9.893?# 0.12210# 1.749980-02 5.386500-0# 1.583100 03 9.32692 0.127901 1.907350-02 6.291751>'0# 0.0 5.63#48 0.28239? 9.020800-02 1.163880-02 0.0 5.53610 0.279035 8.880980-02 1*154230-02 3.31868D 03 4.#8741 0.317210 1.1#3130"01 1.895350-02 5.706280 02 4.31898 0.310636 1.~11#20"01 1.88931D-02 4.06026D 02 #.11888 0.321622 1.18908~--01 2.15#560-02 h05530D 02 3.88#41 0.306016 1.07#050-01 1.998760-02 9.76908D O1 3.8091# 0.309267 1.109930-01 2.127170-02 0.0 2.56097 0.574087 3.687470-01 1.899210-01 0.0 2.4533# 0.59074~ 3.922110-01 2.18488D-01 8.520220 02 2.04907 0.671260 5.059590-01 3.643570-01 1.255450 02 1.83288 0.73331# 6.107770-01 5.39#600-01 8.75304D 01 1.75211 0.760861 6.575470-01 6.502320"01 0.0 1.06955 1.261721 1.780230 00 #.575120 O0 0.0 0.95165 1.#00700 2.209920 O0 7.331900 O0 1*2#016D 02 0.7733# 1.671356 3.157810 O0 1.53523D 01 h22863D 01 1.24#64 1.07#113 lo#13300 O0 4.#07710 O0 1.09727D 01 1.2058# 1.I11755 1.526010 O0 5.371290 O0 0.0 0.32788 3.868027 1.725#60 01 5.00861D 02

I/(R*R*R)

9.235?53060 05

R 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0.00004007 0*00006265 0.0000#5#0 0.00004833 0.000051## 0.00005#?6 0.00005829 0.00006205 0.00006806 0.00007032 0.00007#85 0.00007968 0.00008#82 0.00009029 0.00009611 0.00010231 0*00010891 0.00011593 0.000123#1 0.00013137 0o0001398# 0.0001#886 0*000158#6 0.00016868 0.00017956 0.0001911# 0.000203#? 0.00021659 0.00023056 0.0002#5#3 0.00026126 0.00027811 0.00029604 0.0003151# 0.000335#6 0.00035710 0.00038013 0.000#0#65 0.000#307# 0.000#5852 0.000#8810 0.0005195? 0.00055508 0.00058876 0.00062673

POT*R 3hi9585365 33.13502119 35.I8#2#299 37.3#752149 39.628#7907 #2.0302020# ##.5550#?#9 #7.20##0521 #% 978#0#95 52.87555780 55. 89231799 59.0225#899 62.25687517 65.58189?72 68.97925186 72.#2#48#02 75. 88573601 79.32225007 82.682777#8 85.90#13978 88.91057707 %.61535087 93.92760050 98.769113#I 97.10333075 9?.96#31022 98.#5#81871 98.70283873 98.81#719#1 98.85863801 98. 871#7082 98.87096#02 98.86#90956 98.856#¢970 98.8#67378# 98.83614358 98.82#75136 98.8125#910 98.799#932# 98.78552897 98.77059585 98.75#62902 98.7375593# 98.71931317 98.69981212 98067897278 98.656706#3 98.63291870 98. 60750931 98.58037170

R 0.00066715 0100071017 0.00075598 0.00080473 0.00085663 0.00091188 0.00097069 0.00103330 0.0010999# 0.00117088 0.0012#639 0.00132678 0.001#1235 0.00150344 0.00160040 0.00170362 0.001813#9 0.001930#5 0.00205#96 0.002187#9 0,00232857 0.002#7875 0.00263862 0.00280879 0.00298995 0.00318278 0.00338805 0.00360656 0.00383917 0.00#08677 0.00435035 0,00463092 0.00#92959 0.0052#752 0.00558595 0.0059#622 0.00632972 0.00673795 0.00717251 0,00763509 0.00812752 0.00865170 0*00920968 0.00980366 0.0104359# 0.01~10900 0.011825#7 0.0125881# 0.013#0001 0.01426#23

POT*R 98.55139268 98.52045211 98.48742251 98.#5216870 98.#145#7#0 98.37#40685 98.331586#1 98.28591617 98.23?21653 98.18529?80 98.12995981 98.070991#9 98.00817052 97.96126290 97.8700226# 9?.79#19136 97.713#9799 97.627658#5 9?.53637536 97.43933775 97.3362208# 97.226685?9 97.11037950 96.98693#35 96.85596806 96.717083#3 96.56986809 96.#138942# 96.2#87183# 96.07388065 95.88890#82 95.69329728 95.#865#660 95.26812269 95.037#7602 9#.79403675 9#.53721391 9#.26639#?5 93.9809##36 93.68020580 93.36350086 93.03013181 92.67938#35 92.31053182 91.9228#095 91.5155785# 91.08801893 90.639#50#1 90.16917959 89.6?653065

104

R 0*01518#20 0.016163#9 0.01720595 0*0183156# 0.019#9690 0.02075#36 0*02209288 0.02351775 0002503451 0.02666910 0.02836?82 0.09019738 0.0321z~.95 0.03#~181Z 0.036#2500 0.03877#21 0.04127#93 0.0#393693 0.04677062 0.0#978707 0.05299806 0.056#161# 0.06005#67 0.06392786 0.06805085 0.0?243976 0.07711172 0.08208500 0.08737903 0.09301#49 0.09901361 0.10539922 0.[1219689 0.11943297 0.12713573 0.13533528 0.16406366 0.I5335497 0.1632#551 0.1737739# 0.18#981#0 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.2691#635 0.28650#80 0*30#98277 0.32#652#7

PDT*R 89.1608382# 88.621#3188 88.05761366 8?.#6863168 86.85365660 86.21176730 85.54195320 84.8#313086 8#.I1#177#3 83.3539695# 82.56141962 81.73850702 80.87529295 79,q7992770 79.0#86##96 78.0807582# 77.07566362 76.032859#3 74.95199628 73.8329#236 72.67587265 71.48131511 70.2501#288 68.983#3321 67.68223761 66.34733828 6#.97912303 63.57770756 62.1#318613 60.67595955 59.17690075 5?.6#735909 56.08900503 5#.50362372 52.89306#57 51.2592919# #9.6048387# #7.93318902 46.24907893 ##.55803435 #2.86518512 #1.17425771 39.~87#!965 37.80670#60 36.13528958 3#.#7815375 32.84152#61 31.23155743 29.65333#92 28.10992968

R 0.34859075 0.3678794.4 0.39160563 0*#1686202 0.z~374731 0.47236655 0.30283158 0.535261#3 0.36978282 0.60653066 Ou6456~853 0.68728928 0.73161563 0.77880078 0.82902912 0.882#9690 0.939#1306 1.00000000 1.06~#9##6 1.1331#8#5 1.20623028 1.28~25#2 1.3668379# 1.#5#991#1 1.5#883030 1.6#872127 1.75503466 1.86824596 1.98873747 2*11700002 2.25353479 2.39887529 2.553889#6 2.71828183 2.8935959# 3.08021685 3.27887377 3.#903#296 3.715#507# 3.95507672 4.21015726 #.#8168907 #5.26345618

POT*R 26.60280180 25.13258#39 23.700261#3 22.30832152 20.95960308 19.65575680 18.39535887 17.I7#83268 15.9908#339 1#.84235330 13.73129#53 !2.66156385 11.638079#2 10,66562#18 9.74827#71 8.88910627 ~08991112 7.35125071 6.67233079 6.051212#6 5.#850#639 #.97037875 #.503#9387 ~0803#875 3.697752#2 3.351#1038 3.03803959 2.75##9182 2.#9807087 2.26666328 2.05873282 1.87322852 1.70930369 1.56594076 1.##160507 h~3#090#8 1.2#067574 1.15847617 1.08#85569 1.02331009 h00006992 1,00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

FE~MILM ~UCLE~R CHARGE=100.O

SHELL (IS1/21 (2S1/2) (2PI/2) (2P3/2) 13SI/2) (3PI/21 (3P3/2) (3D3/2) (305/2) (4S~/2) (4PI/2) {4P3/2) (4D3/2 | (=,D5/2 } (Z~F5/2) {4F7/2) (5SI/21 (5P1/2) (5P3/2) (5D3/2) (5D5/2) (6SI/21 (6P1/21 {6P3/2) 15F5/2) (5F7/2) (7Sl/2) (6D3/2)

C 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 @ 2 2 4 4 6 2 2 4 6 5 2 I

TOTAL 100

R 0.00000129 O. CCCOOI37 0.00C60146 0,00000155 O. OGOCCIE5 C,(0000~76 0. ECC00187 0, CCCt0199 0, C0000212 0.•C000226 0,00000241 0=C000~2 56 0.00000273 0,00000290 O,~OOCC~C9 0,~0C00329 0,00000350 0,00000373 0,6C000397 0,0000~422 0, C060~450 0,0~000479 O, OOCOCSCq 0, C0000942 0°00000577 0.00000614 0o00000~54 0oC000C~9@ 0.00000741 0°0000C789 0. C6000840 0oCC0~0894 O,CÙ~CCg52 0°0C001013 0,00001078 0,0£CCI148 0,00001222 0°{0001301 0.00001385 0°00001474 0°00001569 0.00001670 0. CCCC1778 0, CCCC18~3 C. CCC02015 0°fC~021~5 0, C~COZ283 0°(00C2430 0. CCC02587 0. COC027~4

RACIUS= 6,99~9 F~RMI SURFACE THICKNESS=O,~6b FERMI

E~ERGY E|GEMVALUES RYCEEBGS ELECTRC~ VOLTS 1.0486!3500 C4 1,426670120 ~5 2,030515800 03 2,762577660 r4 I . ~ 6 4 6 7 6 8 ~ 03 ~.679804400 C4 Io~3607408S 03 2,089874870 C4 5,282164810 02 7.18654270~ 03 4o491T6931~ 02 6,791451990 O3 3.~6810552C 02 5,398726910 03 2,50372300t 02 4,766920260 03 3,30EI~2400 02 4,4981~034£ 03 1,4205~5579 02 1.932T~2990 03 I°283453040 02 I°T4617E370 03 I°C~3~8074S 02 1,36594591~ 02 7,9510914~0 01 1.0691645~0 03 7,3515~486E 01 1,000~99730 02 4.457262850 Ol 6.06423992~ 02 4,317072530 Ol 5 . 8 7 3 5 C ~ S C 02 3,3Z6839360 Ol 4,5262E476~ 02 2,75306276~ Ol ~.7~5£2~&TD 02 2,02289296C Ol ~,75220~5TC 02 I°17~21980~ Ol I,59756127E 02 IOC64895990 01 ]°44880929E 02 5oC71489860 00 @,8994)410t OI 3,30570~7~0 O0 4o497~172T~ 01 2o1060150~E O0 ~.8652~664~ Ol ~.25050056E 00 1,701343520 01 IoC835325~0 O0 1o47417E520 f~ 4o9025838T~-0[ 6o53405~&4E 00 3,1~550716E-01 4.225135660 CO 6.97056103~ 04

FET~R 1.401S6467 I,49237745 1.5E862009 1,69106832 1,80012204 1,91620689 2,03977587 2.17131113 2,31132576 2,460365@4 2.6190~2~8 ~.YS7~S~O~ 2,96763~67 3,15897644 2,36~64238 ~,57942909 9.81017~79 4.0557914Y 4,3172182~ 4,5~547472 4.8~164009 5.2~686168 5o5W235925 5o8~942937 6°2794~988 6,68388474 7o11428898 7°572313@9 8°05~71237 8°57834452 9°130183~3 go71732348 10.341~7226 11.006~8547 11°T1334326 12°46517088 13,26474104 14°L1497901 15.01846695 15°97494756 17*0013264~ 18o08667527 I§°239T2060 20.46436079 21°7E463947 23,14474525 24°6C899472 26,16181~28 ~7o8~769672 29,55119359

0.482657&00

R 0.00002931 C.00003120 0.00003322 0.00003536 0,00009764 0,00004007 C,00004265 C.00004540 0,00004833 0m00005144 0°00005476 0.0000582 c 0°00006205 0,00096606 0.00007022 0,00007485 0,00007968 C,~000648~ C,00009029 0.00009611 ~o00010231 0,00010891 C.00011593 0o000Z2341 0°00013137 0,0001399& 0,00014886 0°000[5846 0°00016868 0°00017956 C,O001911& C°00020347 0°00021659 0,0002305b 0,C0024542 0,00026126 C,00027811 0°00029604 0,0003151~ 0,0002354~ 0°0003571~ E,OGC380!3 0,000~046~ O,OQQ4~07 A 0.Q0045852 C°000&8810 C.00051957 C,00055308 0,0LC58876 0°00052673

RAOIAL EXPECTATION VALUES (~CHRUNITS) II(R*R*R) I/R R R~R R~R*R~R C°O 143°54755 0,011992 2 . 0 ~ 6 5 7 D - 9 4 1.23559~-07 Co0 37.13188 0.0&9360 2.96274~-03 1,5027~D-05 C°O ~7.Z4449 0.029363 1.900&7~-~] S.T8205t-C6 4°844[20 C4 25.19827 0.0507~3 3,!&~52D-03 1.9L&52~-05 C°Q 13.3805Z 0 . ~ 2 ~ 6 3 [,920980-02 5.63~9~D-0& 0.0 13.3Z615 6.~202C6 !,70339~-92 C.66L76~--04 i°2~12~8 Q~ 10°ii911 C.140607 2.3~]7~0-~2 8,296300-04 2,25~660 O~ I0.C26Z7 C.)205!6 ~,704~C~-02 5.~]262~-0& ~,T&C~2U O~ 9,W39~4 0.126365 1.861~5~-~2 5.99351U-~4 C,0 5°75~0 0.277711 8.T2535J-O~ ~ . ~ 8 7 0 ~ - 0 2 C,O 5°656~7 6.27&210 8.57812t-02 I.~7671t-02 3,47979~ 03 4.55630 Q.312716 I.I]!~20-01 [.789&60-02 6.00~72~ C2 4°3~857 0,305~66 ~,077~30-0[ ~.77432t-02 4,23844t 02 4.19123 0.2~69R4 ~.[5421S-01 2.~2809[-02 I.IC7200 92 3.4~954 0.29877~ 1.0~655~-01 !.95599~-02 I.02~200 02 3.8715b C.30~028 1.07177t-01 1,977]0~-02 0.0 2.62140 0,~629&a 3.5a5~0~-01 1.75~68tl0[ 0.0 2.51420 0.578553 3 . 7 6 1 ~ I t - 0 1 Z . O O T @ 4 t - 0 1 9,027E40 02 2.08942 C.659~75 4.878590-0! 3.382Tit-O] 1.34228E 02 1.87521 Co7!7&64 5.8~4!90-0~ 5.10492~-0] ~o289380 O! 1,79141 0 ° T ~ 6 8 2 6o29578~-01 5 , 9 ~ I ~ t - 0 ~ Co0 1.1846~ io225715 I067891~ O~ 4.0~E78~ O0 C,O 0o9995~ 1,352~32 2 . 0 5 8 ° ~ O0 6.31~790 O0 Io374480 02 0.80247 Io£12463 2 . 9 7 7 0 T 0 0 ~ ~,3%3~6t n] 1.385360 Ol 1,30937 1.012192 1,23632~ O0 3o~08590 O0 ~o24!948 01 IoZ7191 Io~42852 ~o338~2~ O0 3 , 6 2 2 7 S t O0 C.0 0°35417 3o587013 Io&78160 01 2o6336]~ 02 7.81512~ 00 C.48298 2,766~%q q.539~40 00 2*~2~690 02

C5

POT*R 31.39683E36 33,3~9088E4 35°41226475 2T,590~2779 39,@E726660 42,30593929 44,84888095 ~7.51756619 ~0,31221725 53.~2~44623 56,271817~4 59,427~170~ 62,6E8700~| 6&,•42]1608 69,47115706 72,9z97~I~4 76.~679409 79.921~3E30 83.22348808 8&,59995807 99,6~220542 92,~6310~2 94.758~2628 ~.E48S9281 98°02609866 98.9199614q ~9o42177393 99o691~I!~q 99°80900619 9g,8~530E61 99.86901719 C9o~6874177 99°8E2£5995 99°~9407~08 99°8~4187~9 ~9.83339727 99.S2179[64 99.BC935900 ~9,7S605520 ~9°78~P2439 99o76660~4 ~g.75033071 °9°7~q~Ii~ 99,7]&33~2~ 99,644~51~i 99,~72205£3 99°~50504~5 E ,TZT~51~9 99.6(0~&442 99,57267~0

R 0.~00E6715 0,00071017 C.00075598 0,CC~E0473 C.00085663 0,q¢091188 C.CCC~7069 Co~CIC3330 C°CC10999W 0,00117088 O,00124639 0,001~2678 C.00143235 C,CC15034~ C.00160040 0.00170362 0,00!@1349 0,00193045 C,002~5496 C,002|8749 0,00232857 0°00247875 C°00262862 ~.00280879 0.CC2q8995 0,00238278 C°0C?28805 C°~0360656 0,002~2917 C.0C4C8677 ~.0C&~5035 Co00&62042 C°00442959 C,005~4752 0°00558595 C,0C59~6Z~ 0,00632972 C,00677745 0,CC717251 CoCC76~09 0°CC912752 O,CC~eSI70 C,0092~968 ~.CCSP0366 C°0]C~3544 C,C]110900 C°0!I~25q7 C,0325~81~ C,03240001 0.CI~6423

POT~R

99.54312766 99,51158041 99.47790344 94,44195923 ~.40360210 99o3~267776 4§,31902299 99.272465[7 99°22282192 g~.16990069 99°i134~837 ~9.C534~090 98,98938285 48.92120711 9~,8~862~4~ 98.7713733@ 98.68917g L~ 98°60175529 96.50880~22 96,4099~9~5 ~8,30~02622 99°193537~B 9~,07517691 97.9~95718& 97,81653900 97,6750768~ 9T,5253695~ 97,3~679569 97°1988791~ 97°02118337 96,6332Z)07 96,634~9~a8 96°WZ44PATz 9b°20266006 95.4b8464~7 95.7Z157?95 45.4~06&O6& 45,18579626 9~,8961497~ 9~,59103797 94.~647766 c 93.~3166Z55 ~3°57597630 ~3.2014877z 42.~06~967 92.3961~70 91.96285~90 91°50834T67 91,031432~q 90.53243~0P

105

R

0.01518420 0.¢16163a9 0,017205~5 0.01823564 0.01949690 0o0207543& 0.0220~2~8 0.~35377~ 0.02~03a51 0,0~6640~0 0,02~36782 0.0~0197~ 0°03214495 0.034218]2 0,03642~00 0o03877~2] 9,04127&93 0°0&292693 0.0~6770~ 0,0%97S707 0°05799~0~ 0,056416~4 C,06005467 0,05392786 0,068050~5 0°072&2976 0,077[~[72 0°0820~500 9,0~737e03 Q,09301&49 0.99c~2&I Q.~952°922 0.112]9689 3.%194~2~7 ~,~271357~ 0.Z3533~2~ Q,!a&06366 0.15225497 q . ~ 3 2 4 5 =] 0,!7377~q ~ Q,]~& P~4O ?.!96~7!68 n.29c6~139 0.2231~n~6 3.22752082 0.25283960 ©.2691L625 0.28650&Sn O.30&~Z77 n.3~66~2&7

POT#R

q0,~1068315 89.46449~01 88.89265025 88,29727389 87.67a86~08 87.02&09~92 86.3468945~ ~5°639&]935 84.90~&0429 84.13~7506! 83,32936561 82.44323663 RI°62243~28 80,71611206 79°772~I~]2 78,70~9425~ 77°77~80062 76,72~6Z~4~ 75.62~05518 74,~9602~ T3,22576275 7Z,~1786228 70.87322~25 69.5c2~&&50 68, Z77q7007 66.92P97897 65.~&625258 64.~299~066 62o67~929~1 61.19695348 59.6P!913&O 59.126~4096 56.56164980 54.e599~&)6 53.33297007 5].~82~1930 59.C1222512 &B.3~&97a29 ~6.62~05?7~ L4.e210139q &3,~14686&& ~],5~C#!022 39.PlOIE%3~ 38,1!62725a 96.&322~809 ~&.T6357nT@ 2~.I~64362a 3~.&9676608 29.9C~468] 2P.75612~26

R

~,3~E59075 0.36787944 0.?q160563 0.a1696202 0.443747~I 0.47236E55 0.50289~59 0,5~526143 0°56978292 0,60653066 0,645~&85~ ~.68728928 0.7~61563 0.77880078 0,92~0~12 0.88249690 0,q~041309 ].00000000 ~.06~4944~ I°13~14865 ~,2062~025 [,ZE&02542 1,2668379~ I,45~9914] ~o5488~030 I,64~72127 1.75505466 ~,86824596 ]°98~72747 2°!1700002 2.2~5~479 2.3988752~ 2.55258966 2.71P28182 2.P9250594 3.08~216P5 ?°27887377 ~.~90~4296 3.715~5074 3.c5~07672 &o21n)5?26 4.48168907 &5.26~456~8

POT*R 26,83~83480 2S.35796312 23,914cT578 22.51273129 21.1540451~ 19.83991573 ~8.56BI~335 ~7.23503028 ~6.137~8547 14.97670059 13.85~37147 !2.77598107 I).74489865 10o76765353 9.84748467 8.98709704 8°18781895 7o~4969819 6o77341069 6.15055437 5.58P~6|7 ~.06776955 4°598290R5 4.17]61569 3.vE~O566Z 3,43237!17 ~,I~2~6992 ~.82352938 2.5@203626 2.]2678205 2.11650226 1.92999667 1,76581~&3 1,62197932 s.49508739 1.3849&81B !.28597838 1.I~6452~2 ~.I14297)0 [°03987143 1.0021~6~2 ~.00090000 ]oO~O!)CtO0

LU, CARLSON, MALIK, TUCKER, AND NESTOR

~ENDELE~IL~ NUCLEAR CHARGE=f01.0 SHELL (ISl12) (2S1/2) (2P112! (2P912) (3Sll2) (38112) (3P312| (3D312| (3D5/2) (4SI/2| [4P1/21 (483/2) (4D3/2) (405/2) (4F5/21 (4F7/2) {5S1 #2) (5P112| (583/2| (503/21 (505/2} (6S1/21 (681/2) 16P3/2| (5F5/2| (5F7/2) (7SI/21

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 6 7 2

TOTAL 101

R 0.00000129 O. CO00013T 0.00000146 0. C0000155 0. C000~1~5 0.60000176 C. C06001~7 0. C000~199 0,00000212 0.000G0226 0.C0000241 0. C0000256 0.~0C00~33 0. C0CCC290 0. C00003C9 0.~0000329 0. CCC00350 0, C0000373 0.~¢~£C397 0. C6000422 0.00000450 0,~0000479 0.C0C005C9 0,00000542 0. COC£0577 0. C0000614 0.00000654 O.OCCCC6~6 0,~0000741 0.CCCCC789 0. C0CCC840 0 . CCCCC894 0.00000952 0.00001013 0,6CC01078 0,00001148 0.00001222 0.00001301 0,00001385 0,00001474 0.00001569 0.00001670 0.C00017T8 0. C00018S3 0. CCC02015 0.00002145 0,00002283 0.00002490 0.00002587 0,00CC27~4

R~CIt~= 6.9824

FER~I

SURFACE TFICKNESS=O,5666 FERMI

EhERGY EIGENVALUES E¥EEEPGS ELECTRCh VOLTS I.C~531~98004 1,46300~19C C5 2 . 0 9 0 2 3 5 3 T 0 03 2,84352T93~ f4 2.028476G90 03 2.7598C257~ C4 1.571756288 03 2.1383949TC CA 5.448337490 02 7 . 4 1 2 6 2 £ 6 3 6 C3 E.152757240 02 7.010~80816 03 4,071859739 02 5,53968T326 03 3.600006680 02 4.897917egE03 9 . 3 9 3 1 0 1 6 2 ~ 02 4 . 6 1 6 4 1 6 5 5 0 03 1.468369270 02 1.99776044~ C3 1 , 3 2 8 2 5 3 3 9 0 02 1 . 8 0 7 1 2 5 5 8 6 C3 1,03187720~02 1.40389989~C3 8.086911990 Ol 1.100248~It 09 7 . 5 6 0 3 7 8 4 0 0 01 1 . 0 2 8 6 1 2 1 6 6 C3 4,608942308Ol 6,27060426~ 02 4.460324276 01 6.068404980 C2 3.413445T60 01 4.64409~960 C2 2. e13646286 01 3.841655476 92 2 . 0 4 4 1 1 0 3 0 0 O1 2 . 7 8 1 0 7 9 3 9 0 C2 1,17376630001 1 . 5 9 6 9 ~ 2 6 ~ 02 1 . 0 5 7 9 1 6 6 3 0 91 1 . 4 3 9 3 2 7 3 2 ~ 02 4,92409593D00 6.69938023~O1 3 . 1 3 3 0 6 8 5 5 0 OC 4 . 2 6 2 6 3 3 ~ 5 0 C1 ].917456370 O0 2.60~75692~ CI 9.484452560-01 1.290388220 Ol 7.748797020-01 1,054247086 C1 4,37~577186-01 5,959104026 OQ 7 . 1 5 6 5 1 0 7 2 0 04

FCT~ 1,4177#848 1.5~917915 1.60650530 I.T1610690 1.82038855 1,937780C8 2.06274020 2.19575626 2.33T36715 2.48806508 2.64849771 2.8102T038 3~0010485~ 3.19454024 3.4004~886 3,61572592 3.8530T911 4.10145~51 %.3~581992 4.64720846 4,94670734 5.26547680 5.6G475032 5.96583899 6.35013614 6.75912214 7.19436944 T.65754783 8,15042984 8.67489639 ~.23294249 9.82668320 I~.45835952 11.13034437 ~i,84514854 12,60542640 13.41398139 14.27377110 15.18791169 16.15~68145 17,!9252333 18,29004585 19.45602206 20,6943E632 22,00922755 23.40477884 24.88540209 26.45556e59 28.11g82009 29,88275055

9.736647536

R 0.00002931 0.00003120 0.00003322 ~.00003536 0.00003764 0.00004007 0.00004265 C.00004540 C.00004833 0.00005144 0,00005476 C.00005829 0.0000~205 C,00006606 0.00007032 0.00007485 0.00007998 0.00008482 0.0~009029 O .00009611 O ~0010231 0.00010891 0.0001t593 0.00012341 0.00013137 O .00013984 0,00014886 0.00015846 C,00016868 C.00017956 0.00019114 0.00020347 0.00021659 C,00023056 0,00024543 C,06026126 0,00027811 0.0002960& 0.00~31514 0.00033546 0.00035710 C,00038013 0.00040465 6,C004307~ G.00045852 0,00048810 C,00051957 0,00055308 0.00058876 0.00062673

RACIAL EXPECTATION VALUES (80HR UNITS) R R~R R*R*R~R II(R*R*R) I/R C.011798 1.98462D-9~ 1.16717t-07 0.0 146.57020 0.048537 2.86775~-09 l.&C546£--t5 0.0 38.60586 0.098671 1.920600-07 8,2)0~90-66 0.0 38.14047 0.050~65 9.0797&E-09 1.8~858~-~5 £.028E?E 04 25.48518 0.126918 1.86!2v~-02 5.29101D-04 C.C 13.67053 C.O 13.62079 C.t1829o ~.64821~-02 4.~71860-04 0.138874 2.245736-07 ?.898359-64 1.304770 O& 10.24962 2.3~211~ C3 10.15978 G.!18060 1.66!29~-02 4o~54780-04 0.t24~62 1.81746~-02 5.70844t-04 1.7CC370 03 9.55244 0,279127 8.4L0780-02 ~.018800-02 C.O 5.876T5 0.269497 8 . 2 e 7 4 2 0 - 0 2 1.00489~-02 C.O 5.78050 0.308?44 1 . 0 8 ~ 2 7 0 - ~ 1 ~ . 6 9 0 ~ g ~ - 0 2 9.647300 03 4.62538 C.30!243 !. a520E-Qt 1.6681°U-92 E,309416 O~ 4.45824 4 . 4 2 1 6 8 0 02 4.2~343 C.?1289 ~ 1,120660-01 !,c~125D-OP 1.727660-02 ].160480 O~ 4.01415 0.29~769 1.O01? D-O~ I . C 7 0 7 7 t 02 3.~333g C.299023 1.096tOD-~I 1.8~226t-02 C.552546 3.&]665~-01 1.629420-0! C.O Z.68083 C.0 2,57345 0,567342 ~ . 6 ! 8 9 7 0 - - 0 l 1.8~800~-91 C.648005 4,729050-91 3.181259-01 9 . 5 1 3 6 9 0 C2 2.12511 0.705531 5.654&~0-01 & . 7 ~ 9 8 3 0 - 0 I 1.42013002 1.90908 0.73~199 6.106~00-01 5.60412t-ei g.734716 01 1.82102 C.O i . I 1 5 1 ~ 1.214330 1.649450 O0 3.932990 00 1 . 3 4 6 0 6 2 2.0A180E 00 6 . 2 7 9 3 0 0 00 C.O 0,~9337 1,627127 2.99587~ 09 I.~89600 01 1.353370 02 0.79442 1.429700 Ol 1,31808 I,~13297 Io25441t O0 3.42642~ O0 1,270860 C1 1.27554 1.049876 1,357310 90 @.I~5109 00 3.771634 1.64231~ Ol & . 5 5 9 9 9 ~ 02 C.O 0.33625

05

POT~R 31.74893661 33.72288403 35,8¢894507 38.01121711 40.33341572 42,77~71703 45.34956293 48.04741790 50.87247592 ~3.62329759 56.89636380 60.08553780 63.3~149833 66,770495~1 70.23429685 T3,74814706 T7.27988446 80.78832913 84.22165580 87,51590254 90.5~423749 93.9~843220 95.74~3242 97,64448009 99.025415~6 99.91999727 I00,431930~I I00.690~7189 I00.807~4460 I00,85357043 100.86707510 100.86662195 !00.86036960 100.85159095 I00,8~I~I088 100,83051047 !00.8186789~ 100.80600210 100.79243641 100.77792424 100.76240265 100.74580416 109.72805683 I00.70908408 100,68880441 i00.66713113 I09.~4397207 I00.61922026 I00.59279861 100.5~456856

POI*R R C.00066715 [00,53~42476 C.CC071017 100.50223972 C.00075598 130.46788239 C,00080473 100.~3121~85 C.00085663 100.39208289 C.00091188 100.35033562 C.0CC97069 100.30580512 C,0C1C~330 I~0.25831596 0.00169994130.Z0768290 0.00117088 100.15371041 0.00~24639 IOC.09619254 C.001926T8 100.03491~4~ Co00141235 99.96963925 C.CC150344 99.90013526 0.0£]60040 ~9.82614702 0 , 0 0 1 7 0 3 6 2 99.74740956 C.00181349 ~.66364514 99.57456296 C.00193045 99,47985884 C.CC2C5496 C.00218749 99.37921~0C 99.272Z998! 0,00292857 99.15876754 0,002~78T5 C.CC293862 99,03825817 98.91039714 C.C9280879 98.774795!~ C.00298995 98,63104788 0.00918278 C.CC998805 98.47873577 C,00~60656 ~8,3~742360 98.14666021 C.CC383917 C.CC408677 97,9659779~ 9~.77489208 0.0C&35035 C.0C469092 97.57290032 97.359%8!86 C.00492959 97.13409666 C.~C~24752 ~,00558595 96,~9618455 0.CC594622 96,64516435 C.00632972 96,38043~07 0.00679795 96.101365~c 95.80731343 C.00717251 C.C~763509 95.49760718 C.CC812T52 95.17155566 94.82844920 C.00865170 C.CC920968 94.4675629~ 94.08816152 C.0C980366 93.68950553 C.01043594 C,01110900 95.27085806 92.83149~77 C.01182547 ~.012~8814 92.37069408 91.8877691= 0.C1940001 0.C14~6~23 91.3820~379

106

R 0.01518429 0.01616349 0.01720595 0.01831564 0.01949690 0.02075434 0,02209288 0.02~51775 0.02503451 0.02664919 0.02836782 0.0301073S C.032!4495 0.034218!2 0,03642500 0.0~877421 0.04]27493 0.04399693 0.04677062 0.0~978707 0.05299806 0,056416~A 0.060~5467 0.06992786 0.068050~5 0.07245~76 0.07711172 0.08208500 0.08737Q~5 O.O ~Ola4q 0.09901341 0.]0539922 0.11219689 !3.I194~2~7 0.~271~577 0,~3533528 0.[4&06366 0.15335497 0.~6~2~55[ 0,1737779A 0.!849~!~0 0.196o~468 0.2996113~ 9.22913016 0.23752082 0.25289960 0.26c~&635 0.2865c4~0 ~o3040R277 9o~24652&7

POT*R 90.85280652 90,29938839 89.72103897 ~9.!]695094 88,48623142 87,82789532 87,14087506 86,42404602 85,6762612[ 84.8965904~ 84.08335186 83.23613691 92°35381876 81,49555469 q0.48057954 79.4@820476 78.45783005 77.98897~88 76.28133695 75.1348731~ 73.94987129 72,726971~6 71.46710~18 70,171300!8 68.8&044091 67.47506964 66.07536446 64,64135877 69.17321839 61o67153117 60.18737312 58,572~447~ 56.97789093 55.~5611465 53.70883040 52.0?82182! 50.3a724460 &8.63997705 46.92157991 A~.19752547 43.47229593 &].74886704 40.029~8172 78,?1577[06 36.61268238 ?~,92550781 33.26051265 31.62318950 30.C1754133 28,44555252

R 0,94559075 0,36787944 0.39160563 0.41686202 0.44974731 0.47236655 0.50283158 0.59526143 0.56978282 0.60653066 0,64564853 0.6872892R 0.79161569 0,77880078 0.82902912 0.88849690 0.93941306 1.00000000 1.06449446 1.!3314845 1,20623025 1.28402542 1.96683794 1.4549914[ !.54883030 !.64872127 1.75505466 1.86824596 1.98873747 2,]170000~ 2.25353479 2.7988752~ 2.55358946 2.71~2818~ 2.99959594 3.08021685 9.27887377 9.&OO &296 9,71545074 3.~5~07672 4.21015726 45o26~456~8

POT*R 26.90802102 25.40569167 23,94036725 22.51521428 21.13289232 ~.79377588 18,49519246 17,23362324 16.00736304 14.81764026 13.66852579 I2,56541465 II.5!40802R 10.51960271 9.585937~ 8.71573289 7.91013869 7,16896820 6.49068550 5,87271705 5.31170820 4.80380804 4.34493560 3.9?091087 3.55759877 3.2~I01242 2.91749953 2.64350937 2,89675451 2.17480]57 ].97622871 1,79993194 1.64491158 1.50987987 1o39300883 1.2Q185387 1.20364292 1.12558194 1.05526637 1.00807580 1.00000000 1.00000000

RELATIVISTIC H A R T R E E - F O C K - S L A T E R V A L U E S

NOBELIUM NUCLEAR CHARGE=102,0 5HELL (181/2) (281/21 (2P1/2) (2P3/2) (381/2) (8PI/2~ (3P3/2} (3D3/Z! (3D5/2 } (481/2) (4P1/2) (4P3/2) (403/2) (405/2) (4F5/2) (4F7/2) (581/2} (5P1/2) (5P3/2) (5D3/2) (505/2} (681/2| (6P1/2| 16P3/2~ (5F5/2! 15F7/21 1781/2}

G 2 2 2 4 2 2 4 4 6 2 Z 4 4 6 6 8 2 2 4 4 6 2 4 6 8 2

TOTAL 102

R

0,00000129 0.00000137 0,00000146 0,00000155 0.£0400165 0.~0000176 0,000C0187 0,0000C199 0 . C0000212 0,~0000226 0.00000241 0oC0000256 0.00000273 O. G~000290 C, CCCC03~9 O. C0000329 O. 0 C 0 0 0 3 5 0 0,00000373 0. C00003~7 0.C0000422 0,00000450 0.00000479 0.00000509 0.00000542 0.000~0577 0, COC00614 0, C0000654 O, CCCC08~E 0.00000741 O,C~CC078g 0, C~CCC840 0. C0000894 0,000~0952 0.00001013 O. 00001078 0.00001148 0,00001222 0,00001301 0,00001385 0. C00014]~ 0.00001569 0,0000167~ 0.00001778 0. CCC01893 0, CC002015 0. C0002145 C, CCC02283 0.0000243~ 0,00002587 0,00002784

RAOIUS= 6,9634

FERMI SURFACE THIOKNESS=O.566b FERMI

E~ERGY E]CENVALUES 8Y£8280S ELECTRCN VOLTS I.IC2642870 04 1.50017871~ C5 2.151981970 03 2,927832032 C4 2,08931074~ 03 2.84256~942 C4 1,608278210 03 2,188110750 04 5.62368709D 02 7,6511~5000 O~ 5.322898570 02 7,24196~191 03 ~.181815630 02 5.68948562C 03 3,T0241362£ 02 5o0372~480~ C3 3.485820360 02 4.742563172 03 1,522204570 02 2o07100498~ 03 1,379086220 02 1.87628817~ 03 1,06487104~ 02 1.448789000 C3 8.37341187~ 01 1,139227782 03 7,818777770 01 1,063768170 ~3 4.8102317~0 01 8,54446~59~ 02 4,652817862 01 6,330298290 02 3,54~2~9760 01 4.82880636~ C2 2.942~5951~ 01 ~o00398470~ 02 2.11003214~ 01 2o870762020 02 ~.2~8~51520 01 1,65529090~ C2 1.09342801~ O1 1.487641612 02 5,079156840 00 6.91034525~ C1 ~,23054223~ 00 4,39524~220 01 I,~3~696790 O0 2,63901528~ 01 1.00308745~ O0 1,~647~056~ CI 8,145987112-01 1,10828~980 01 4o429208788-01 6,026071420 CO 7.34817017004

FCT*R 1.43537980 1,52794748 1.62~48395 1,73137390 1.84302676 1.96187830 2,08839234 2,22306248 2.36641405 2.519~0614 2.68143369 2.85432982 3.03836824 3.23426580 3,44278522 3.66473797 3.9C0~8733 4.15245162 4.42010762 4.70499416 9.00821596 5.3309~764 5.67443794 6,04001417 6.42908688 6.84315472 7,28380954 7.75274170 8°25174556 8,78272514 9.34769995 9.94881094 I0.58832649 11,26864847 11.99231818 12.76202216 13,58059770 14,45103793 15.37649627 16.3~029002 17.40590277 18,516~8528 19.69735447 20,95098977 22,28202238 23.6~4~4454 25.19355374 26,78297084 28,46759046 ~0.2~204596

RADIAL EXPECIATION VALUES (8OHRUNITS) I/(R*R*R) I/R R R*R RaR*R*R 0.0 149.63497 0.CI1607 1.924&OC-O& 1.10254D-07 O.O 38.91018 0.C47725 2.77563U-0~ I.&04070-05 0.0 59,06984 0,037~08 1.85289D-03 7,674052-06 5.21782~ 04 25.78306 0.049508 3.002218-03 1.777230-05 C.O 13.96900 0.124907 1,80349C-02 4,~7121~-0& 0.0 18.92~53 0.116336 1.59485 0-02 4.09769~-0~ 1,360120 04 I0,38374 G.137179 2.19161~-02 7.~28221-~4 2.454C80 C3 10.29376 C.~!7441 1.619250-0Z &.612540-04 1.78124~ 0~ 9,66536 0.123395 Io774860-02 5,442030--04 0,0 6,00243 0.268635 8.!6870~-0~ o.536530-03 0.0 5,90742 C.2&~881 8.0~760~-02 q.381371-03 3,821700 O~ 4.69487 0.304080 I+050630-01 ~.598790-02 6.630340 C2 4.52825 0.296744 ] . 0 1 4 2 2 ~ - 0 1 1 0 5 6 9 6 ~ U - 0 2 4.610610 02 4.30579 C. 307832 1.089090-0! !.S0260~-02 1.215550 C2 4,07884 C.288920 g.67955~-02 1.6!004~-02 1.11970~ ~2 5,99522 G. 204179 1,001~80-01 1,718582-e2 C.0 2 , 7 ~ 2 3 7 0°542252 3.290880-0! 1.51124~-01 0,0 Z.b3511 C.556192 3,477~80-01 1,71600~-01 1.004!00 03 Z,16301 C.638337 4.57629~-01 2.978910-01 1.507~20 02 1,9469~ C.692521 5.448320-01 4,44509~-01 1.024892 C2 1,85507 0.720269 5.893890-01 5,2!857~-01 C,O 1.13850 1,!91811 1.589050 O0 3,652750 O0 0.0 1,01454 1,320186 1.96~35~ O0 5,81286~ O0 1,411420 02 0,80458 1,606604 2,92221~ O0 1,32577~ OI ~.5~5220 ~I 1.35577 C,986270 I,!87180 O0 3,053470 O0 1.3~1250 CI 1,30~26 1.022486 Io28~220 O0 3,75032~ O0 C.O 0,34050 3.725847 !.603940 O! 4.~6382~ 02

9.99468~90005

R POT*R 0,00002931 32.14095884 0"00003120 34.13887392 0.00003322 36.25017713 0.00003536 38,47899209 0,00003764 40,829050~5 0,00004007 43.~0353309 0,00004265 45.90486723 0 ,00004540 ~8.634484~8 0,00004833 51.492519~7 0,00005144 54,47743766 0.00005476 57.52558490 0,00005829 60.810~3886 0.00006205 24.1~2~3~50 C,00006606 67,56868165 0,00007032 71,06894366 C,00007485 74,618~3053 0,00007968 78,18441816 0.00008482 81.72521321 C,C0009029 85.18751335 0,00009611 88.506z2497 ~.00010231 01,60389169 0.00010891 94.3~054579 0,00011593 96.77277240 0,00012341 98.469~8800 0.00013137 1 0 0 . 0 4 4 5 2 4 9 5 0.00013984 I00,~3147206 C.00014886 1 0 1 . ~ 6 7 0 9 3 7 0°00015846 !01,~9209665 0,00016868 I01,80720470 0,00017956 I01.8~227~£6 0.00019114 101.86530217 0,000~0347 I01.8E456695 0.00021659 I01,858C9682 0,00023056 I01,8~9127~3 0,00024543 101,83884720 0,00026126 I01.827~3394 0,00027811 I01,81557358 0,00029604 101o802~5202 0"00031514 ICi.7888226~ 0.00033546 161,774027C3 0,00035710 101,75820109 C'00038013 I01,741279~4 ~,00040465 I01.72~17820 C,00043074 101.7~882978 0,00045852 I01°~831475~ C.00048810 101.e£10~328 0,00081957 101.637422~1 0.00055308 ]01,61218666 0"00058876 101.58522851 C'00042673 I~1.5~643587

R POT*R 0.00066715I01,52588929 0.00071017 101.49286204 0.0C~75598 101.45781979 0.~C080473 101.42042022 0.00085663 101.38051263 ~.00091188 I01,337~375~ 0.000~7069 101,2925263~ 0.00103330 I01.24410099 C.CCI09994 101.19247326 0.00117088 101,13744477 0.00124639 I01.07880638 0.00132e78 101.01633786 0.00141235 100.94980750 0.00150344 100,87897176 C.00160040 100.80357495 C,00170362 i00,723~4886 0,00181349 I00,6~801248 C.00193045 i~C.5~727172 C,002~5496 I00,4508190~ C.~0218749 100.34833342 0.0C232857 100,23947993 0.0~2~7875 100.12390937 C.OC26386Z i00.0012~842 C.00280879 99,87114914 0,002~8995 99,73318882 0.00~18278 99.586~6971 CoCC3~8805 99.4320686~ C*CC36065b 9~,~680469~ C.CC~83917 99.0944A952 C,0{~8677 98,9106048~ C,00435035 98,71662413 C,004630~2 98,51i40061 C,00492959 98,29460882 ~,0~524752 98.06570374 C.005~8595 97,82%11981 C.0059~622 97.56927015 C,CC~32972 97,30054575 ~.0C~73795 S7.01731500 C,00717251 9e,71892358 0.00763509 96.40469505 C.~0812752 96.07393226 C,CC825170 95,72591983 C,CC920968 95,35992798 C,CC980866 94,975217~7 C,0]043594 9~.57104645 C.e1110900 94.1~b67623 C.01122547 93.701578~7 C.0~258814 93,25~44099 C.01340001 92,74516458 C.014~6423 92.~3286107

107

R POT*R 0.01518420 91,69683853 0.01616349 91.I8638]04 0.01720595 90.55072428 0.01831564 89.~3903~48 0.01949690 89.30037756 0.02075434 88.63374659 0=02209288 87,93804533 0,0235]775 87.2~218155 0,02503451 86.45484938 0.02664910 85,66506749 0.02836782 84,84170791 0,03019738 ~3.98376775 0,03214496 ~.09032474 0.03421812 82,16053789 0,03642500 81.19364095 0.03877421 80.18894431 0,04127493 79.14585~17 ~,04393693 78.~6389&07 0.04677062 76.94280422 0.04978707 75,78258302 0.052998~6 74.58357674 0,056416!4 73,34647297 0.06005467 72,072213~6 0.06~92786 70,76178193 0.06805085 69.41595786 0.07243976 68.03516539 0.0771~172 66.6~949699 0,08208500 65.16897~52 ~.0873v90~ 63.6838232~ 0.0930~449 62.~473155 0.09901341 60°61287269 9.105~9922 59,02980900 0.11219689 57.417~!~07 0.!Ic432e7 55.77719363 0.~271~573 5~.11142445 0.~3533528 52.42232587 0.14406366 50.7~370898 0.15335497 48.9~831627 0.~6324551 47.25264830 0,!7977394 45.~1203590 0.184981&0 43.77039049 0.[969~169 42.0303863~ 0.2098113~ &0.29399015 0,223!~016 38.56406664 n.21752082 36.84506497 0.2528~9~0 35.1a27762~ 0.269146~5 33.&633406] 0,28650~80 ~?,81182608 ~.3~49827 ~ ?0o19167h4! 0.32465247 28.6043~P80

R 0.94559075 0.36787944 0.39160563 0.41686202 0.44974731 0.47236655 0.50283158 0.5352614~ 0.56978282 0,60653066 0,64564853 0,68728928 0.7~161~63 0,77880078 0,$2902912 0,88249690 0,9394130~ 1.00000000 1,06~49446 1.13]!4845 1.20623025 1.28402542 1,36683794 1,4849~141 1,54883090 1,64872127 [.75505466 1,86824596 1,98873747 2.11700002 2.25353479 2.39887529 2,55958946 2,71828183 2.89359594 3,08021685 3,27887377 3.&QO~42gE 3,71845074 3.~5507672 4,21015726 45.26~45618

POT*R 27.05060966 25.53130217 24,04872459 22.60627829 21.20629931 19.84841490 18.52956960 17.24665654 15.99901697 14.78g07488 13.62184352 12,50335347 1].43963433 10.43581456 q.49567482 8.62158152 7.81432020 7.07330542 6,39664842 5.78145266 5.22411953 4.72055417 4,26649983 3°85758005 3.48949657 3.15812990 2.85968156 2.5908~515 2°34885544 2,1~16631~ 1.93774955 ~.765e8254 I°6~526567 1,48417779 1.37074418 1.27244493 1,18648877 !.IIOI7ZOI 1.041806}4 ~.00388082 1.00000000 ~.0OOO00OO

LU, CARLSON, MALIK, TUCKER, AND NESTOR

LAWRENCIUM NUCLEAR CHARGE=t03.0 SHELL I151/21 (2Sl/2) (2P1/21 12P3/2) {351/2) 13Pl/2) [3P3/2) (3D3/2} (305/21 (451/2) {4P1/~) (4P3/2) (403/2) (405/2| (4F5/2) (4F7/2) (551/2) (5P1/2) 15P3/2) (5D3/2) (505/2t 16S1/2) (6P1/2) (6P3/2) 15F5/2) (5F7/2| [7S1/2) (6D3/2)

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 6 8 2 I

TOTAL 103

R 0,00000129 0.0G000137 0.00000~46 0. CC000155 0.00000165 0,00000176 0,00000187 0.00000199 0.00G00212 0.00000226 0.~[~000241 0.C~000256 0, Q0000273 0, C0000290 0,~0000309 0.00000329 0.00000350 0,00000373 0.00000357 0o00~00~22 0. C00~0~50 O.CCOCC47S 0.00000509 0,00000542 0,000CC577 0*00000614 0. CCC00654 0,~00000696 0°0000~741 0.C~000789 0,00CCC840 0,00COC894 0.00000952 0°00001013 0.C0001078 0.00001148 0.~0001222 ~o00001301 0,00001385 0.00001674 0°00001569 0,000C1670 0.00001778 0,00001893 0,00002015 0oC0002145 0,00C02283 0,00002430 0°00002587 0.00002754

RADIUS= 6,9824 FERMI SURFACE T~ICKNESS=O.5666 FERMI

ENERGY EIGENVALUES R¥£OERGS ELECTRC~ VOLTS 1.13057266D04 1.53817802C05 2.215796390 03 3.014657470 04 2 , 1 5 2 2 8 0 0 3 0 03 2 . 9 2 8 2 4 1 5 5 0 C~ 1 , 6 4 5 7 4 5 5 1 0 03 2 . 2 3 9 0 8 6 1 4 8 04 5 , 8 0 8 6 4 2 9 5 0 02 7 , 9 0 2 8 3 3 0 0 0 OB 5,502754510 02 7.486662590 03 4.298409850 02 5.848119550 C3 3 , 8 1 1 3 8 0 0 4 0 02 5,185496880 03 3.584761910 02 4,877176120 03 1 . 5 8 2 5 2 1 1 1 0 02 2 , 1 5 3 0 8 7 4 5 ~ 03 1 , 4 3 6 4 1 7 6 6 0 02 h 9 5 4 2 8 9 3 2 0 ~3 1 , I 0 3 3 8 5 5 0 0 02 1 , 5 0 1 1 8 9 0 8 0 C3 8,71484537D 01 I. 185680860 03 8.130967400 01 1,106242518 03 5,065382340 01 6,89160463~ 02 4.888785940 01 6 , 6 6 4 9 ~ 2 4 0 02 3,73853236~ 01 5.08638~440 02 3,115514580 0 1 4,238751080 02 2.22~860620 01 3.026989610 02 1.307134160 01 1,77839~240 02 h 1 7 5 6 0 5 5 5 ~ 01 1,599446610 02 5o574254410 O0 7 , 5 8 3 9 4 0 3 5 0 C1 3 , 8 3 4 3 7 3 1 5 0 O0 4 , 9 4 4 6 7 3 7 0 0 C1 2 , 1 9 7 6 3 1 2 9 0 O0 2,gB994330D 01 1.45958793D O0 1 . 9 8 5 8 1 3 1 7 0 C1 1 . 2 4 7 0 9 6 0 8 0 O0 1 , 6 9 6 7 1 1 6 3 0 01 5.04~873510-01 6 , 8 5 8 2 5 9 6 4 0 00 2,894536280-01 3 . 9 3 8 ~ 0 3 4 4 0 00 7 , 5 3 9 5 2 0 1 4 0 04

FCTtR 1.44581663 1.53905720 1.63831017 1.74396283 1,85642758 1.97614338 2,10357740 2.23922686 2.38362090 2,53732268 2.70093147 2,8T508503 3.06048195 3,25778431 3.46782040 3.69138762 3.~2935553 4.18264917 4,452252~5 4,73921179 5.0446400l 5,36972032 5.71571062 6,C8354796 6,4758532~ 6,892936~5 7.33680027 7,80914844 8°31178830 8.84663798 g.41573201 10.02122730 10.68540922 11.35069769 12.07985318 12,85498262 13,67954495 14.55635631 15,48859453 16,47960283 17°53289230 18,65214287 19.84120236 21.104C8294 22,~44q5~48 23,86813388 25.37806938 26,97931873 28.67851470 30.47435105

RADIAL EXPECTATION VALUES (BOHR UNITS) 1/(R*R~R} IlR R R~R R*R*R*R C,0 152.78297 0.011418 1.86595U-0~ !.0#1540-07 0.0 39°8~349 0.0469262o68639C-03 1.318250-05 0,0 40,03420 0,037194 1,78726~-03 7,171500-06 5,~13050 O~ 26,C8194 0,049043 2.935800-03 Io700170-05 ~,27555 0,122931 1.747600-02 4o67137~-04 C.O C.O 14,23772 C,114405 1,543220-02 3,840860"-04 i0,51840 0°135520 2.139300-02 7,~69290-04 1.417450 04 2.55966D 03 10,42821 0,I15955 1.578690-02 &,384790-04 1.823560 ~3 9.77825 0,12~962 1,733740-02 5.19100~-04 6,13105 C.264233 7.9026!D-02 8.929521-03 0,0 C.0 6,~3772 C,260358 7.73819~-02 8.760748-03 4.00309D 03 4.7~465 0.299920 1.027150-01 1.512700-02 4.59857 0°292368 9,84537~-02 1.478070-'.02 6.964940 02 4.805230 02 4,36822 0.30349~ 1°058550-01 [,701520-02 1,272420 02 4,1~360 0.284226 9.361530-02 I,502160--02 1 , 1 7 0 1 1 0 02 %,05705 0,289491 9,696220-02 1.60506~-02 £.0 2.80590 0.532070 3.168670-01 1.400200--01 0,0 2,69921 0,545122 3.3&1090-01 1,58221~-01 2.203G9 0.627517 4. a22580-01 2,778320-01 1,061260 03 1,98866 0,678627 5°230110-01 4.08419~-01 !,60640D 02 1,082990 02 io89342 0.706104 5~661980-01 4o800390-01 1 , 1 7 4 4 3 io159075 1.50~780 O0 3,24609~ 00 C,0 0,0 1.05277 1.276557 [,83408~ O0 5.023520 O0 1 . 5 6 2 3 8 0 02 0,83432 1,551667 2,719560 O0 1o135800 01 1.41470 ~.936791 1,057280 O0 2,255090 O0 1 . 7 0 5 3 8 0 01 1 , 5 1 7 0 3 0 01 1,87150 ~.~67032 Io13~[50 00 2,655610 O0 0.0 0°36973 3,438435 1,369250 01 3.09767~ 02 8,25520D 00 0.68628 2.780458 9,810600 O0 2.401930 02

1,02577433C C6

8 0~0002931 0.00003120 0,00003322 0,00003536 0,00003764 C.00004007 0.00004265 0 , 0 0 0 0 4540 0.00004833 0,0000 5144 @.00005476 0.00005829 0.00006205 0,00006606 0,00007032 0,00007~85 ~,00007968 0.00008682 0.00009029 0,00009611 0,00010231 0,00010891 ~,00011593 0,00012341 0,00013137 0,00013984 0,00014886 0,00015846 0,00016868 0,00017956 0.00019114 0,00020347 0.00021659 0,00023056 0,00024543 C.00026126 0,00027811 0.00029604 0,00031514 0.00033546 0,00035710 0,00038013 0,00040465 0,00043074 0,00045852 0,30048810 C,00051957 0,00055308 ~,00058876 0,00062673

POTtR 32.3774820~ 34.39050760 36,51786613 38.76373604 41.131906A4 43.62561624 46.24735500 48.9~861731 51,87960085 54,88883638 58.02273556 61.27503894 6~.63615169 68,092323S7 71o62468706 75,2080875~ 78,8~972~35 82,38760775 85,88887981 89.2~831357 92.38755525 95,21662874 97.64073853 99.57722082 100,98542551 101.89763879 102.41900533 102.68317705 102,80245675 I02,8~927198 I02,862qi055 102.86230194 102,85576119 102.84684161 102.83617361 102.824750~3 102,81246286 102,79929562 102,78520179 I02.77012193 102.75399057 102.73673751 102,71828793 102,69856223 102.67747573 I02,654~3840 I02.83C85456 I02,60512255 102,577E3440 102.54827553

R POT*8 0.00066715 1 0 2 . 5 1 6 9 2 4 3 7 0.00071017 102,48345200 0,00075598 102.44772182 C.0C080473 1 0 2 . 4 0 9 5 8 9 1 2 0,00085663 102.36890077 0.00091188 I02.32549475 C,0CC~7069 I02.27919985 0,00103330 102.22983521 C,00109994 102.17720995 C.0~117088 102.12112283 0,00124639 102,06136179 C.00132678 101.99770364 0 . 0 0 1 ~ 1 2 3 5 101,92991366 C . 0 0 1 ~ 0 3 ~ I01,85774526 0 . 0 0 1 6 0 0 ~ 0 101.78093965 0.00170362 101.69922553 C,0C181349 I01,61231876 0.0C193045 1 0 1 , 5 1 9 9 2 2 0 7 0,GC205496 1 0 1 , 4 2 1 7 2 4 8 6 C.00218749 101,31740285 C.00232857 IGI.20661793 0.00247875 101.08901788 0,00263862 I00,96423616 C.00280879 100.83189!68 0,00298995 I0i0.6915885~ 0 , 0 0 3 1 8 2 7 8 I~0.54291571 0.0C338805 1 0 0 , 3 8 5 ~ 4 6 8 3 0°00360656 100.21873966 0.0~383917 1 0 0 , 0 4 2 3 3 5 7 5 0,08408677 99,85575983 C,0C435035 99,65851919 C.CC483092 99.45010294 0.00492959 99,22998120 0 , 0 0 5 2 4 7 5 2 98,997604]6 0 . 0 0 5 5 8 5 9 5 98,75240121 0,0~594622 98,49378004 0.CC632972 98,22112594 0,0C673795 97,9338C140 C,CC717251 97.63114608 0,00763509 97.31247766 0,GC812752 96°97709338 C,CC865170 96,62427288 0.0C920968 9~,25328226 0,CC880366 ~5°86337937 0,0!043594 95,45382026 0.01110900 95.02386586 C,01182547 94.57278807 0.012~8814 94.0998730~ 0.01340001 93.60%42068 0,01~26425 93,08573644

108

8 0,01518420 0.01616349 0.01720595 0.01831564 0,01949690 0,02075434 0.02209288 0,02351775 0.02503451 0°02664910 0,02856782 0°03019738 0.03214495 0,03421812 0°03642500 0.03877421 0,04127493 0,04393693 0~04677062 0,04978707 0~05299806 0,~564!614 0,06005467 0,06392786 0.06805085 0.07243976 0,0771~172 0.082O8500 0.08737903 0.0930144q 0.09901341 0,I0539922 0.11219689 0.11943297 0.]2713573 0.13533528 0°14406366 0.15335497 0.16324551 0,17377394 0.18498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0°28650480 0.30498277 O.324652&7

POT~R R 92.54311719 0,34559075 91°97582914 0°36787944 9!o38308354 0,39160563 90°7640]437 0.41688202 90.11766564 0.44374731 89,44299300 0.47236655 88,73888082 0.50283158 88.00~17285 0.53526143 87,23770786 0=56978~82 86.43835627 0.60653066 85.60504615 0.64564853 0,6872.-8928 84~73678172 83,8326¢637 0.73161563 82,89180178 0.77880078 81,91348275 0°82902912 80.89700120 O.f182496qO 79,84176860 0.93941306 78.74733788 1.00000000 77,61347794 1.06449446 76,44024421 1.13314845 75.22804290 1.20623025 73.97760632 1.28402542 72.68987764 1,36683794 71°36578355 !.45499141 70.00599754 1.54883030 68.61083356 1,66872127 67,18031949 1.75505466 65.71448877 1.86824596 64.21364515 1.98873747 62.67858347 2.11700002 61o11057282 2.25353479 59.51122945 2,3988752g 2.55358946 57.88234665 56.22575644 2.71828183 54.54349790 2.89~59594 52.83806287 3,08021685 ~1.11292315 3.27887377 49,37268776 3,~9034296 47.62273o73 3.715~5074 45,86821553 3oq5507672 44°31285014 4.21015726 42.35908355 45.26345618 40.60899~04 38.86581365 37.13437516 35.42059623 33.73043857 32,06851826 30.43775463 28.83932025

POT~R 27,27383535 25.74267954 24.24858596 22.79508764 21.38396043 20.01405137 18o68208524 17,3855600Z 16.12493030 16.90364417 13,72742587 1 2 . 60257789 11.53508719 10.52979506 9,59005521 8.71771994 7.91301183 7.17479261 6,50064854 5.88725475 5.33065908 ~o82656647 4.37058393 3.95837734 3.58582477 3.24916381 2.94509973 2.67092081 2.42448532 2.20412244 2.00839464 1.83576659 1.68493925 1.55169603 1.43505269 1.33147815 1.23827122 1.15313085 1.07436577 1.01472986 1,00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ELeMEnT Z=I04 hUC LE~R CHARGE=]G4.0 SHELL (1SI/2) (2S1/2) (2P1/2) (2P3/2) (3S1/2) (3P1/23 (3P3/23 (3D3/23 (305/2| i4SI/2) (~P1/23 (4P3/2) (409/23 (4D5/2 } (4F 5 / 2 } {4F7/2) (581/23 15P1/23 (5P3/23 (5D3/2) (505/23 (681/2} 16PI/23 (6P3/23 (5F5/21 (5F7/2] (7SI/2! (603/2~

2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 4 6 8 2 2

IOTAL 104

R 0.C0000129 0. C0000137 0.CCC0~146 0, C00001~5 0.00000165 0. C0~00176 0,00000~87 0.00C001~9 0. C0000212 0o0000022~ 0o000002411 C.~C0000296 0 . C000C273 0°~0000290 0°00~00309 0.00000329 0,000~0350 0.00000373 0,00G00397 0,00000422 0°00000~50 0,00000479 0,00000509 0.00000542 0,00000577 0,00000614 0, C6000654 C, C 0 0 0 0 6 ~ 0.00000741 0, CC060789 0°CCC~0840 0. C0000894 0,00000952 0.00001013 0,00001078 0,00001148 0,00001222 0,00001301 0.00001385 0°00001474 0o00001569 0.00001670 0°00001778 0,00C01893 0.00002015 0.00002149 0°00002283 0,00002430 0,00002587 0,00002754

RACIU~= 7,0201 FERMI SURFACE THICKNESS=O,5666 FERMI

E~E~GY EIGENVALUES RYC~EROS EL~CTREN V~LTS 1,15908926~ 04 1,57697572~ C5 2,281275876 03 ~,]0~74854~ C4 2°216~84880 0 3 3.016274440 C4 1,68366483~ 03 2.290676516 C4 5.~8845584~ 02 8,16107913C 03 5,687583100 02 7.738127440 C3 4.41669854~ 02 6.00905087~ 03 3,92197708~ 92 5.335~67480 03 ~ . 6 8 4 9 8 2 5 2 ~ 02 5,013529279 C3 1,64445472~ C2 2.237~29~9~ 03 1.4~537141~ 02 2.0344~7660 O~ 1 , 1 4 2 4 9 2 0 6 0 02 1,554394720 03 9.061879370 Ol 1.23289587~ 03 8°447585320 01 1.14991993~ 03 5,324777770 01 7,24451~90~ 02 5,14661248~ Ol 7,004841730 02 3*932519610 C1 5,350310910 02 3.292613520 Ol ~,479699470 02 2°340635520 01 3.184504856 02 1,398197846 01 ].90229011~ 02 io2~789191~ 0% 1.71139~68~ 02 6,055293948 O0 8.23840906~ CI 4.022088920 90 5.472172640 01 2o~2850509~ O0 3.304054~36 01 1,9147147~D O0 2o60502679~ 01 1.677079990 O0 2.281717640 C1 5.538688310-01 7.535551610CO 3.68674526~-01 5.015927520 CC 7.73669038004

POT~8 1,45262428 1.54630417 1.64602457 i.]5217482 1.8~16926 1.96544893 2.11348320 2.24977164 2.39484590 2,54927179 2o713651~4 2.888625P.-J 3,07487611 3.27312846 3.48415459 3.70877578 3.94786576 4.20235395 4.47322897 4,76154227 5,06841199 5.39502704 5,74265138 6.I1262854 6.5~638633 6,92544180 7o37140638 7,84599132 8,35101320 8°86839973 9,46019569 10.06856894 10~71581654 11,40437097 12.13680615 12.915~4342 13.74435720 14.62538028 15,56210839 16,55790403 17,6162~910 ~8,7409~60~ 19°93586697 21°20495049 22,55244516 23,98269911 25.50019471 27oI0~527{7 28°81537495 30.62246227

RADIAL EXPECTATION VALUES (SCHRUNITS) II(R~R*R) fIR R R*R R~R*R*R C.C 156,02243 0.0]1232 1.809!60-04 9,8~9270-08 0,0 40,80840 0.086198 2,599850-03 ].297600-05 ~,0 41,03629 0.036489 1.723590-03 6.700060-06 5.61457t C4 26.~8199 0.048498 2.871~2~-03 1.62708t-05 C.0 14,59102 C.120~88 ],693480-02 4°389960-04 O.O 14.56128 0o~12504 1.&93220-02 3.600~00-'04 ].47686~ 04 1 0 , 6 5 3 7 7 0.~83897 2.0887[0-02 6.89514~--04 2.669]00 03 I 0 . 5 6 3 3 ~ 0 . t ] 4 5 0 2 1,539~I D-02 &.170320-04 1.867410 O~ 9,89124 0,120561 1,6940]Q-02 4.954180-04 C.0 6,26287 0o259~21 7.648070-02 8.96948~-'09 ~.0 6,17161 0 , 2 5 ~ 2 6 7.47864~-02 8,!83120"09 4,191890 O~ 4.834@6 0.295862 9,947420-02 Io45211~-02 7,31380t 02 4,66923 0,288105 9.5~0600-02 1.392890-02 5,005740 02 4.43078 6.299267 1,029240-01 1.60736t-02 ],331090 02 4,20835 0,279685 % 9 5 9 1 6 0 - 0 2 1.409280-02 ]o221950 02 4.11881 0.284957 9 o 3 8 8 5 ~ - 0 2 ~,50095P-02 C.C 2.87084 C.522148 ?.051720-01 1.2~7890-0~ C.O Z.76483 0.59&~&2 ~.210~90-0Z i.~59520--01 1.121290 03 2.26363 0.616968 ~,274790-0~ 2,59249U-el 1.710586 02 2,03092 0.665129 5,0~2350-01 3o755190-01 1o|44110 02 ~.~32Zg 0.692324 5,440860-01 4,&~852~-01 O,C 1.2L149 1,127724 1.42075~ O0 2,892730 O0 0.0 1.09155 1.235~15 1,716~20 00 4.971~80 O0 !.720150 02 0.86323 1.50246] 2,54579~ O0 9,846830 00 Io881120 01 io47281 C. 895342 9,574210-01 1 , 7 6 6 1 3 ~ 0 0 1,676230 0] 1 , 4 Z 9 9 7 ~,921943 Io0~862~ O0 2,03715~ O0 Co0 0.391~6 3,248949 1.21138D 01 2,4~5290 02 1.064540 01 0.53843 2.463019 7 , 4 7 3 7 1 0 O0 1.26761~ 02

1.05259994C 06

R 0.00002951 0.00003120 C,00003322 0,00003536 0,00003764 0,00004007 0.00004255 0.00004540 0.00004899 C.00005144 0,00005476 ~.00005829 0.00006205 0.00006606 0,00007032 0,00007485 0,00007968 0.00008482 ~,00009029 0,00009611 0,00010231 0,00010891 0,00011593 0.00012341 0,00013137 0,00013984 ~,000~886 0.0001~846 0.000~6868 0.00017956 0.00019n4 0,00020347 0,0002~659 0,00023056 0,00024543 0 ~0~26126 0,00027811 C,00029604 0,00031514 0,00033546 0,00035710 0,00038013 0,0C040465 ~.00043074 0,00048852 0.000~8810 C.00051957 0,0~055308 0,00058876 0,00062673

POT~R 32.53550816 34.~5916280 36,697926£7 98o95604458 41,33738549 43.8L527278 46.48229~03 49.2~005~Ig 52.148676~0 55.177434~7 58,3~230462 61.60741584 64.99998612 68.47671720 72,0~8824~2 75.65488024 79,29245298 82.9~994808 86.4~493232 89,86254879 93.0~463421 95,~40~2185 98,42527~6 I00.421~9696 101,8~435791 102,83919118 ~03.38863651 103,66842472 i03.7~5243~0 I03.84528801 103.86019752 I03.859~7779 ~0~.8593~138 I03.@4409269 I09.833440~7 ~03,82180660 I03.809~8663 10~.79586871 103.78]504~5 I03.76613481 103,74969155 103,7~210357 103,7]329462 103,69318355 I03.67168408 lO3.6&8704~7 103.62414726 I03,5~790894 IC3.5£~87959 i03,5399425~

R POT*R C.00066715 i03.50797425 0.0C071017 I03.47384344 C,00075598 I03,43741126 0,00080473 i03.39853063 C,00085663 I08°35704594 C.00091188 103.3127926~ C°CC0~7069 103.26559689 C.00!03330 103,21527519 0,00109994 i03.16163373 0,00117088 I03,10446859 0.0012~639 103.04356479 0.00132678 102.978696~E 0,00141235 102.90962506 C.00150344 I02.83610184 0.001e0040102.75786467 0,00170362 102,67463917 ~.C~1~1349 I02.586~381~ 0.~C193045 iOZ.49206121 0,0~2~5496 102.3920946~ 0,002|8749 102.28591123 0.00272857 I02,!7316962 0,00247875 I02°05351456 C°00263862 101.92657644 0,00280879 I01.79197106 C,002~8995 101.64929940 0.00~18278 101,498L4728 ~,009~8805 I01.338~8505 0.00~60656 101o16866717 0.0C9~3917 100°98943168 0.CC408677 I00,79989965 0 . 0 0 4 3 5 0 3 5 i06° 59957450 0,00463092 i00,38794119 C.004~2959 I00°164465~7 C°005~4752 99o$2859250 0.00558595 99.67974685 0.005~4622 99.41733069 0,00632972 99,14072361 C,0067~795 98.84928221 C.0C717251 98.5423402~ C.~f763509 98.~19Z0957 0o008|2752 97,87918205 C.CC865170 97.52153256 C.00920968 97.14552~36 C.00980~66 9~,75040959 0.0104~594 96.33544581 C.0H]0900 ~5.89989298 0,011~2547 95,44502103 0 . 0 1 2 9 8 8 1 4 94.96411709 0,013~0001 S4.46247718 C,01426425 93,93730968

109

R POT*R 0.01518420 99.38816845 0,01616349 02,81403010 0,01720595 92.21417011 0.01831564 9!.58769259 0.01949690 90,99961114 0,02075434 90.25085439 0.02209288 89.55828638 0.02351775 88,79473907 0.02503451 88.01904763 0,02664910 87.21008591 0.0283678~ 86,96678642 0.03019798 85.4~816175 0,03214~95 84.57329939 0.03421812 83,62136268 0,03642500 82°63158714 0.03877421 81.60328722 0,04127499 80.5~588494 0.04993693 79=42895721 0.04677062 78,28291459 0.04078707 77.09606828 0,05299806 75.87068224 0.05641614 74.60692429 9°06005467 79.30572496 0.06~9~786 Yl°e6794014 0.068050S5 70.994~3231 0.07243976 69,~84513~6 0.0771117~ 67°7590640~ 0.08208500 66,25784829 0,087~790~ 64.741Z5810 0,09901449 69.19019480 0.09e0194~ 6~.6060~410 0.1059e922 59.~9037664 0.11219689 58.3&509291 n.]194~297 56.67201906 0.12719573 54.97328944 0,I~593528 ~3.25156782 0.14406366 51.51061204 0,!59~5497 49.75525757 0,16324551 47.99090696 0°~7~7739 & ~6.22243916 0,18~981a0 &4.45322727 0,!969!!68 &2.68555079 0,20961~39 40.92167399 0.22~I~016 39,16521287 0,23752082 37.~2]32989 0,2528~960 ~5°69599997 0,26~I4635 ~3°99490727 0°28650~80 32.92221047 0o3049~277 ?0°6803353~ 0.32465247 ~9.070!9901

R

0,3455907~ 0,36787944 0,39160569 0.41686202 0.44974731 0,47296655 0.50289158 0.59526143 0.5697828Z 0.60659066 0.64564859 0=68728928 0.73161563 0.77880078 0.82902812 0.88249690 0.99941306 1.00000000 1.06449446 1.193t4845 1.20623025 1,28402542 1.366837~4 1.45499141 1.54883090 1.64872127 1.75505466 1.86824596 I.o8879747 2.11700002 2,25355479 2.99887529 2.55998946 2.7182~183 2.699595~4 9.0802]685 3.27887377 3.49034296 3°715~507~ 3°95507672 4,210~5726 45.2694561@

POT~R 27.49254858 25,94922555 24°44341332 22°97856019 21,55976270 20,17314923 18.82746929 ~7°51701599 16.24934491 15.0[084134 !3,82572814 12,69444736 ~I.62276721 10,61515692 9°67446214 8.80198929 7,99742098 7°25909833 6.58420085 5.96907991 5.40962398 4.90149389 ~.44041224 4.02228584 3.64336726 3.30035568 2,99044476 2.71133319 2.46108444 2.23799836 2°04003423 ],86520963 1.71089869 1.57428823 1.45246795 1.34274164 1.24278165 1,15074897 ~,06591696 Io00@94417 I.OqO00000 [,00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT Z=105 NUCLEAR OHARGE=I05.,O SHELL (1S1/2) {2S1/2) (2Pl/2) 12P3/2| (351/2) (3Pl/2) (3P3/2) (303/2) (30~/2) (4S1/2) (4P1/21 (4P3/2) (403/2| 1405/21 (4F5/2) (4F7/2) (5S1/2) (5P1/2) (5P3/21 (5D3/2) (5D5/21 16S1/2} (6P1/2) (6P3/2) 15F5/2) (5F7/2! 17S1/2) (6D3/2|

2 2 2 4 2 2 4 4 6 2 2 4 6 6 8 2 2 4 4 6 2 2 4 6 8 2 3

TOTAL 105

R 0,~0000129 0°00000137 0.00000146 0, e0000155 0, C0000165 0,00000176 O, 000C0167 0,00000199 0,00000212 0,00000226 0,~0000241 0,~1000025J5 0`00000273 0`00000290 0,00000309 0,00000329 0,00000350 0,00000373 0.000003~7 0.00000422 0.00000450 0. C0000479 0.00000509 0.00000542 0. C~C00577 0,00000614 0,~000G654 0,00080696 0,00000741 0°~0000788 0,0000C840 0,00000894 0°C~00~952 0,00801013 0.00001078 0.00~01148 0,00001222 0.0000130~ 0,00001385 0*00001474 0,0£001569 0°00001670 0,00001778 0,06001893 0,0£002015 0.00002145 0,00002283 0`C£002430 0,0~C02587 0°0~082754

RADIUS= 7°0388

FERMI

SURFACE THICKNESS=O,5666 FERMI

ENERGY EIGENVALUES RY~EERG$ E L E C T R O NVQLTS 1 , 1 8 8 2 3 9 7 3 0 04 1,61663580~ 05 2 , 3 4 8 5 5 7 3 9 0 03 3 , 1 9 5 2 8 2 7 8 0 (~ 2,28351788~ 03 3, I0679471~ 04 1°722049270 03 2,34289569~ 04 6°193546860 02 8,426506310 ~3 5,~77719690 02 7,99681398~ 03 4°5368£654£ 02 6,17246140~ 03 4°034337240 02 5,48883685~ ~3 3°784605540 02 5,15179043~C3 1,]08209738 02 2,32407058~ C3 1,55613284~ 02 2 ° I 1 7 1 6 6 4 1 0 03 1,182312670 02 1,60857185C 03 9°415763960 01 1 , 2 8 1 0 4 2 9 3 0 03 8,76984412~ 01 h 1 9 3 1 6 3 6 0 ~ 03 5,589656560 01 7,604895440 02 5,403533170 01 7.35166899~ 02 4o132817890 01 5,622822730 02 3,4758~9~98 Ol 4,728942540 02 2.458640780 01 3,345054550 ~2 1,49119546~ 01 2,028816160 02 | . M 1 6 3 4 4 2 0 01 1.825333880 02 6.540776910 O0 8,89892321~ C1 4o412312010 O0 6,003082860 C1 2 , 6 4 8 8 5 2 0 3 0 O0 3 , 6 0 5 2 0 ~ 1 9 0 01 2 . 3 8 3 4 6 6 3 4 0 O0 3 , 2 4 2 7 7 7 4 7 0 01 2 , 1 1 9 4 3 9 8 8 0 O0 2 , 8 8 3 5 6 1 5 4 0 01 5.864806770-01 8 , 1 1 5 2 9 8 5 6 0 00 4.440012690-01 6,040770470 O0 7 , 9 3 7 8 3 0 4 1 0 04

FET~a 1,46299503 1,55734376 1,65777~14 1,7~468428 1,87848550 1o99962396 2,12857242 2,26583399 2,41194413 2,56747271 2,73302616 2,9¢92~980 3,0~83036 3,29649852 3,50903175 3~¥3525721 3,97685489 ~,23236088 4,50517089 4,7~554391 5.10460612 5,43355498 5,78366354 6,15628501 6°55285749 6°97~90900 7,42406263 7,90204201 8°41067694 8.$5190914 9.52779832 10,14052820 10,79241273 11,~8590230 12,22358990 13.0~821712 13,84267982 14.73003392 15,67349913 16,67646380 17,74248716 18,87530060 20,~7880701 21.357077~9 22,71434506 24,15499%27 25.68354600 27°30463601 29,02298591 30°84336477

RADIAL EXPECTATION VALUES (BOHRUNITS) II(R~R~R) 11R R R*R R~R*R*R ~,0 159,37067 0°0110471 . 7 5 3 9 0 0 - 0 4 9,294180--08 0,0 41,80956 0 . 0 4 5 3 6 0 2 . 5 1 5 8 1 0 - 0 3 1,161690-'05 0,0 42°07927 0.035791 1,661798-03 6.257630-06 5,822340 04 26,68320 0,047964 2,808970-03 1.557740-05 0°0 14.91653 0°119073 1.641020-02 4.125500-04 G,O 14,89594 0°110630 1.44476D-02 3.374250-04 1°538428 04 10.78984 0,132306 2.039740-02 6.519380-04 ~,782530 83 I0,69902 0,113080 1,501650-02 3.968240-04 1 . 9 5 2 8 1 0 02 10.00432 0°1191921,655620-02 4,730620-04 0.0 6°39819 0.255689 7.402380-02 7,834960-03 0.0 6,30930 0,251578 7,228430-02 7.645220-03 4,388240 03 4.90538 ~,291900 9.683520-02 1,356640-02 7o67734D 02 4°74018 0,283955 9,287390-02 1,313610-02 5o21215D 02 4.49342 0°295156 1,00113D-01 1.51961D.'02 1.39157D ~2 4,27309 0 , 2 7 5 2 9 1 8,771540-02 1.312530-02 1,275~60 ~2 4.18047 C.280571 9.095950-02 1,405350-02 0,0 2,93731 0,512460 2,9~9680-01 1.203560-01 0.0 2.83207 0.523832 3,08549~-01 1.346980-01 I.[8~310 O~ 2°28455 0.606693 4,133270-01 2,42053~-01 Io820600 02 2,07361 0,652053 4,82530~-01 3,456500-01 Io207970 02 1.97151 0,678975 5,230990-01 4,071550-01 ~o0 1.24936 1.097715 1,345450 O0 2.584360 O0 0,0 1.13091 1.197507 1,610640 O0 3o82381~ O0 1o88~31~ 02 0,89170 1 , 4 5 7 3 0 3 2 . 3 9 2 0 8 0 O0 8 . 6 3 0 ~ 8 ~ O0 2 , 0 6 3 ¢ 0 0 01 1,52881 C.859417 8 , 7 6 4 4 8 0 - 0 1 1 ~ 3 0 7 7 ~ O0 1,83~870 01 1,48586 0 , 8 8 3 4 7 8 9 , 2 8 5 5 4 0 - 0 1 1o629210 O0 0,0 0,41184 3 , 0 9 8 9 6 8 1 , 1 0 0 7 9 0 01 2 , 0 0 2 9 4 0 02 1o298310 01 0,58090 2 , 2 6 3 2 0 7 6 , 2 0 4 1 1 ~ 00 8 . 2 0 0 9 9 0 01

1.07996564~ 06

R POTIR 0,00002931 32,77053916 0,00003120 34,8C92090~ 0,00003322 36,~392~54 C,00003536 39°238~9300 0,00003764 41,63833112 0,00004007 44,16532504 0,00004265 46,82262260 0,00004540 49,61189132 0°00004833 52,53~51820 0,00005144 55°58624183 0,00005476 58,76670246 0,0.00-0582.9 6/°(16889362 0,00006205 65°48349551 0,00006606 68,98706787 0,00007032 72°59107859 0,00007~85 76,2407419a 0,00007968 79,91365261 0,00008482 83,5682190~ C°00009029 87°15196364 0,00009611 90°5~990900 0,00010231 93.83362265 0.00010891 96,762283~4 0.00011593 99,28866345 0,00012341 101,324916~7 0,00013137 I02.82198308 0,00013984 103,80314083 0,00014886 I04,~6966404 0,00015846 104,65866562 0,00016868 10~,7~018764 D,00017956 ]04°84212459 0,00019114 I 0 4 . 8 5 7 ~ 2 ~ 8 0.00020347 10~.85~52677 0,00021659 I04°850~20~7 0,00023056 I0~°84151574 0,00024543 104o83066871 0,00026126 I04°8188155~ 0,00027811 104,80605751 0,00029604ICW,79238269 0,00031514 104.777~4237 0,00~33546 I0~.76207~87 0,00035710 I0&.74531212 0,00038013 104.72738113 0,00040%65 I04,7~820415 0,00043074 I04,6676~848 0,00045852 104,86577620 0,00048810 I~4.6~234386 0,00051957 I04°E1720219 0,00055308 104.59054579 0.00058876 I04,561~6278 0.00062673 104.~3143448

R POT*R 0,00066715 104,49883507 0 , 0 0 0 7 1 0 1 7 104.4640311.g 0.00075598 104.42688163 0°00080473 1 0 4 , 3 8 7 2 3 6 9 2 C,0CC85663 1 0 4 , 3 4 4 8 3 8 9 8 0,CC091188 104,29982071 0,06097069 104,25170564 0,00103330 1 0 4 . 2 0 0 4 0 7 5 3 C , 0 0 t 0 9 9 9 4 104,14573000 0°0¢117088 1 0 4 , 0 8 7 4 6 6 1 2 C.CC124639 104,02539811 0°CC132618 103,959296~1 C,00141235 1 0 3 , 8 8 8 9 2 1 8 7 C,00150344 103,81~02042 0,00160040 103,73432772 0,00170362 103°64956637 C°00181349 103,55944.613 0,00193045 103,46366365 0.00205496 103,36190218 0.00218749 103.25383138 C,00232857 I03.13910704 0,0C247815 103,01737085 C°00263862 102,88825021 C.00280879 102,75135789 0.002~8995 102,60629182 0 , C ~ 1 8 2 7 8 102.45263474 0,C¢338805 I02,289~5382 0.00360656 102°11780021 C.C~383~17 101.93570852 ~,0C408677 101,74319620 C,00435035 101o53976279 C.00463092 I01,32488918 Co0C4~2959 I01°0980364~ C,00524752 100.85864537 ~,0~8595 I00.6061350~ C.00594622 I00.33980246 C.@06~2972 100.05932139 ~.00673795 99,7637~265 C,CC717251 98.45249413 C.0£7E3509 99,1248820~ 0,00812752 98.7801~314 GoCC~65170 98.41769769 t,00920968 98.03665447 C,CC980366 97.6363~623 0.0104~594 97,21593627 0.01110900 96,77~77450 Co011~2547 96,31210233 0,01258814 95,82720365 C,C~340GOI 95.31937093 0,01426413 94.78789388

110

R 0,01518420 0.01616349 0.01720595 0,01831564 0,01949690 0.02075434 0.02209288 0.02351775 0,02503451 0,02664910 0.02836782 0,03019738 0,032!~495 0,03421812 0,03642500 0,03877421 0°04127493 0,04393693 0°04677062 0.04978707 0,05299806 0,05641614 0,06005467 0,06392786 0.06805085 0,0724~976 0.0771~[72 0.08208500 0,08737903 0.09301449 0.0990134~ 0.i0539922 0,!1219689 0, I1043297 0.12713573 0.18533528 0,14406566 0.15335497 Q*16324551 0.17377394 0,18498!~0 0.1969~168 e.20061~39 e.22313016 0o23752082 0.25283960 0°26914635 0.28650480 0.30498277 0.32465247

POTtR R 94.23204170 0.34559075 0,36787944 93,65103975 93,04404654 0,39160563 92.41013605 0,41686202 0,44374731 91.74829216 91.05741810 0.47236655 90.33635969 0,50283158 89,58393920 0,53526143 88.79898989 0*56978282 87.98038871 0,60653066 87.12707624 0*64564853 86.2380692/ 0.68728928 85,31245935 0.73161563 0,77880078 84,34941129 83,34816091 0.82902912 82.30802659 0,88249690 81,22844360 0,93941306 1,00000000 80°10901669 78,94960148 1.06449448 77.75036656 1,13314845 76,51182923 1o20623025 75.23~78262 1.28402542 73.92012994 1.36683794 72,56864426 1.45499141 1,54883030 71,18077527 69.75664372 1,64872127 68.29620253 1.75~05466 66.79@56186 1.86824596 1,9887~747 65.26721063 63.70015347 2.11700002 62,09982588 2.25353479 60,~6791720 2.39887529 58.80625927 2°55358946 57.11673e74 2.71828183 55.40159560 2.89359594 53,66371871 3.08021685 51.9c71141~ 3.27887377 3,49034296 50.13681700 ~8.35817761 3.71545074 &6.57577816 3.95507672 4.210|5726 44.792653~3 &3.01100376 45.26345618 ~1.23334~27 39.4636711~ 37.70741918 35.97052447 3&,25836997 32.5746060~ ~0.92122640 29.29900118

POT*R 27.70891019 26,15331229 24,63572698 23,15933320 2h72444492 20.32862365 18,96888667 17,~445149 16,35794982 15.11454762 13.92081516 12,78316404 11,70704726 10.69647881 9,75377262 8,87969671 8,07343322 7,33289219 6.85496383 6,035?64?5 5.47122356 4,95710665 &.48939009 4.06434055 3.67862594 3,32935792 3.01404926 2.73053786 2,47678787 2,25070628 2,04996687 1,87195339 1.71383659 1.57272799 1.4458861[ 1.33086944 1.22563263 1.12861479 ~,04208362 1.00150328 1.00000000 1,00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

EL~MEMT Z=106 NUCLEAR CH~RGE=I06,0 SHELL (1SI/2| (2S1/2) {2PI/2) (2P3/21 (351J2) (3P1/2| (3P3/2) (303/2) {305/2) (451/2| (4P1/2) (4P3/2) (403/2) (4D5/2) (4F5/2) (4F7/2) (5S1/2| (5P1/2) (5P5/2| (5D372) (5D5/2) (651/2} (6P1/2) (5F5/2) (6P3/2) (5F7/2} (7S1/2) (6D3/2)

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 4 8 2 4

TOTAL 106

R 0.000~12g 0.00000137 0. CC000146 0. C00~0155 O, 00000~65 0,0000~176 0.00000~87 0.000~0199 ~.C~000212 0.~0000226 0,00000241 0=~000~256 0,00000273 0.600002~0 0.6~000309 0.~0C0~32~ 0,00000350 0,00000373 0, C~0003~7 0,00000422 0.~0~f0450 0.0000047g 0.00000509 0.00~00542 0°00000577 0, C0000614 C.C0000~54 0,000CC6~6 0.00~00741 0.00~CC789 0, C ~ C C 8 4 0 0, C~C008~4 0.00000952 0.00001013 0.CC001078 0,00001148 0,00001222 O. GOCOI301 0,000013E5 0.00001474 0oCCC01569 0, C00C1670 0,000~1778 0, CC0018~3 0.00002015 0. CCC02145 0,~0002283 0,~0002430 0.00C02587 0,~0002754

~AOIUS= 7,2998 FERM| SURFACE THICKNESS=0.5666 FERMI

E~ERGY EIGE~VALUES RY£SERGS ELECTRE~ VOLTS 1,2178093500 4 1,65686E16~05 2,4172367~D 03 3.28872304004 2.3518q800D03 3,19q82779EC4 1,76091613D 03 2.9957792)C C4 E,392~86740 C2 8,697850258 03 6,07322427~ 02 8,262803820 C3 4o65881133~ 02 6o33845257U ~3 4,14853218D 02 5o64420249~ 03 3.88~680650 02 5 o 2 9 2 0 3 9 4 ~ 03 1o77354~780 02 2,412967680 03 1.~1~748070 02 2,20238~328 03 1,222802450 02 1,663781860 03 g.776~10700 01 1,33017926~ 03 9 , 0 q 8 1 2 8 7 1 0 01 1,237827710 09 5.860367780 01 7,973208170 ~2 5,E6387479~ 91 7.70587157~ C2 4,~38q4210001 5.90326~900C2 3.665450720 01 4.986955670 02 2,57020936~ Ol 3,509091718 C2 1.588470918 01 2,15844127~ 02 1,42716~440 01 1,94170804~ 02 7,034275280 O0 9o57934255t 01 4.~1061999~ O0 6,544992820 01 2o86~520800 O0 3.904081380 0] 2.8668~5370 00 3o90049~440 01 2,577771450 O0 3,507135390 CI 8.35606~25~-01 8o647610850 00 5.17978187~-01 7.047248830 00 8 .1 4 2 4 0 635D 04

~CT~ 1,42803803 1,52013280 1,61816598 1°72252033 1,83360922 1.95184825 2,07771691 2,21170~36 2.35432134 2.50613516 2,66773686 2.839~5~48 3,02285~45 3.21775920 3.42522079 3,64604890 3,88110276 4.13129648 4,3~760240 4,~8105475 4,98275343 5.30386805 5,64564218 6,00~3S781 6,3~654003 6.80856198 7.247~4993 7.71368871 8,210~6724 8.73868432 g,30095459 g,8~921463 10.53572916 11.21289733 11,~3325890 12,69950089 13,51446260 14,38174222 15,3C270151 16,28247030 17.32394994 18,430~1547 19,60691605 20,85627323 22,183~7642 23,591674~3 25.08656505 26,67237304 28.35382944 30,13573628

RACIAL EXPECTATIOM VALUES {BOHRUNITS) I/(R*R*R) I/R R R*R R~R~R*R 0°0 i~2°72780 0,010867I,70078~-04 8.78411D-08 0,0 42.82468 0.044599 2,4~4~3~-03 ~o09086~-05 0°0 43.16062 0,03510~ ] , ~0[90t-03 5.R&294D-06 6oC~659t 04 26.~8569 0,047440 2,74836t-03 1.49190D-05 C.0 15,24637 6,!17201 1.540510-02 3.~7863t-04 0.0 15.~4090 0,!08786 !.397850-02 ?.~6256D-04 1,60222D O~ i0,926~5 0.130747 1.9923~t-02 6.22076D-04 2o900120 03 i0.85544 0°111687 I°46504D-02 ~.77764D-04 2.019820 03 I0.I1753 0.117851 1.61~48D-02 4,51935D-04 0.0 6,53523 0,251560 7.16659~-02 ~° &=12t-03 C,O 6,45055 0.247317 6. e7~4D-02 7,1~44~D-09 4.59251D C3 4,97629 0,288030 9,42924~-02 ~.28989~-02 ~.05630D 02 4o8114b 0°279910 9.02501~-07 1.239710-02 5.&246eD 02 4.55e17 0,291152 9°741270-02 ].43771~-02 !o453~3D C2 4,33784 Co27~034 8,4~757~-02 1,22907~-02 1.3~0060 02 4,2~207 0o27632& 8,?17200-02 I0~1740~-07 0,0 ~.00465 0,503052 2o832~90-0! I,!1699t-01 0,0 2,90084 Q,513598 2.96676D-01 1.24383t-01 1.25039D O~ 2,52582 0.598691 3,9o782~-0! 2.261&&C-01 !.938590 02 2,11665 0o690409 4063858~-01 ~ o ~ 5 5 3 ~ - 0 1 Io27457D 02 2,011CO C.666065 5.032190-01 3o75665U-01 0o0 1,28774 1.009134 1.27575~ O0 2o3~565D 00 0.0 1,17082 1,161415 1,51385~ 09 3036031~ O0 2o25143t 01 1,58317 0.827641 8o087540-01 ],106560 00 2.06138D 02 0,91986 1.415507 2o25459D O0 7o620450 O0 2,00848D 01 1,53&~G Co849807 8,543~8~-01 ~o39932t O0 C,0 0.43020 2.97~163 1,012530 0[ Io6~098t 02 1,536~4~ 01 0,61856 2=116280 5o3~469~ O0 5.~6168t 0~

1°10779881~C6

8 POT~R 0.00002931 32.02292347 0,00003120 34,02C19247 0,00003322 36,1~224431 C.00003536 38,36958884 0,00003764 A0.718429~7 0,00004007 43,20052198 0,00004265 45,81299634 0.0000~540 48.55813750 0,00004833 51.4371157~ 0,00005144 54.44985461 0,00005476 57,59382505 ~,~0095829 60=844548~4 0,00006205 64,25499963 C.00006606 67,75383~65 0,00007032 71,34539035 0*00007485 75,00830438 0,00007968 78,714321q5 0,00008482 82,42677201 0°00009029 86,0~887812 0.00009611 89,671~6739 0.00010231 93,07390128 0,00010891 S6.21856005 0.00011593 99,00834422 0,00012341 I01,3~378948 0,00013137 103.14619830 C,00013984 I04,3~438680 0.00014886 105,1535767& 0,00015846 I05.55713781 0.00016868 I05,74609196 0,00017956 105.82387908 C,00019114 I05.849~2306 0,00020347 I05,85317612 0,00021659 105,84776165 0,00023056 105o83860772 0,00024543 I05°82760724 0,00026126 I05o81584o37 0,00027811 /05,802~6244 0,00029604 105.78873321 0,00031514 I05,773816~7 0,00033546 I05,75785202 0,00035710 105,74076919 0,00038013 105.722~9412 0,00040465 I05.702~4758 ~,00043074 105°88204528 0,00045852 I05,659E0765 0,00048810 105o835804~9 0.00051957 I05.61027974 0°00055308 105,58300108 C,00058878 ~05.55385~65 0,00062673 105.52273471

R POT~R C,00066715 105,48949827 0,00071017 105,45401476 C,0C075598 i05,41614063 0,0~080473 I05,37572~0~ G,0008566~ I05,33260440 C.0CC~1188 I05,2866120~ 0 , ~ 0 ~ 7 0 6 9 I05.23756801 9,001~3330 I05,18528323 0,00109994 105.12055862 0.00117088 I05.07018446 0,00724639 105,00694011 ~.00132678 I04°93~59362 0,001~1235 i04,867g0143 ~,00~50344 I04,79160801 0.0C160040 I04,71044555 0.00170362 104.62413367 C.00181349 I04,532379!7 0o0{I~3045 104o43487570 C.00205496 I04,53130356 0.00218749 i04,22132~43 C,00232857 I04.1046061~ 0,00247875 103.98077248 0,~0263862 i03.84945283 C.00280879 103.71025702 0.~C298995 I03,56477q98 0,00318278 I03,40660136 C.CC~38E05 103,24128520 0.0~36065b 103°~6637938 C°06383917 i02,88141506 C,00408677 102.68590608 C°CC&35035 i02.479348¢5 0°00463092 102.26121780 0,CC492059 102o0309714~ 0,00524752 101,788~4639 0.0~558595 i01.53185514 0.C~5~4622 I01.26178980 C.00632972 I0~°97721848 0,00673795 I0~ob7748621 COCC717251 130,36191514 0,CC76~500 I00.0~980618 C°0C812752 99,68044083 C.00865170 9~,31308532 0,CC920968 98,926~9516 C,CC~80366 98,5214209~ C.01043594 98,095b~5~0 0,011~0~00 ~7,64883668 0,011~2547 97,IS035675 0,C]2~8814 9~°68~45698 ¢,0!340001 ~6°17542448 0°0]~6423 95.~37538~6

111

R 0.01518420 0,01616349 0.01720595 0,01831564 0,01949690 0.02075434 0,02207288 Q,0235177S 0,025034SI 0.07664910 0,02836782 0.030~97~S 0.032~4495 Q.03421812 0.03647500 0.03877421 0.04127493 0.04393693 0,04677062 0,0407~07 0.05299806 0o0564161~ 0°06005467 0°06~92786 0.06805085 0°07243076 Q°07711172 0,08208~00 0o08737403 0.0930~449 0°09001341 0,~0539922 0,~!21~68~ 0.!1943297 Q,!2713573 0,13533528 0.~4406366 0°!53354o7 0,1692455] 0°17~77394 0.~8498140 0,I4691168 0°20961!39 0.223~3016 9.2~752082 0.252S3960 0,26~6~5 0,2865~480 0.30498277 0°32465247

P~T*R 95.07505299 9&,48716958 o3.87301~47 93.2316467~ 92,56200667 91.86297915 qi.13334405 @0,37206602 89,577S2779 88.74956057 87,88621092 86.98680067 86.05042406 85.07624622 84.0635e981 83°01152057 81.9!974800 80,78782238 79,61564740 78,40344897 77o15179~97 75°86148322 74,53~38437 73°16817621 7[.76619770 70.32749250 68°85200~57 67.~3990549 65,7o17e574 64.70874817 62°59229997 eO.g&414&92 5e.266~4277 57,560221[Q 55.82874740 54.07483@89 52°30275594 50.51767404 4~,77~e4082 &6.92%49687 45.[3~39090 43°~357739! ~1.544~0902 39.76150886 ~°9~295937 36,2~448740 34.52110545 32,875~7730 3~,16072259 29,5260750~

R 0.34559075 0.36787944 0.39]60563 0,~1686202 0.&437473! 0,47236659 0.50289158 0,53526149 0,56478282 0,60659066 0.64564853 0.68728428 0,73161563 0.77880078 0.82902912 0,8824~690 0,93941306 1.00000000 1,06449446 !,13314845 1.2062~025 1,28402542 1.36683794 1,45499141 1,54883030 [,64872127 i.75505466 I,S6824596 I°48873747 2.I1700002 2°25353474 2°39887529 2.~5~589~8 2.71828183 2,89~9959~ 3,~802~68~ 3,27887377 3.49034296 3.71545074 3°95507872 &5.263~56~8

POT*R 27.92334788 26.35542352 24.82601953 23.33785511 2].89043673 20.48095226 19o10691300 17,76854065 [6.469464o4 15.21548101 14.01334337 12~86930404 IIo78R41588 I0.774[9735 9.8284329~ 8.95138917 8.1~181723 7.39729202 8,7144@055 6,08954909 5,51842568 4,99716308 4°52206315 4.0897751g 3,69733223 3.34212923 3.02781|6X 2.73416~84 2,47641582 2.24764949 2°04371498 I,86227964 1,70045~57 1,5554166~ I°42458938 1.30570659 I°19690414 1,09675267 1.02007437 1°00000000 !.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT Z=107 NUCLEAR CHARGE=107oO SHELL (IS1/21 12S1/21 (2P1/23 (2P3/21 I~$1/23 (3P~/2! (303/2| (303/23 (305/23 14S1/23 (4P1/23 14P3/2| {4D3/2| (405/2) (4F5/2) (4F7/23 15S1/2) (5P1/2| 15P3/21 (503/23 (505/23 16S1/21 (601/2| 15F5/2| (6P3/23 (5F7/2| (7S1/21 {6D3/2| (605/21

Q 2 2 2 4 2 2 4 4 5 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 4 8 2 4 1

10TAL ~07

R 0,00900129 0.00000137 0.00000166 0.00000155 0=000001E5 0. C0C00176 0.000CC187 0=00000199 0~00000212 0.0000022~ O.eOO~QZ~d 0.00000256 0.~0000273 0.00000290 0~00000309 0.00000329 0. e000~350 0.0000~373 0.~0000397 0.00000422 0.000~450 0.000~0479 0.~0000509 0.~0000542 0.00000577 0.~£C00614 0.000~0654 0.00E~5~6 0.00000741 0. C0000789 0. C~CCC840 0, f ~ 0 0 0 8 ~ 4 0.000009~2 0.00~01013 0.00001078 0.00001148 0. C0001222 C.00001301 0.00801385 0.000014~4 0,00001569 0.00001670 0.00C01778 0.000~1893 0.~0002015 0.00~0214~ 0.000022~3 0.60002430 0°000t2587 0°000027~4

R~CIUS= 7~2998 FEFMI

SURFACE T~ICKNESS=0.5666 FERMI

ENERGY EIGENVALUES R¥CEERGS E L E T R C ~ VOLTS 1 , 2 4 8 2 6 2 7 6 0 04 1 . 6 9 8 2 9 8 9 3 0 05 2.48829449D 03 3 . 3 8 5 3 9 9 3 0 0 C4 2.422360579 03 3 , 2 9 5 6 9 4 2 3 6 04 1 . 8 0 0 2 7 9 7 1 0 03 2 , 4 4 9 3 3 4 5 5 0 C4 6,59~45638~ 02 8 . 9 7 8 7 5 8 3 9 9 C3 6 . 2 7 5 0 0 3 0 6 0 02 8 . 5 3 7 3 2 ~ 9 1 0 03 4 . 7 8 3 0 1 8 4 8 0 02 6.507~40140 03 ~ , 2 6 4 8 7 3 6 3 9 02 5 , 8 0 2 4 8 8 ~ 2 0 03 3 , ~ 9 4 5 4 4 0 5 0 02 5 , 4 3 4 6 9 7 0 2 0 03 1 , 8 4 1 5 2 1 8 5 ~ 02 2 , 5 0 5 4 4 5 7 2 0 03 1.683750420 02 2 , 2 9 0 7 9 2 9 6 0 C3 1 , 2 6 4 5 8 5 9 0 0 02 1 , 7 2 0 5 0 7 0 5 0 03 1 . 0 1 4 8 9 1 9 0 0 02 1 , 3 8 0 7 9 0 8 7 0 03 9 , 4 3 5 9 9 2 8 8 0 01 1,28379~140 ~3 6.140495620 01 8 . 3 5 4 3 2 8 5 1 0 C2 5 , 9 3 3 2 2 1 5 6 0 01 8 , 0 7 2 3 2 ~ 9 2 6 02 4 , 5 5 6 6 2 6 7 3 £ 01 6°199427360 02 3.865798270 01 5 , 2 5 9 5 3 4 5 3 0 02 2 , 7 0 6 0 7 2 5 2 0 01 3.68169285~ 02 1 . 6 8 7 7 9 1 6 1 0 01 2 , 2 9 6 2 9 1 1 2 0 O~ 1 , 5 1 8 2 6 0 0 9 0 01 2 , 0 6 5 6 3 8 3 9 0 02 7.577083730 O0 1 . 0 3 0 8 6 4 9 7 0 02 5,2537~575D O0 7 , 1 4 7 8 2 4 2 8 ~ C1 3.410119350 O0 4.63956968~ Ol 3 o l 1 0 5 6 4 8 5 0 00 4 . 2 3 2 0 1 6 7 9 ~ C1 3 . 0 8 9 0 9 0 0 8 0 O0 4 , 2 0 2 7 9 9 ~ 3 0 01 6,844908050-01 9 . 3 1 2 7 0 2 7 5 3 CO 6.116329660-01 8.32144~990O0 4.722401319-01 6 , 4 2 4 9 6 8 6 5 ~ O0 8 , 3 5 1 6 9 4 6 6 0 04

PETtP 1,44150660 1=53446997 1.63362775 1.73876632 I.85¢89668 I.97025715 2.09731294 2.23256006 2°37652617 2.52977284 2.~9Z89768 2.86653667 3.05135659 3,24810756 3,4§752583 3.68043668 3.91770746 4.[7026088 4.439078~8 ~=~25Z0~ 5.02~74836 5.35389158 5.59888916 5.06607555 6.456869~2 6.87277705 7.31540060 7.786&4C49 8.26770250 8.82110335 ~.3~867667 9.99257920 I0.63509701 ii.31865188 12.0458C763 12.81927632 13.64~92432 14.51677801 15.447028~5 16oa3603838 17.48T34067 18.60464553 19.79~83641 21.05297879 22.3922~558 23.81417901 2~.32316806 26°92393234 28.62124706 3C°419~5955

RADIAL EXPECTATION VALUES (80HRUNITSI IlIR~R~R) I/R R R$R R*R*RtR 0.0 166.29725 G.010687 I. 64844~-04 8°29608D-08 0.0 43.90115 0.043840 2.35566~-03 1.023610-05 0,0 44°29345 ~.034420 1.543640-03 5.453040-06 6.257420 04 27.28931 0.046925 2°689550-03 1.429380-05 C.O 15.59279 0.115~43 1.541170-02 3.644900-04 C.O 15.59983 0.I06964 1.352300-02 2o963600"04 1.668310 04 11.06414 0 ~ t 2 9 2 2 0 1o946420-02 5.93839~-a34 ~.02195D 03 10.97249 0.110323 Io429640-02 3.597890-04 2.~88420 O~ 10.23082 0.1~6540 1.582570-02 4.319720-04 0.0 6°67780 0.247483 6.937560-02 6.882760-03 0.0 6.59652 0,2431306°754480--02 6°677130"03 4.804880 O~ 5.04754 0.284252 9°18~270--02 1.219550-02 8,451038 02 4.88505 0°275959 8.77305D-02 1,170810-02 ~.643280 02 4.61899 0.287253 9.~61920-02 I°36123~-02 [.51816~ 02 4.40256 0.26691] 8.236530-02 I°15225t-02 1.366~50 02 ~.30358 0.2722~2 8.55~620-02 ~.236390-02 C.O 3.07419 0.493826 2.730090-01 1.036760-01 C.0 2.97149 0.503620 2°852280-01 1.149~20-01 1.319~90 03 2.36737 0.586968 3.866320-01 2.11486~-01 2.058650 02 2.15996 ~.627193 4.461740-01 2.93950~-01 1.343860 02 2.05069 0.653591 4.84363U-01 3.470440-01 0.0 1.32757 1.041309 1.209700 00 2o07499~ 00 C.O 1.21212 i.[26630 1.423470 00 2o955500 00 2.44768~ 01 1.63654 0.79885~ 7.502750-01 9.98454~-01 2.252540 02 0.948~3 1.374985 2.12525~ 00 6°729940 O0 2.133470 01 1.59260 0.819476 7.906870--01 1.119290 O0 0.0 0.45016 2.846889 9.27043D O0 1.409740 02 1.807580 01 0.65697 Io986298 4.678190 O0 4.261210 O~ Io0~6129 01 0.59863 2.188739 5.?74190 O0 6.987030 01

~ , 1 3 6 2 7 ~ 1 1 6 ~6

R 0.00002931 ¢.00003120 0.00003322 0,00003536 0,00003764 C.0C004007 0.00004265 0.00004540 0~00004833 0.00005144 0.00005476 0,00005829 0,00006205 0.00006606 0,00007032 0.00007485 0.00007968 0.00008482 0.00009029 0.000096~I 0.00010231 ~.0001089~ 0.000~1593 0.000~2341 0.00013137 0.000~3984 C.00014886 0.00015846 0°00016868 0.00017955 ~°00019114 ~.00020347 0.0002|659 0*00023056 0.00024543 0.00026126 C.000278~I 0.0002960& 0.00031514 0.00033546 0.000357!0 0.00038013 0.00040465 0.00043074 C.00045852 0.00048810 0.00051957 0.0005~308 0.00058876 C.00062673

POTtR 32.32494527 34°34105091 36,47302165 38,72541023 41.I0245957 ~3,607960~6 46.24507311 49.01610520 51.92223222 54.96318115 58°|3680067 61.438~7011 6~,66098722 68,39282669 72,01824444 75.71569702 79.4~665806 83.20411033 86=91083588 90.51760803 93.95160739 97.12590147 99.9&I~747~ I02.29940897 I04°I1877904 I05.3786~573 ]06.144~5~I i05.5~2~06~4 106°742~7~%~ 106.821225~B I06o847240~ I06°650~4514 106.84528858 I06.835~4910 I06.82461770 106.81254907 I06°79931254 I05.78511428 I06o76990fi~5 106.7~363228 106o736215tC I06.71~8089 I06.69764916 I06°67633~5 i06.6~3~z3~8 I06.629182~1 I06.60314601 I06.57~32~E~ 106°5~9605q7 106°513~6354

R O.00066715 0,00071017 0.0E075598 C,00080475 0.00085603 0.00C91188 C.000~7069 0.00103330 0.00109994 0.00117088 0.00124639 0.00132678 C.00141235 0.00150344 C,0¢160040 0.00170362 0.0(~81349 0.06193045 0.00205496 0.00218749 0.00232857 0.CC247875 0°CC263862 C.00280879 C.00298995 0.00~]8278 0.0C338805 C°00360656 C.00383517 C°00408677 C.CC435035 0.fC463092 0.00492959 0.0t524752 0.005~8595 C.0t50462~ 0.0~632972 C.0f673795 C.60717251 0.06763509 C.00812752 0.00865170 0.0C920968 C°CC~80366 0.01043594 CoC~IIO%OO 0.~11~25~7 C.61258814 C°CI740001 C.C1426423

POT*R 106,47996840 106.44378272 106.40516065 106o36394791 I06.319981~8 106,273C8916 I06°22308926 i06.[6979018 I06. I1299006 106.052476&2 |05°98802582 105.91940346 105,84656292 105.76864577 105.68598135 I05.59808637 ~05.50466475 105.40540727 105.29999138 I05.~88~809~ 105o05932587 104o94336220 iC4.80981!4~ i04.66828072 I04.518~6~94 I04°35963186 104.19165148 104.0139655~ 103.82610179 103.6275705~ 103.41786376 i03°19645390 i02.96279334 i02.716~1319 102.45642241 102.18250707 I01.89392986 101.5~00300~ 10i.2701243~ 106.93550823 i00°57945856 130.20723768 99.61669821 99°4052~904 98.97406154 98°5216747~ 9~.0473906] 97.5505!192 97,0302~54~ ~6.486C[705

112

R 0o01516420 0,01616349 0,01720595 0,01831564 0.01949690 0.02~75434 0.02209288 0°02351775 0.0250345[ 0.02664910 ~.02536782 0.03019738 0.03214495 0,03421812 0.03642500 0.03877421 0.04127~93 0.04393693 0.04677062 0°04978707 0.05299806 0.05641614 0.06005467 0.06392786 0°06305085 0.07243976 0.0771~172 0°08208500 0.3873790~ 0.0930~&&9 0°09q01341 0.I053c922 0.~1219689 0o!194~297 0.127!3573 0.~3533528 0.14&06366 0.15~3~97 0o16324~51 ~.]7377~94 0.~8&q8~40 0.19691168 C.20~61139 0.2231~016 0.Z3752092 6.25287960 Co26~1&655 0°28650&S0 t.~OL98277 0.32465247

POT*P 95.91691160 95,32215775 94.70085778 94,05202588 93,37458992 92,667%0806 91.9292963] 91.15906357 90.35554343 89.51762194 88.64425149 87.7~045833 86.78733884 35,80205815 84.77785457 83.71405935 82.61014366 8~.46577934 80°28092119 79°0558S11~ 77.791~7565 76.48770253 75.~623312 79.767363~8 72.35131092 70o8~806265 6q.&0757224 67.8800858~ 66.31629897 64.717407[0 63.0849702] 6].&~073068 59.7~65&336 58.00441870 56.25685646 54.48721781 ~2°70000026 50.c0047540 49°09369748 47.2~358~96 a5.~7264565 49.663161~2 &].85827771 40.06269~85 ~8°28217432 36.522~738~ 3&.78789~80 3~.0914~230 3].L043!092 29.757~68~

R 0.34559075 0.36787944 0.39160563 0,41686202 0,443747~I 0°47236655 0.~02831~8 0.52526143 0.56978282 0.60653066 0°64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.9394~306 1,00000000 1.06449446 ~.~3314845 ~°2062~025 1.28402542 1.36683794 l.&S&99141 1.54883030 I.64872127 I.75~05466 i.9682~596 1.98879747 2.!1700002 2.25~53479 2°~9887~29 2.55958946 2.7~828183 2.8935959~ 3°08021685 ~.27887377 ~o49034296 3o71~4~074 3.95507672 45°2634~618

POT*R 28°14223365 26°56237087 25.02149872 23.52172046 22°06178836 20,63874788 19°25080038 17.89920493 16.58848865 I~.32492722 14.]]531886 12.96565117 11.88051183 10.86289226 9.91404513 9°03375543 8.22038419 7°47|22987 6.78284603 6°15139~44 5°57301684 5.04403660 4.561112~2 4.12126025 3°72182165 3.36038710 3°0~464~58 2.7&236623 2.48077528 2.2&750535 2.03962239 ~.85420526 ].68837665 I.53941049 1.40484338 1.28254~03 1.17076625 i°068~0013 1.00732626 !.00000000 %.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

EL~ MEPT Z=108 NUCLEAR CHARGE=108,0 SHELL (191/2) (291/21 (2P1/2) (2P3/2) (391/21 (3P1/21 (3P3/21 (303/21 (305/2) (4Sl/21 (4P1/2) (4P3/2} (4D3 12 | (405/2 | (4F5/2| (4F7/2) (591/2) (5P1/2) (5P3/2) (503/2} (505/2) (691/2) (6P1/2) (5F5/2| (5F7/2) (6P3/2| (791/2} (603/21 (605/2)

2 2 2 % 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 % 2 2

TOTAL 108

R 3, C0000129 0.00000137 ~.C0000146 0.00000155 0,00000165 0, C0000176 O. C0000187 O. ¢C000199 O. 00000212 0°00000226 0. C0000256 COCCCC0273 0.00000290 0.00000309 0, 00000329 O, 00000350 O. 00000373 0°000003~7 0.00000~22 0.00C00~50 0,00000479 0oC0CCC509 0.00000542 0. C0000577 0,00000614 0,00~00654 0.CCC00696 0. C0C00741 0.00000789 0,000CC840 0,00C00894 0. CCCC0952 0.00001013 0,00001078 0.000011%8 0.C0001222 0,00001301 0. C0001385 0,00001474 0,00001569 0,00001670 0.00001778 0, C0001893 0.00C02015 0.00002145 0,00002283 0°~CC02430 0oC~002587 0.00002754

RADIUS= 7,3085

FERMI SURFACE THICKNESS=0.5666 FERMI

ENEPGY EIGENVALUES RY~EERGS ELECTRCN VOLTS I,27939G700 04 1,7~064~430 05 2,561318210 03 3°484750260 04 2,494896390 03 3°394381390 04 1,8%0112690 03 2 . 5 0 3 5 2 8 5 2 0 04 6 ° 8 1 1 6 7 2 5 2 0 02 9°26748%820 03 6.482730160 02 8,819948860 03 4,9090760~C 02 6,678945220 C3 4o383005490 02 5,963210460 03 4 . 1 ~ 0 8 0 0 3 3 0 02 5 . 5 7 9 2 6 1 8 7 0 03 1 . ~ 1 1 4 7 5 2 1 0 02 2 , 6 0 0 6 1 9 3 7 0 03 1 , 7 5 0 7 7 1 5 7 0 02 2 . 3 8 1 9 7 7 2 4 0 C3 1,307011020 02 1,778227710 C3 1.0527S2490 02 Io432355760 03 9,779553520 01 Io330537600 03 E,%16143480 01 8.742960990 C2 6,207663790 01 8,445712810 C2 4o78123654D 01 6,505015750 C2 4 . ~ 7 3 0 0 2 3 3 0 01 5,541441860 02 2.835289040 01 3,857495790 02 1 . 7 9 1 2 1 1 7 8 0 01 2 . 4 3 6 9 9 7 3 7 0 02 1,610949130 01 2,191744620 02 8°131522330 O0 1,106318010 C2 5,707193780 O0 7,764808350 CI 3 . ~ 6 6 5 9 5 5 3 0 O0 5 , 3 9 6 6 7 2 2 2 ~ 01 3o6~4843090 O0 %,918102470 01 3,350248170 O0 %.558113140 01 7,292221760-01 9°921286470 00 7,03191502~--01 9,567131340 C0 5,412179778-01 7o~63432940 O0 ~ , 5 6 5 1 9 6 3 0 8 04

PETER 1.45337319 1.54710185 1.64687428 1.75308002 1,86613368 I,~8647656 2.11457833 2.25093887 2,39609018 2,5505~846 2.71506615 2,89013478 3,07648637 3.27484710 3.48598953 3,71073566 3,94995998 4,20%59283 4,47562381 4,76410551 5°07115737 5.39796978 5°7~580839 6,11601670 6,51003075 6,92936423 7,37563361 7.85055370 fl,35594523 8,89374082 g*46599097 10,07487032 I0,72268346 II,41187386 12,14502521 12,924872~3 13,75430681 14,63637922 15o57430841 16.57148400 17,63147034 18.75800869 19,95501778 21,22659201 22.576e9696 24,01066120 25,53216377 27,146215~3 28,85763610 30,67131621

RADIAL EXPECTATION VALUES (BOHR UNITS| I/(R*R*R} ~/R R AiR R=R*RtR 0.0 1 6 9 , ~ 8 3 7 9 0.010509 1.597510-04 7.83444D-08 0.0 45.01809 0.043091 2.278690-03 9.603370-06 C°0 45,47613 0.033744 1.487040-03 5.08695D-06 6,485070 04 27.59414 0,046421 2.632460-03 !.369970-05 ~.C 15,95032 0,113512 1.493320-02 3.425180-0& C,O 15,9721~ 0,105168 1.308110-02 2.776750-04 1,736780 04 11.20237 0,127724 1.901950-02 5,671140-04 3o148190 03 11,11022 0.~08987 1.39539D-02 3.&~8200-04 2°158650 03 1 0 . 3 ~ 4 2 0 0 . 1 1 5 2 5 7 1 , 5 4 7 8 2 ~ - 0 2 4°130900--04 C,C 6 , 8 2 4 3 3 C.243481 6 . 7 1 6 3 5 0 - 0 2 6.451490-03 0.0 6 . 7 4 7 0 1 0,239018 6.52968D-02 6,2&1140-03 ~,025700 03 5,11915 0,280561 8.948090-02 I°15729e-02 8,862260 02 4,95455 0,272127 8.530900-02 1.106490-02 5,868160 02 ~o681~0 0.283455 9.232650-02 1 ° 2 8 9 7 5 C " 0 2 1,584310 C2 4°46729 0,262913 7.987520-02 Io08141D-02 I*444150 02 4,36501 0.268225 8.29827D-02 1 ° 1 6 1 6 6 0 - 0 2 0,0 3,14535 C,484819 2,63158~-01 9,627188-02 C,O 3 , 0 4 3 4 5 0,493887 2.743270-0~ 1.06213C-01 1.392050 03 2,W0921 0,577514 3.744460-01 1.97920C-01 2 . 1 8 7 0 4 0 02 2 . 2 0 3 5 3 0 , 6 1 5 3 9 1 4o294280-01 2,71619D-01 I.%15890 02 2,09055 0.641544 4,665190-01 3 . 2 1 0 6 2 0 - 0 1 0,0 1o36807 1,014715 1.148300 00 1.863990 O0 0,0 1,25401 1.093786 1,340850 O0 2°610300 O0 2 , 6 5 0 9 2 0 01 1.68869 0,7728236,997630-01 8.526750-01 2,363880 01 1,64399 0,792225 7,361850-01 9o510800-01 2 , 4 5 3 4 4 0 02 0,97767 Lo337352 2,00889D 00 5,98183D O0 0,0 0.46935 2.736790 8o560820 O0 1.19891D 02 2*089500 Ol 0,69272 1.881331 4.167100 O0 3.27301D 01 1o209710 01 0,63321 2,062575 5,080920 O0 5,207200 01

1°165320650 06

R POT~R 0.00002931 32.59217749 0.00003120 34,62511339 0 , 0 0 0 0 3 3 2 2 36,774~16~8 0 , 0 0 0 0 3 5 3 6 39,04618660 0,00003764 61,44321389 0,00004007 43,96983498 0,00004265 46.62925264 0,00004540 49,42361343 C,00004833 52,35473359 0,00005144 55,42176234 £=000054.76 58~622-~6S45 0,00005829 61,S~324135 0,00006205 65,405667~2 D,00006606 68,96879392 0,00007032 72,626722@7 0,00007485 76,3~762576 0,00007968 80,13345014 0,00008482 83,91640197 0,00009029 87,65922147 0,00009611 91,30235582 0,00010231 94,77254662 0*00010891 97,98226568 0,00011593 100,83217263 0.00012341 103,22069720 0,00013137 105,06688064 0.00013984 106.34769272 0.00014886 107.12811113 0.00015846 I 0 7 , 5 4 ~ 1 7 6 0 0,00016868 I07.73815~28 0.00017956 IC7.81808205 0.00019114 107,844677~2 0,00020347 I07.8~838542 0,0002165~ I07.84273~68 0.00023056I07.83322471 0,00024543 I07,~2108251 0,00026126 107,809379~4 0,00027811 I07.7~568729 0,00C29604 107,7814136 & 0.00031514 I07.765911z2 0,00033546 i07.74931637 0.00035710 I07.73155659 0.00038013 IC7,71255477 0,00040465 107,69222861 0,00043074 107,~7049058 0,00045852 I07.6~724771 0.00046810 ]07.62240128 0,00051957 I07.59584650 C.00055338 I07.567~7218 0.00058876 ICT.53716045 0,00062673 107.50478E36

R 0.00066715 0.0CC71017 C,CC075598 0,00080473 C,00085663 0,0DC91188 C.000~7069 0.0CI03330 0,00109994 0.00117088 ~,00124639 0.CC1326T8 0°00141235 C.00150344 O.D01EO040 0,00170362 0,DD181349 C,00193045 C.CCZ05496 0.CC2187%9 0,0C232857 0,C0247875 0,00263862 0.00280879 C,00298995 0,00318278 0.00338805 C°00360656 C,00383917 C*CC408677 0.00495035 0,e~463092 0,0C492959 C,00524752 0.0C558595 0.00594622 0,CC63297Z C.CC673795 C,00717251 C.00763509 C.CC812752 0.00865170 C.CC920968 ~,0C980366 C.~10~3596 C.Oll10gO0 0.0~i~2547 C°012~8814 C.C1340001 0,014~6423

POT*R 107.~7021757 107.43331401 107.393~2748 107.35190130 I07,30706997 107,25925875 107.20828335 107,15394952 I07,09605269 i07.03437766 106.96369818 106,8987766S I06,82436391 106,74519863 106,66L00731 I06,5715~388 i06.47638943 I06,37535194 106,26806608 106,15419294 I06,0333797~ i05.90525981 105.76945187 i05*62556019 i05.473~7402 105,31186719 i05,14119773 104.96070722 104.76992022 104.56834345 I04,35546499 104,13075332 I03.89365635 i03.64360044 L03.37998946 i03.10220412 102.80960157 102.50151555 I02,17725722 i01,8561~698 IGI.47736733 101.10026695 I00,70406590 I00,2880115& 99.85135455 99,5933534~ 98.91327677 98.4i039958 97,8839~486 97.33331712

113

R 0.01518420 0.01616349 0.01720595 0.01831564 0,01949690 0,02075434 0°02209288 0.02351775 0.02503451 0,02664910 0~02836782 0,03019738 0.03214495 0,03421812 0.03642500 0,03877421 0,04127493 0,04393693 0,04677062 0,04978707 0,05299806 0,0564161& 0.06095467 0.06392786 0.06805085 0.07243976 0.07711172 0°08208500 0.08737°03 3.0~301449 0.099313~I 0.~0539922 ~.!1219689 0,11943297 0.12713573 0.1353352S 0.14406366 0.[5335&~7 0.16324551 0.~7377394 0.18a~8]&O 0.!¢691164 C.2906~[39 0.22313016 0.2375?082 0.25~839~0 C.26914635 0o28650480 C,39~98277 C°32a65247

POTeR 96,75758163 96.15594171 95.52747061 94.87115316 94.18589112 93.47052295 92.72385286 91.94a68572 91,13185695 90,28425763 89.40084553 88.48065042 87.52276990 86.52636908 85.49068875 84.41507000 83.29900709 82.14221107 80.94468952 79.70677824 78.42911607 77.112&9876 75.75766~36 74.36508933 72o93490773 71.46705664 69°96151722 68.~1862045 66.83916701 65.22443715 63,5760398& 61.89573316 60.18540055 58.44711376 56.6~355545 54.89832605 53.09613321 51.2822806 e 49.46159132 47.63764962 a5.~12fiO074 43. S &6990 42.17115619 &0.36204~!2 38.~703799! 36.799~32~ 35.05334172 33.3~521c20 3].645~684~ 29.98630346

R 0,34559075 0,36787944 0,39160563 0,41686202 0t44374731 0.47236655 0,50283158 0,53526[43 0,56978282 0,60653066 0.64564R53 0.68728928 0.73161563 0,77880078 0.82902912 0,882%9690 0,93941306 1,00000000 1,06449446 1,13314845 1,20623025 1,28402542 1,3668379& I,&5499141 1.54883030 I=64872|27 Io75505466 l,e6824596 1,98873747 2.11700002 2°25353479 2.39887529 2.55358946 2.71828183 2°8935959% 3.08021685 3.27887377 3.&9034~96 3.71545074 3.95507672 45.26345618

POT*R 28=35870438 26°76685376 25.21435180 23.70256932 22.22961383 20.79262137 19,39062920 18,02591459 16.70377125 15.43079767 14.21369824 13.05810407 li.96809489 I0,g4613616 9.992987%8 g.10801783 8.28929566 7.53394172 6,838~9737 6.19925229 5.61261286 5.07523039 4.58412030 4. L3661796 3.7302857~ 3.36280885 3.03183972 2,73~91556 2.46938633 2.23242701 2.32110533 ].83245902 t.6636201~ 1.51189622 1.37486267 1.25042770 1,13689665 i. G3qDOgS6 1.00043617 l . O00000Oe 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT 1=109 NUCLEAR CHA~GE=109.0 SHELL (1S1/2) (2S1/2) (2P1/2} |2P3/2) (3Sl/2) {3P1/21 13P3/2) 1303/2! 1305/2| 1481/2| 14P1/2) 14P3/2) (4D3/2| 14D5/2) (4F5/2) 14F7/21 1581/2) (5P1/2) 15P3/2) (5D3/2| 1505/2| 16S1/2J 16P1/2} 15F5/2) (5F7/2| 16P3/2) 16D3/2) (7S1/2! 1605/2)

¢ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 2 3

TOTAL I c g

R 0.00000129 0.00000137 0.00000146 0.00000155 0,00000165 0. C0000~76 0,00000187 0,00000199 O, 00000212 0.00000226 0~C00002~1 0.00000256 0.00C002~3 0,000C0290 0.C0~003~9 0,00000329 0.00000~50 0*~00003~3 0.~0000397 0.00000422 0.00000450 0.00000479 0.0000050~ 0,00000542 0,00000577 0.CCC60614 O. C0000654 0.000C~656 0.60000741 0. C0000789 0.CC000840 0.00000894 0.0000C952 0.00001013 0.00001078 0,00001148 0.C0001222 0, CCC01301 0,00001385 0.600014~4 0. C000156~ 0. C0001670 0.000C1778 0.~0001893 0, CC¢02015 0,0~C02145 0,00002283 0.00002430 0. f0002547 0.00002754

8ADIUS = 7 . 3 1 7 1 FERMI

SURFACE T~ICKNESS=O,S666 FERMI

E~ESGY EIGENVALUES RYCEESGS ELECTRQN VOLTS 1 . 3 1 1 2 2 4 4 3 0 04 1 . 7 8 3 9 6 0 1 7 0 C5 2.63640576D 03 3 . 5 8 6 9 0 9 1 3 0 04 2 , 5 6 9 6 0 6 8 9 0 03 3 , 4 9 6 0 2 7 2 7 0 04 1 . 8 8 0 4 ~ 8 9 1 0 03 2 , 5 5 8 3 6 6 3 4 0 04 7 . 0 2 9 9 0 1 3 4 0 02 9.564391670 03 6 , 6 9 6 6 9 3 3 8 0 02 9 , 1 1 1 0 5 2 2 4 0 03 5 . 0 3 7 0 2 5 3 4 0 02 6 . 8 5 3 0 2 4 0 9 0 C3 4 . 5 0 2 9 7 0 2 1 ~ 02 6,12642~06C 03 4 . 2 0 8 4 9 0 1 9 0 02 5.725777160 03 1o~83521700 02 2.698640780 C3 1.81~92380D 02 2.476060920 03 1 . 3 5 0 2 0 3 2 0 0 02 1 . 8 3 6 9 9 1 9 6 0 03 1,C91429890 02 1,484923110 C3 1,01291434D02 1 , 3 7 8 1 0 0 3 4 0 03 6 , 7 1 7 6 5 3 6 7 0 01 9 . 1 3 9 5 E 9 3 5 0 02 6.487526240 Ol 8.826474080 02 5.013415238 01 6 , 8 2 0 9 0 1 8 3 0 02 4 , 2 8 7 7 2 2 7 4 0 01 5 , 8 3 3 5 7 ~ 4 1 0 02 2 , ~ 6 7 2 0 0 0 9 0 01 4.036964740 02 1 , 8 9 7 1 0 5 6 1 0 01 2 . 5 8 1 0 6 9 0 9 0 02 1 . 7 0 5 5 9 3 1 4 0 01 2 . 3 2 0 5 1 0 6 3 0 02 8 . 7 0 3 2 3 5 3 5 0 O0 1 . 1 8 4 1 0 1 2 8 0 02 6o176710740 O0 8.403600270 01 4 * 5 4 2 6 7 5 1 7 0 O0 6 . 1 8 0 4 4 5 8 5 0 01 4 . 1 5 8 6 9 6 8 0 0 O0 5o658031750 CI 3 . 5 9 0 3 5 8 9 8 0 O0 4 , 8 8 4 7 9 1 1 0 0 01 7.962985800-0I 1 , 0 8 3 8 8 8 1 1 0 C1 7.746694410-01 1,05396101C01 6.108497110-01 8.310793580 C0 8 . 7 8 3 0 4 1 0 5 8 04

PETER 1,4~5217~1 1.55~70960 I,66C29512 1.76736638 1.88134137 2.00266499 2°13181074 2,26928256 2.41551682 2.57138430 2.737192%8 2.91368780 3,10155817 3°30153557 3,5~439887 3,74097677 3.98215091 4.23885920 ~,51209935 4,80293253 5.11248731 5.44196382 5.7926~806 6.1~586651 6.56309093 6.98584342 7.43575170 7.91454460 8.42405781 8.96623978 9.54315787 I0.15700460 i0.81010406 11,50491831 12.24405391 13.03026823 13.86647559 14.75575315 15,70134617 16.70667262 17o77532676 18.911081~2 20.I17~8848 21.3~87728 22.76134997 24°20677346 25.74C76676 27.36808277 29.09358307 30.92220417

RADIAL EXPECTATION VALUES (BOHRUNITS| I/(R*R*R) I/R R R*R R*R*R*R G,O 173.79775 0.010332 1.547920-04 7.397490-08 0.0 46.17876 0.042351 2.20389~-03 9.007670-06 0.0 46.71262 0.033074 1.432040-03 4.74317D-06 E . 7 1 9 7 2 8 04 2 7 , 9 0 0 2 1 0 , 0 4 5 9 2 5 2 , 5 7 7 C 2 0 - 0 3 1 , 3 1 3 4 9 0 - 0 5 0.0 16.31994 0.111706 1.446880-02 3.218490-04 0.0 1 6 . 3 5 8 7 7 0, I03394 1 . 2 6 5 2 t ~ - 0 2 2,601230-04 1.807710 04 li.34129 0.126256 1.85885C-02 5.418070-04 3.279000 03 11.24863 0.107678 1 . 3 6 2 2 5 0 - 0 2 3.267950-04 2.230630 C~ 10.45768 0,114002 1.514180-02 3.952190-04 C.0 6.975~0 0.239549 6.502550-02 6.04811~-03 0.0 6.90233 0.234977 6o312530-02 5.834140-03 5.25523D 03 5.19108 0.276954 8.720290-02 1.098810-02 ~.290610 02 5.02717 0.268381 8.298090-02 1.046400-02 6.~99400 02 4.74488 0.279752 8.992950-02 1 . 2 2 2 8 8 0 - 0 2 1.652420 02 ~o53101 0.25~036 7.749820-02 1.01601~-02 I . ~ 0 3 4 8 0 02 4°42637 C. 264361 8.056450-02 Io092620-02 C,O 3,21823 0.476017 2.53709t-01 8 . 9 4 3 3 1 0 - 0 2 C.O 3.11836 0.~84~86 2.638960-01 9.821690-02 1.467910 0 3 2.45134 0.568315 3o625950-01 1.853740-01 2.322030 02 2.24735 ~.603993 #.135690-01 2.513340-01 1.4~068D 02 2.13052 0.629~14 4.496250-0[ 2o974610-01 0,0 1.40930 G.989251 1.09107~ O0 1.678160 O0 0.0 1 , 2 ~ 6 5 7 1.062653 1.264950 O0 2 . 3 1 3 5 9 0 O0 2°861460 01 1.73982 0.749071 6.555300-0~ 7.367930-01 2.550000 0 ] 1.69422 0.767475 6.887510-0~ 8 . 1 8 7 1 0 0 - 0 1 2.664900 02 1,00616 1.302172 1o903340 O0 ~=345920 O0 2.384070 Ol 0.72649 L.793589 3.767910 O0 2.610380 Ol C.O 0.48766 2.639396 7.956740 OC 1o032700 02 1.376250 01 0.66523 1.960256 4.558920 OC 4-069800 01

1. I 9 4 9 5 9 0 8 0 06

8 0.00002931 0,00003120 0.00003322 0,00003536 0.00003764 0,00004007 0.00004265 0.00004540 0,00004833 0,00005144 0,00005476 0,00005829 0,00006205 0.00006606 ~.00007032 0,00007485 0,00007968 0.00008482 C,00009029 0.00009611 0,00010231 0.00010891 0.00011593 0.00012341 0.00013137 0.00013984 0~0014886 ~.00015846 0.00016868 0.00017956 0.00019114 0.00020347 0.00021659 0 ~0023056 0.00024543 0.00026126 0.0002781[ 0.0002~604 0.0003151~ 0.00033546 0.00035710 0.00038013 C.00040465 0.00043074 C.00045852 C.00048810 0.00051957 0.00055308 C.00058876 0.00062673

POT*R 32.85891307 34,908E49~4 37.07625477 39.36637453 41.7833~663 44,3~I05336 47.01274104 49.83079641 52,78647101 55,87954262 59.10700052 62.46703876 65,94943885 69.54381986 73,234230~7 76.9~8~5954 80.8C922891 84.62767025 88,40658448 92.086C9580 95,592E1105 ~8.83771037 I01.721~3480 I04.14126623 106.014413~2 I07.31629053 108.11058013 108.52458445 I08.7~325576 108.81488056 108.8420~410 IC8.84587547 108.84013178 108.8~044228 IC8.81888385 108.80613954 I08.79238606 I0~.7~762~8 108.76182371 I08.7~490174 I08.72679071 108.7~7z]~66 I08.66688127 I08.66~50979 I08.640~0271 108.615459~g I08.56837345 108.5~9~3147 108.52851360 108.49~49280

R POI*R C.00066715 1 0 8 , 4 6 0 2 3 4 5 3 0,00071017 108.42259643 C.0C075598 108.38242797 C,00080475 108,33957008 0.00085663 i08.29385476 C.00091188 108.24510475 0.00097069 I08.19313318 0600103330 1 0 8 , 1 3 7 7 4 3 1 5 C.00109994 1 0 8 . 0 7 8 7 2 7 4 2 0.00117088 108.01586808 0.00124639 107.94893614 0.C~132678 I07.87769127 C,00141235 107.80188!45 0.00150344 107,72124268 C,0!C160040 1 0 7 . 6 3 5 4 ~ 8 6 6 0.00170362 I07.54436057 ~.0018~349 107.44752676 ~.0~193045 I07.34468251 ~ . 0 0 2 0 5 4 9 6 I07.23549979 0.00218749 107.11963702 0.0~232a57 1 0 6 . 9 9 6 7 3 8 8 2 ~.002~7875 I06.86643574 e , 0 0 2 6 3 8 6 2 i06.72834400 C,0G280879 1 0 ~ . 5 8 2 0 6 5 1 2 0.~02q8995 106.~2718564 ~.00318~78 106.26327661 C.0C3~8805 i00.08989311 0.00360656 I05.~065736~ C.00383917 i05,71283961 8,CC408677 105.50819411 0,00~35035 105.29212149 0.00463092 I05.06408613 C.004~2459 I04.82353151 ~.00524751 109.56987923 ~.~0558595 104.30252809 ~.0059~622 104.02085346 0.00632972 103.72420702 C.00673795 105.41191702 C.~0717251 10~.08328932 0.CC76~509 I02.737~094~ C.0~812752 102.3741456 c 0.00865170 i01.992153&2 C,CC920~68 i01.5~088C43 0.00980366 i01.16957~79 Q.ClC4359~ I00.71748051 C.01~I0900 i00.263861&] 0.011825~7 99.777~8196 0.01~68814 ~.26911255 C.0~340001 9~=73651690 C.CI~26423 98.17943456

114

R 0.01518420 0.01616349 0,01720595 0.01831564 0.01949690 0,02075434 0,02209288 0,02351775 0.02503451 0,02664910 0.02836782 0,03019738 0,03214#95 0,03421812 0,03642500 0,03877421 0,04127493 0,04393693 0.04.677062 0.04978707 0.05299806 0,056416!4 0.06005467 0.06392786 0.06805085 0.0724~q76 0.07711172 0.08208200 0.0878790~ 0.09~0144~ 0.099013a~ 0.10539922 0.11219689 0.!1943297 0.~27]~573 0.[3533528 0.14a06366 0.[53354~7 0.16324551 0.!7~77394 0.18498!40 3o19691!68 0.20961139 0.22313016 0.23752082 0.25283960 0.269~a635 0.28650480 0.30&98277 0.3246~247

POTmR R POT*R 97.59705964 0.34559075 28,57334926 96o98851q06 0.36787944 26,96949284 96,35285682 0 , 3 9 1 6 0 5 6 3 2E.40517976 95.68902909 0.41686202 23.88099837 04.99591313 0.44374791 22,39456799 94.27232966 0,47235655 20.94333659 93.51707313 0,50283158 19.52728223 92.72894586 0.53528143 18,14962730 91.90678593 0.56978282 16.81630516 91,0494894~ 0.60653066 15.53406676 90.15601893 0,64564853 14.30942057 89,22540683 0,68728928 13,14756087 88.25675130 0.73161563 12.05204744 87.2#921748 0,77880078 11.02484722 86.20204997 0.82902912 10.06627800 85,11#60231 0,88249590 9,17539162 83.98639544 0.93941306 8.35002951 82.81718296 1.00000000 7,58726052 81.60702607 1,06469446 6,88368483 80.35631049 1.13314845 6,23580602 79,~6569751 1,2062302E 5.64032172 77,73595698 1 . 2 8 4 0 2 5 4 2 5.09422895 76.36774733 1.36683794 4.59486609 74.76143893 I.~5494141 4.1398186] 73.5]707785 1.54883030 3.7268C581 72.09457&07 1.64872127 B.35353730 70.~1395282 1.75505466 ~.01761952 68°95563746 1.86824596 2.71646043 67.36053205 1.98873747 2.44730043 65.72999241 2.11700002 2.20719661 64.06566778 2.25383479 I.99315905 62.36932882 2.3988752~ 1.80217012 60.64289608 2.55358946 1.63136014 58.88851725 2,71828~83 1.47800711 57.10907736 2.89359594 !.33971655 55o30841~77 3.08021685 1.21439401 53.4914196~ 3.27887~77 1.100~9811 5!.66334746 3.&90~4296 1.01785684 #9.82876600 3.71542074 1.00000000 47.QQ0q4250 45.26945618 I,00000000 ~6°~5213138 &4.31~95935 A2.A~328357 40°66233040 38.85792645 37.07517~86 35.~1780130 33.5R769!57 B~88585128 30.21549~78

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ELEMENT Z=110 NUCLEAR CHARGE=IIOoO SHELL (1SI/2) 62S1/2) (2P1/2) (2P3/2) (3SI/2) (3PI/2| (3P3/2) (3D3/2} (305/2) (4SI/2) (4P[/2) 14P3/2) (403/2) 1405/2) 6475/2| 6477/21 15S1/2| (5P1/2) 65P3/2) (5D3/2} (505/2) 16Sl/2) (6P1/2) |575/2) (5F7/2| 66P3/2) I~D3/2) 67S1/2) 161)5/2)

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 I 5

TOTAL ~I0

R

0,0000012~ 0,00000137 0~00000~46 0.00000~55 0,00000165 0.0000~176 0,~0000187 0,000~01~g 0.00000212 0,00000226 0, C0000241 0,000002~6 0,00000273 0.00000290 0 . C0000~09 0.00000329 0,60000350 0.00000973 0,00000397 0.~0000422 0.00000450 0, C0000479 0,00000509 0.60000542 0. CC0C0577 0.000CC614 0. f0000654 0.00COC6~6 O. fCCCC741 0.00000789 O. CGCCC840 0, CC6CC884 0,0~006952 0,00001013 0. C0001078 0. C~C01148 0. COC01222 0,00001301 0.00001385 0.00001474 0.00001569 0.@00C1670 6.0~001778 0.00001893 C. 0~C02015 0, C0002145 0.00C02283 0.00002430 0.00002567 0°00002784

RACIUS= 7.3258

FERMI

SURFACE THICKNESS=Oo5666 FERMI

E~ERGY E ]08NVALUES ~¥EEERGS ELECTRCk VGLTS 1.34377602004 1.82824759~05 2,71350963D 03 3,691811250 04 2,846465980 03 ~,6005~6360 04 1 . 9 2 1 0 6 7 7 1 0 03 2 . 6 1 3 6 7 0 2 5 ~ ~4 ~ , 2 5 3 0 8 2 6 3 0 02 9,868036510C3 6,91586099~ 02 9,40923~350 03 5.[6557276~ C2 7,027916700 03 4,623@62950 02 6,29036004~ 03 4o31630448~ 02 5°87246174£ C3 2,056455080 02 2,797868820 03 1.890010460 02 2,571415930 03 1,392882340 02 1,895058220 C3 1 , 1 2 9 5 2 0 6 1 0 02 1.53674667~ 03 1,~47188640 02 1,42~731566 C3 7.002142420 01 9.526624830 C2 Eo75992477~ 01 9,197080440 02 5,26060925~ 01 7,13000611~ 02 4o4~7410730 Ol 6,11886222~ 02 3.08902583~ 01 4.202712~ID 02 1.gg2653760 O[ 2,71106~210 C2 1 . 7 8 9 3 5 8 2 0 0 01 2,434475510 02 9.168303970 O0 1.247375260 02 6.54156~6~0 O0 8o90000169~ 01 5,01~7496~0 O0 6,817275160 01 4,593207740 O0 6,24919692~ C1 3,72245278~ 00 5.06450867~ 01 8.01537829~-01 1,098679~40 Ol 7,74~921220-01 1 . 0 5 3 1 7 5 5 5 0 C1 6.051324200-01 8 . 2 3 3 0 0 8 1 1 0 GO 9 . 0 0 5 3 3 1 0 5 0 04

FEI~8

1.47703840 Io57229327 1,67369032 1,78162545 1.8~652002 2,01882250 2.14901023 2.28759122 2.43510616 2.59215045 2=7592~6~6 2.93719585 B°12658209 3,328173C7 3.54275396 3,77116013 4°01428037 4.27306016 4.5485~526 4.84168542 5,1~373836 5,48587389 5°83937835 6°21561919 6,61604986 7,042214~6 7,49575511 7,~7841346 8,49204051 9,03860053 9,6201777l 10.23898240 10.8~735764 II.5~778561 12.34289416 13.18546324 13,97843112 14.87490026 15.82814273 ~6,8416~&77 17.91891053 19.063~6431 20.28045117 21.57283527 22.94835533 24.402~16~2 25°94897780 27,58953366 2S.32908885 31.17262432

RADIAL EXPECTATION VALUES (BOHR UNITS) 1/(R*R*R} I/R R R*R R~ReR~R C.O 177.74640 C.010157 1.499620-04 6.983800-08 C,O 47,38580 0.041619 2.13119D-03 8.4~6760-06 0.0 48.00712 0,032410 1.37857t-03 4,420270-06 6.961590 04 28.20756 0.045439 2.523170-03 1.25978~-05 CoO 16.70223 0.109926 1.40181~-02 3.024310-04 C,C 16.76078 C.!01642 1.223560-02 2.43629~-04 1,881190 04 11,48098 0.124818 1.81709~-02 5.17835D-04 3.41484~ 03 Ii,38773 0.106396 1.33016D-02 3.~16500--04 2o304f80 03 i0,57124 0.112772 1.48161D-02 3.78301~-04 C,0 7.13005 0.235685 6.295860-02 5.670600-03 C.0 7.06282 Go231006 6.10270B-02 5,454040-03 5,493910 03 5.2634[ 0,273429 8.500520-02 1.043850--02 ~.736740 02 5,09973 0,264727 8,07412~-02 9.90221~-03 6,337150 02 4.80797 0.276142 8.76234 D-02 Io160260-02 1,72251D C2 4.59675 0.255279 7.52274t-02 9.55533U-03 1,56%370 02 4°48765 C,260612 7.825~20-02 !.028750-02 0,0 3.29287 0,467425 2.44651~-01 8.31155D-02 C.0 5°19480 0.475118 2.539140-01 9,08620~-02 1.54731U 03 2,49378 ~.559366 3.512470-01 ~.737580-01 2.463860 02 2.29139 0,592977 3,985~0~-01 2.~29000--01 1.568320 C2 2.17065 0,618687 4.33631D-01 2.76040~-01 0,0 1.45020 0.965545 1.039310 O0 1,52019~ O0 0.0 1.33814 1,034366 1.19828~ O0 2,07148~ O0 3,078080 Ol 1o78556 0.727574 6.171480-01 6,4568~D-01 2,740380 01 1.74285 0,745236 6,47957t-01 7.159910-0! 2o865440 02 1.03112 1.273097 1.81922~ O0 4.87910~ 00 2.6093~C 01 0.7486/ 1.745178 3.57179~ O0 2.363640 01 0,0 0.49618 2,599522 7.738700 O0 9,88616t Ol 1,48249~ Ol 0.68272 1,916818 4,374190 O0 3,@1602D 01

1 . 2 2 5 2 0 2 3 1 0 C6

P POT*R 0.00002931 33,12~15252 0.00003120 ~5.1~166152 0,00003322 37.37703740 0.00003536 39°68597502 0,00003764 ~2,12285882 0,00004007 44.69161692 0,00004265 47,39553932 0,00004540 50,2~705313 0,00004833 53,21744544 f , 0 0 0 0 5 1 4 4 56°336~2288 C°00005476 59.59219466 0,00005829 62°~7996299 0,00006205 66.49230227 0,00006606 70.I17504S3 8.C0007032 73,84076864 0,00007485 77,63909787 0,00007968 81.48389337 0,00008482 85,337~1~3 0,00009029 89,1~292249 0.00009611 92,86882456 0.0001023[ 96.4114g548 0,0001089| 99,69222888 0,30011593 I02.61005226 0,00012341~05.0~II0646 0,00013137 106,96136752 0.00013984 108,26447668 0,00014886 109,09358989 0,000158A6 I09.52550615 0.00016S68 109.72825629 0,00017956 I09,81180739 0.00019114 I09.83938585 0°00020347 109.84330009 0.90021659 109.83745707 0,00023056 I09.£2758451 G.90024543 I09.81550~28 0,00026126 109.80281089 0,00027811 109.7~87P784 0.00029604 I09.77314069 0,00031514 10q,75762151 C,00033546 ~09,7a036268 0.00035710 109.72189021 ¢,00038013 I09,70212~20 0,00040465 ~09,68C~7632 0,00043074 i09.6~835~74 0.00045852 I09.~3~17400 0,00646~I0 109,60831@7~ 0,00051957 I09.68068729 0,00055~98 109.851161~2 6,30058876 109,5!9£2069 0,00062673 !09.485935~2

R POT~R 0,00066715 109.44996874 C.00071017 109.41157633 0.000~5598 109.37060519 0.00080473 i09.32689382 0.06085663 i09.28027177 0,06091188 109.23055922 0,C(097069 I09,[7756672 C,00|03350 I09.1210~475 0.0~I09994 i09.06093341 C.CC117088 108,99686207 C . 0 0 1 ~ 6 3 9 i08.~28649~5 0.00132678 108,85605129 Co00141235 i08,77881403 0.001~0344 [08.69667055 0,~6160040 L08.60934183 C.00170562 I08,51653634 C.00181~49 i08,41794977 0.00193045 L06.31326472 0.0~2C5496 i08.20215056 0,0~218749 i08~08426308 C.00232857 I07.95924432 0,00247875 i07.82672223 C.0~263862 107°68631044 0.00280879 107.53760785 Co002~8995 107.38019829 0.00~18278 107.21365007 0.00~38805 107.03751827 COCC360656 106.85132946 0,0~383917 106,6546105~ 0.CC408677 I06,44685835 0.CC~35035 i0e.22755319 C.00463092 i05.99b15556 ~.0C492959 ~05.752[0381 0.00524752 105,49481531 C.CC558595 i05.223683~0 C.C6554622 i04.93807~3~ C,?06~2972 [04.63734611 C.0C673795 104.32080946 0.CC7~7251 103.98776~06 C.CC763509 i03.6575056& 6oC6812752 I 0 3 * 2 6 9 2 8 3 ~ C.00865170 I02.88235&64 C.0~920968 102,4759649C 0o009803~6 102.0493589~ 0o~I04~594 lOl,tO17~60~ C.C~110900 i01.1325026c ~.011~2547 I~C.6~0772~3 0 . 0 1 2 ~ 8 1 4 IG0.12585~52 0,01840001 ~9.5870~674 C.614~6425 99°0234667 =

115

R 0.01578420 0.01616349 0,01720595 0,01831564 0.01949690 0.02075494 0,022392fl8 0,02351775 0.02503451 0.02664910 0.32836782 0,03019738 0,032~4~95 0,0342t812 0.03642500 0.03877~21 0.04127493 0,04393693 0,04677062 0,0~978707 ~.05299806 0.0564~6~4 0.080~5467 0.0639~786 0.068050S5 0°n7243976 0.07711172 0.0820~500 0.~87379~3 C.093014~9 0,09001~41 0.~0539022 0,I12~9e89 0,!1943297 0.12713573 0.13533528 0.~44~6366 !].!53~5497 c.163245~ 0.[7~7739~ 0.IB~98140 0°~969!~ C.20961139 C.22318016 Q.23752082 C.25283~60 ~,269!~35 ~.29650489 0.3049~277 9.32&b~247

POT*R R POT*R 78.43438083 0.34559075 28°76379058 97.~1885838 0.367~7944 27.14637~63 97.17591390 0,39160563 25.56848084 96.50447563 0,41686202 24.02992070 95.80339765 0.44374731 22.52799948 95.07148476 0.47236655 21.06063582 94.30752710 0.50283158 19.62875559 93.51031350 0,53526143 18.23641869 92.67869686 0.56978282 16.88999049 91.81157376 0,60653066 15.59619409 90.9079]046 0.64564853 14.36115347 89.96674083 0.68728928 13,18653406 88, q 8 7 1 6 2 7 5 0,73161563 12.08435818 87,96834148 0,77~80078 11.04719329 86.90952673 0,82902912 10,07813139 ~5.81008707 0 . 8 8 2 4 9 6 9 0 9.17617635 84.66957337 0,9394t3~6 8,33926834 83,48778405 1 , 0 0 0 0 0 0 0 0 7,56468691 52,26483309 1,06449448 ~.8493~746 8].,00114976 1,13314845 6,19009079 79. b9740565 !o2062302~ 8.58404239 78.35~33006 1,26402542 5.02855071 76.972&9!85 1,3668379& ~,52123581 75,55215630 1.45~99141 &.08982970 74°09329431 ~,54883030 ~.642n7044 72.59580671 1.64872127 3.26556339 71o05977682 1.75505466 2.@27746[C 69,48572&77 ~.86824596 2.62582730 67.87465233 !.c8877747 2.35685289 66,Z2797901 ~.~700002 2,1~771252 84,54738631 2.25353479 ].90527195 82.83465!71 2.~9887579 ~,7163~878 6~.0~17283 o 2,553~89~6 1,54813272 59.32089050 2o71828183 1.3976940~ 57.52520~51 2,89~959& I°26267153 55°70873718 3.08021685 I°14099421 83.87651250 3.27887377 i.03931780 ~2.n3371&~! 3,4903A296 1.000228&6 50.18459~85 3.7~5~07~ ~°00000000 ~8.3321a578 45.263~56~8 !°OeOCO000 46,&7860698 A~.6268550~ &2°78108860 40.~67129~ 39.12947082 37.3~11!93 35.5639079 e 33.~20400~ 32.]n4~3529 50.n~7~4~78

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELENEhT Z=]11 NUCLEAR CHASGE=IlI.0 SHELL (181/2| (251/2) (2P1/2) |2P3/21 (351/2) (3P1/2) (3P3/2) (3D3/2) (3D5/2) (451/21 (4P1/2) (4P3/2) (4D3/2) (4D5/2) {~F5/2) (4F7/2) 1551/2) 15P1/2) 15P3/2) (5D3/21 (505/21 (651/2) (6P1/2) (5F5/2) (5F7/2) (6P3/2) t603/2| (751/2) [605/2)

2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 2 5

TOTAL 111

R 0°00000129 0.00000137 0.00000146 0.00000155 0, CCC00~65 0°CCC00176 0,00000187 0.80600199 0.00000212 0,00000226 0=000002~I 0, C0000256 0, C0000273 0,~0000290 0,00000309 0,00000329 0.00000350 0,00080373 0. C0000397 0,00000422 0.~080450 0. C00C0478 0,00000509 0.00000542 0,00C00577 0, G ~ 0 0 6 1 4 0.00000654 0.00C60696 0.00004741 0. C0~00789 0.00000840 0°00000894 0. C~00~952 0.00001013 0,00001078 0,00001148 0,00001222 0.00001301 0.00C01385 0.00001474 0, COC01569 0.00001670 C, 00~01778 0,00001893 0.00002015 0,00002145 0. C0002283 0.00002430 0°~CCC2567 0.000027~4

~A~IUS = 7 . 3 3 ~ 4

F£RMI SURFACE THICKNESS=O.5666 F£RMI

EEERGY E]GENVALUES RYEEERGS ELECTREN VOLTS 1,377105850 04 1,87359382~ 05 2.79309713~ 03 3,80009244~ 04 2,T2595~870 83 3,708750180 04 I.~62441280 03 2.66996024~ 04 7,485232120 02 1.018388290 04 T,144304830 02 9.720041050 03 ~,296511750 02 7.208784200 03 4,748304640 02 6,460210910 03 4 , 4 2 8 0 4 8 5 8 0 02 6,024492946 03 2,134117166 02 2,903530421 03 I,~64885310 02 2.67328~41~ 03 1,436816730 02 1.957553330 03 t.170838626 02 1,59296106~ 03 1.084547260 02 1.475559090 03 7.317276310 01 9,95537394~ 02 7,062506390 01 9,60875182~ 02 5.500580230 01 7,483704420 C2 4.~39941780 OI 6,4488~299~ 02 3.2383~711~ 01 4,40593642~ 02 2.115574680 01 2.878302810 C2 1,89998175~ 01 2,58498218~ 02 9*896237230 O0 1.34641276~ 02 7,162363870 00 9,744610920 01 5,745700880 O0 7,817198420 Ol 5.292585490 O0 7,20072134~ Ol 4,067650190 O0 5.534160110 01 ~.814452160-0~ 1.33528566~ 01 8.602806010-01 1.17043757D 01 7,455537750-01 1 . 0 1 4 3 4 8 2 8 0 Ot ~ , 2 3 2 2 6 4 2 3 ~ 04

FCT#R 1,48883742 1,58485322 1.68788028 1,79585764 1,91167005 2,03494956 2.16617731 2,30586538 2.45455877 2.61283750 2,78131881 2,96065959 3,15155885 3.35476037 3,57105561 3,80128~62 4.0463~929 4.30719~67 4,58484257 4.88036531 5.19491170 5.52970125 5,88603061 6.26527818 6,66890906 7,~8~8016 7.55564556 8.04216211 8.55889528 9,11082515 9.6~705268 I0,32~80606 I0.88444722 11,69047841 12,44154876 13,24046077 I~.09017659 14.~93823~7 15.95470170 16.97628430 18,062225~2 19.21636172 20,44271045 21,74847089 23.12~01825 24.597895~3 26°15680279 27,81057488 29o56416001 ~I.~2258572

RADIAL EXPECTATION VALUES (BOHR UNITS) I/(R~R~8) I/R R R~R R#R~RtR C,O 181.~3721 0.00~984 1,452570-04 6=592090-08 0,0 48.64188 ~.040895 2,060530-03 7.918590-06 0,0 49.36398 0.031752 1.326580-03 4.117020-06 7,210868 04 28.5161~ 0o044961 2.470850-03 1.208670-05 0,0 17.097~8 0,108169 1.358030-02 2°840950-04 0.0 17,17936 0.099912 io18310~-02 2,281220-04 1,957320 04 I~.62~49 0.123407 !.77659~-02 4,951100-04 3.55499~ 03 I~,52759 0.~05138 1.299080-02 2,973250--04 2,37935~ 03 I0*68496 0.111568 1o450060-02 3*622650-04 0,0 7*28976 0°231888 6*095950-02 5,31714~-03 0.0 7,22886 Co227100 5.899800-02 5,098760-03 5.742090 03 5,33618 0.269983 8.288380--02 9,921430-03 1,020140 03 5,172E4 0.261160 7.858500-02 9*376250-03 6.581620 02 4,87119 0*272621 8,54027~-02 1,101550-02 Io79465D 02 4,66152 0.251618 7°305510-02 8,995140-03 1.62E850 02 4.54889 0,256~71 7o604430-02 9.69560U-03 C,O 3,36941 0,459034 2.359630-01 7,727860-02 0,0 3,27336 0,466076 2.44364~-01 8.&I0050-02 1,630216 C3 2.53637 0,550688 3.404160-01 1.630280-01 2.61243D 02 2.33552 0.582351 3.84306~-01 2,160880-01 Io648570 02 2,210~8 C,607857 4,184700-01 2.56451~-01 0,0 1,493~5 0.941502 @,878350-01 1.369001 O0 0,0 1,38316 1,005034 1.130580 00 1,83520~ O0 3,305000 0I 1.E3947 0.707057 5,814610-0| 5.656310-01 2o93~780 01 io79175 0.723934 6.098710-01 6o25302~-01 3.|19670 02 1,06239 1o238274 1.719390 O0 4.330710 00 3.020350 01 0,79049 1,65~187 3,1~62~0 O0 1,778148 Ol 0.0 0.52375 2.468415 6.954920 O0 7.87~13~ Ol 1 . 7 2 5 2 0 0 O1 0.72491 1 . 7 9 7 4 3 6 3 , 7 9 8 6 3 0 O0 2 . 7 1 1 1 8 0 O1

1 . 2 5 6 0 7 7 2 5 ~ C6

R 0,00002931 0.00003120 0.00003322 0.00003536 0,00003764 0.00~04007 0.00004265 0,00004540 0.00004833 0,00005144 0.00005476 8,00005829 0°00006205 0,00006606 0,00007032 C.00007485 0,00007968 ~,00008482 0,00009029 0.00009611 0.00010231 C.00010891 0,00011593 0,0001234[ 0,0001~137 0,0001398~ 0°00014886 0,00015846 0,00016868 0,00017956 0,00019114 0,00020347 0,00021659 0,00023056 0,00024543 0,00026126 0,00027811 0,00029604 0.00031514 0,0003~546 0,00035710 0°00038013 0,00040465 C ,0004307& 0°00045852 C,00048810 0,00051957 0.00~55308 0.00058876 0,00062673

POT$R 33,39090454 35,47415605 37.67727288 40,00499689 42,~6175~C 45,05153564 47,77765805 50.6~259476 53.E4766864 56.79271552 60=07566492 63,492027~4 67,03427194 70,69106413 74,44635155 78.27825702 82,15776036 86.04714917 89,8~825329 93,65056019 97.229~1840 lO0,S&583474 I03.4~7743~9 i05.9~0235~4 I07,g077593~ I09.2~226972 ]i0,075~6~64 1~0,51629~06 110,72318526 I]3,80828875 110,836e708~ II0,84068803 !I0.8347~4~3 II0.824~84~2 II0,812676~3 !I0.7~94307~ 110.78813264 !I0.76978~83 110.75834~7 I|0.73574764 110,71690587 110.696~272 II0,675171f4 110*6~2E9~0 110.62742626 I]0,601C5070 110*572E6111 I10°54274038 ]I0.51058~43 II0.476201~3

R POT*R C,00066715 1 1 0 , 4 3 9 5 1 3 9 3 0,00071017 11C.40035351 C,08075598 110,35856544 C,~C080473 110,51398584 0,00085663 Ii0,26644177 C , 0 0 C ~ 1 1 8 8 110.21575095 0.0C£~7069 110,16172137 C.CCI~3330 11~,I041509~ 0.00109994 110.04282715 0.00117088 109.97752676 0=0~124639 109.9Q8~15~4 0o00132678 1 0 9 , 8 3 ~ 0 4 7 5 0 0,00141235 I09°75536554 0,00150344 108,67170022 C , 0 ~ | 6 0 0 4 0 i09.58276994 0oCC170362 1 0 9 , 4 8 8 2 8 0 5 8 0,00181349 109,387~2527 0,001~3045 109,28138~14 C,00205496 1 0 9 ° 1 6 8 3 2 4 0 6 0.0¢218749 I0~.048398~8 0,0~232657 I08.92124670 0°00247875 I08.78640456 0,00263862 I08,6437531E 0,00280879 108.49~61894 e,CC298995 i08°35267322 C,CC~18278 i08,1634816~ C,00338805 I07.~8459365 0,00~E0656 I07.7955~17~ 0.00~83917 107,59584090 C,00408677 I07°38498727 C.0C435035 I07,16245766 0°004630~2 I06,92770828 ~,~04~2~59 i06°68017374 0 , C 0 5 ~ 7 5 2 i06.41926612 6.0~5~8595 i06,14W37~0~ C.CC594e22 I05°854662&g C.0C6~2972 105.550C722[ 0.CC67~795 105,22952089 C.t£717251 104.89190429 C.00763509 i04o557C988~ G.CC812752 IC4,16416~21 C.0C8651~0 105.77235302 C,CC920968 103,36090630 C.CC~a0566 I02.9290689~ 0,0104~594 I02°47608965 C,OIIIOgO0 iC2.00122a6~ Q,CI182547 101.50373110 0,012£881~ i00.98286942 C.C12~OOOI I00.4378793L 0.01426423 9~.8679&682

116

R 0,01518420 0,01616349 0.01720595 0.01831564 0.01949690 0,02075434 0.02209288 0.02351775 0,02503451 0°02664910 0.02836782 0°03019758 0.03214495 0.03421812 0,03642500 0,03877421 0,04127493 0,0~39~693 0,04677062 0°0~978707 0,05299806 0.0564161& 0.06~05467 0,06292786 0°06805085 0,07243976 0.07711172 0°08208500 0.08737908 0°09~0~4&9 0.099013&I 0.I0~39922 0,112!~689 0,1194~297 0.!27!~575 0.135335?8 0.14406366 0.!5~35497 0.!6~2~551 0,17~7739 a n,IE&981~O 0,19691168 0.209611~9 0.22~1~16 0.2375?082 0°25283960 0.2691L635 ~.28650&%0 0.50498277 ©.32465247

POTtR 99,27227558 98.64988128 97.99976839 97.52083885 96.61192598 95°87182115 95,09930464 g4.29517753 93.452284E3 92.57553142 9|°66188777 90,7|038892 89,72013284 88.69028615 87,62010622 86.50898043 85.35649382 84.16249291 82,92714~41 81.6~091590 80.3~47897 78.97851106 77.58348590 76.14956898 74.67667117 7~.16470247 71.61381747 70.02463789 68.39825954 66°7~61616! 65,04004946 63.~I17!957 61,55317~56 59.76683647 87.95596620 56,~A8708~ 54°27864990 52,&2234535 50,55989834 48.6~406587 46.82714515 4a,~6229905 68.I0404662 &I,25791952 ~9.~2951679 37,62322229 75,84189437 3&.O868388& 32.~910274 30.6607a169

R 0.34559075 0.36787944 0.39160563 0,41686202 0.44374731 0°47236655 0.50283158 0.53526143 0.56978282 0,60653066 0.64564853 0.68728928 0°73161563 0.77880078 0,82902912 0,88249690 0,93941306 1,00000000 1,06449446 1,13314845 1,20623025 i.28~02542 1.36~83794 I,L5~99141 1.54883030 1.64872127 1o75505466 !.86824596 1.~8873747 2,11700002 2,25353479 2.39887529 2.55358946 2.71828183 2=8q~59594 3.~8021685 3.27887377 3,49034296 45.263456!8

POT*R 28.99535543 27,36718582 25.77836801 2~.22795752 22.71322090 21.23278889 19.78858928 18.38548270 17,03017518 15.72937346 [4.48886934 13.31291055 12,20404731 11,16339772 10,19065682 9,28445782 8.44250493 7.66193289 6,93968820 E.27278968 5.65858111 5,09470664 4.5790591E 4.10961998 3.68430202 3.30084495 2.95673205 2.64918912 2°37521099 2.13162806 1,91519792 1,72260999 1.55104511 1.39737837 1o25918131 1.13436537 1.03355204 ~°CO000000 [,00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ELEMENT Z=II2 NLIELEAR CHAR6E=I~2,0 SHELL (1SI/23 (2Sl/Z) (2PI/23 (2P3/23 (3S1/23 (3P1/23 (3P3/2) (3D3/21 (3D5/21 (4Sl/2) (4P1/2) (4P3/2) (4D3/23 (405/2) (4F5/2| (4F7/2) 15S1/2) (5P1/2) 15P3/23 (5D3/2} (5D5/2) 16S1/23 (6P1/~) (5F5/2) |5F7/2) (6P3/2) (6D3/2) (7S1/2) 16D5/2)

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 2 6

70TAL 112

R 0.00000129 0.00000~37 0.60000146 0.00000155 0°00000165 0, C0000176 0.000001~7 0.00000199 0.00000212 0,00000226 0o00C00241 0.00000256 0.0000027~ 0.00000290 0,00000309 0.00000329 0.0000C350 0,00000373 0°C0000397 0,00000422 0. CC000450 0.00000979 0. CCC005C9 0oC0000542 0°60600577 0, CGC00614 0. CCCOC654 0. C00006~6 0.0000C74~ 0. CCCCC789 0. CCC00840 0°CCCCC894 0,0000095Z O. CCOCIO13 0,00001078 0.00001148 0°C0001222 0,00001301 0.00001385 0o000014~4 0,00C01569 0,00001670 0, CCCC1778 0, COCC1893 0.00002015 0.000021~5 0,C0002283 0,00002430 0,00002587 0,00002754

BA[IUS= 7,3430 FERMI SURFACE T~ICKNESS=O,5666 FERMI

E~ERGY EIGENVALUES R¥E~ERGS ELECTRC~ VOLTS 1,41120825D 04 1,919988448 C5 2°874885950 03 3,91136858D 04 2,80783682~ 03 3,820146220 04 2o00416239~ 03 2,7267~3060 C4 7o72283432~ 02 1.050714788 C4 7.37~573:9~ 02 1.008877920 04 5,432100700 02 7 , 3 9 0 8 3 ~ 6 8 C3 4,87372436~ 02 6,630848200 03 4.53~94638~ 02 6,17673325~ 03 2 , 2 1 2 8 3 7 2 6 ~ 02 3,010631~80 C3 2.04090198~ 02 2.77670837~ 03 1,48427029~ 02 2o01939426~ C3 Io21164327~ 92 1,648477020 03 1.121248800 02 Io52549~630 03 7,62568209~ CI 1,037496930 03 7,357893810 01 1,00106353~ 03 5,~56472690 01 7,831853790 02 4.97847653~ 01 6.77336667~ 02 3,377991170 01 4.59585833~ 02 2,228500880 Ol 3,0319~230~ C2 2, C00041990 0~ 2,721117120 02 1.052450480 01 1,431890458 C2 7o685656580 O0 Io04565~630 02 6o37608202~ O0 8,67485088~ C1 5.885929290 O0 8.007983380 01 4.30931434D O0 5.862951~40 0! 1,077265150 O0 1.46565155~ 01 9,056490020-01 1,232162640 01 8,14281364~-01 1,107854220 01 9,463883130

PETER 1.50061405 Io59738934 1.70040487 1,81006284 I.92679135 2°08104602 2,18331182 2,32410487 2,97397448 2.63350527 2.8033~936 2.98407884 3.17648824 3.38129725 3.59930359 3.83~35598 4,07835740 4°3~126845 4°6211[098 4.918~7185 5.2360~698 5.5734~553 8.93259443 6.31484305 6.72166810 7.15463886 7°61542255 8o1~579001 8°62762154 9,18291301 9.77378213 10.40247487 II=07137204 I|,78299592 12,54001688 13.34525993 14,20171106 15°11252326 16,08102202 17,11071005 18.20527111 19.36857233 20o6~4664~4 21og1778264 23.31233713 24,792909g8 26.36423~91 28°03120446 29.79879452 31,67208012

04

1,287589690

R 0°00002931 0.00003120 0,00003322 0.00003536 C,00003764 0,00004007 0.00004265 C,00004540 0,00004833 0,00005144 0.00005476 0.00005829 C,00006205 C,00006606 0,00007032 0.00007485 0.00007968 C,00008~82 0,00009029 C,00009611 0,0001023~ 0,00010891 C,00011593 0,00012341 0.00013137 0,00013984 0.00014886 0°00015846 0,00016868 C,00017956 0,00019114 C.00020347 0,00021659 0,00~23056 0,00024543 0,00026126 0,00027811 C,00029604 0,00031514 0,00033546 0,00035710 0.00038013 C,000&0465 0,06043074 ~,00C45852 0,00048810 0,00051957 C,00055308 6.00058876 0,00062673

RACIAL EXPECTATION VALUES [80HRUNITS) I/(R*R*R) I/R R R*R R~R~R*R C,B 186,07861 0°00~813 1.40672~-0~ 6.22107U-08 0.0 ~9,9500Z 0.040!79 1.991~ID-03 7,&2117~-06 C.O 50.78837 0.031099 1.27602D-03 3.83214~-06 7,467770 04 28,82601 0,044~92 2.420000-03 ].16002U-05 C.O 17.50781 0.106434 1.31551U-02 2°66862D-04 0.0 17,~1556 0.098201 I.I&377D-02 2.13541D--~4 2,036168 0~ ii,78268 0,122023 I,73731U-02 4,7356!D--04 3°700480 03 11,86812 0.103~06 I°28898D-02 2,83776D-04 2o48638~ 08 10,79873 C. II0389 1.4~949~-02 3,47067~-04 0.0 7.45424 0,~28182 5,90249~-02 4o986070-93 C.O 7.40074 0.223255 5,703480-02 &.76658~-03 5,9~989D 03 5o4D9~2 0°266611 8.0~355~-02 9.434960-4~3 IOC6852D 03 5,24585 0.257678 7,6509&U-02 8o88385U-03 6 , 8 3 2 6 9 ~ 02 4,93444 0,269187 8°326500-02 1oO&65!D-02 Io86884~ 02 4.72828 0.248068 7.097760-02 8.47606D-03 Io69891D02 4o61004 0,253437 7.393070-02 9,14677U-09 0o0 3,447~I 0o4508Z0 Z,276170-0[ 7,18748D-02 0.0 3°35426 0.457235 2*35Z050-01 7,7867&0-02 1,71693D 03 2,57924 0,542233 3.30033D-0~ 1,53078~-0| 2o76847D 02 2,37987 0.572075 3,70801~-01 2.00773D-01 1,731770 C2 2,~50~7 0,597395 4,0&~020-01 2o38631D-01 CoO 1.53739 C.9190~8 9.41104U-01 Io23992D O0 C.C 1,42858 0,978228 1.07074D 00 1,6~107D O0 8,538530 01 1,88821 C,688298 5o500~5D-01 5.01144U-01 8.143850 O1 1,83930 0,704576 5.788939-01 5o53046D-01 3o3~4520 C2 1,09025 1.20~030 1.638510 00 3,921180 O0 3o364110 01 0,82108 1o596998 2,97347D O0 1.50622D 01 0oG 0,54135 2,39~072 6,53451D 09 6, &O32U Ol 1.907790 01 0°75295 1,731100 3.512480 00 2.28295U O|

06

POT*R 33,656185~9 35,756130~4 37.976~5842 ~9°~23~3742 42,80004660 48,~1080599 48°15909338 51,0474171I 54.07713605 57,24811555 60°55630585 64.00322704 67.57534128 71,26329020 7~.050~7162 78,916428~4 8~,8~051989 86.7883~598 90,6425642~ 94,~31288~3 98,04656~76 I01,398~2474 104,884~8915 106.89863107 108o85356360 iI0.219E417~ 111.05806299 111o5C69187~ III,71801090 I11.80~89120 111.83388~90 111.83800457 111o83195343 I)1,82170076 111,80945749 I]!,7~59507e 111,78136867 III,76571888 III.74895C35 I11,73099380 111,7117T149 I11,6q~ICS98 III,~6919048 11!°64564873 I11.6204746~ ~Ii°59~56227 IIi,5~479902 111o~3~06879 III,50123643 111,46617746

R POT*R 0.00096715 111,42874768 0,00071017 iIio3887978~ C.0C075598 iii.34617053 C,00080473 111,30069930 0.00085663 111.25220882 C.OCCglI88 Iii.20051432 C.000~7069 111,14542!25 C.0CIC3330 iii,08672495 0,0010999% iii,02421035 0.~0117088 Ii0.95765!59 C°0~1~4639 ii0, 88681177 0,00132678 ii0.81194257 C,00141235 ii0,73128402 0°00150344 IiC.6~606421 C.0~160040 II0°55549899 0.00170362 110,~5~2~175 0.00181349 110o35713313 ~,C(193045 110,24870081 C,0(205496 Ii0.13365926 C,00219749 i10.01155946 0,0£232887 I09,8823386~ C,~0247875 109,74531998 C.00263862 I09,60021230 C*00280879 ~09,4~660965 0,00298995 I09.48409~83 0 , 0 0 3 1 8 2 7 8 I0~.11221892 0.00338805 i08.93054~61 0.00380656 i0a.7385855] C,CC383917 i08°53586525 0,CC~08677 ~08,3~187280 0,Q04~5035 I08,09608~04 C,00463092 107.8579&215 C.00492959 107.60~8862 ~ 0.00524752 I07.34232078 C,CC558595 107o06362927 ~.00594622 I06°77017141 C,00632972 106,46128283 ~°CC673795 i0~°13627603 CoCC717251 i05,79944201 0.00763509 I05,43505302 0°00812752 IC5,05736633 C.C0865170 104,6606291! C°00920968 104o24408381 C,CC~80366 I03,80697744 0.01043594 I03,34854565 C,OIIIO900 I02.86805373 0.01182547 102o36475345 ~,C12~8814 I01.83789~62 C,C1340001 101,28670114 C.0~426423 100.71036~9~

117

R POT*R 0.01518420 100, i0799548 0.01616349 99. A786483] 0,01720595 98.82127671 0°01831564 98.13475741 0.01909690 97°41770~52 0°02075434 96,66949766 0°02209288 98.88831249 0,0235~775 95.07315090 0°02503451 94,22286149 0.02664910 93.3363537~ 0.02836782 o2.41259998 0,03019738 91.45069584 0,03214495 90.4~955896 0°03421812 89.40853~05 0.03642500 88,32684012 0.03877~21 87.20387437 0.04127493 86.03926290 0.04393693 84,@9290133 0.04677062 83,58500563 0,04978707 82,~9607248 0,05299806 80,o6675960 Q,056~|614 79.59767980 0,06005467 78,~8920658 0.08~92786 76,7&14~272 0,06805085 75,~5416544 0.0724~976 73°72740043 0,07711172 72,]6135380 0.082085~0 70,55674762 0,08737903 68.91476390 0°09901449 67.23692854 0.0990134~ 65°52496660 0.10539922 63.78069182 0.11219689 62,00617757 0,11943297 60,20397857 0,!2713573 58.~7758451 0,!3533528 56,5~14975g 0,[4406366 5&.6708~782 0.15335497 5~,80048541 0,1632455~ 50.92403417 0,17377394 49.04409730 O.1849~l&O 47.16307378 0.19691168 &5.28&&3&~6 0.2096~139 43,41Z98872 0°223)3016 ~I,55431933 0,Z37520~2 39,71382472 0.2529~960 37°89548801 0.26~I4635 36.~0176973 0,296504~0 34,33380691 0.3049827~ 32°59280872 0.72465247 30.8~13~152

R 0.34559075 0.36787944 0.39160563 0°41686202 0.44374731 0.47236655 0.50283158 0.53826143 0.56878282 0.60653066 0.645~4~853 0.68728928 0,73161563 0.77880078 0.82702912 0.882~9690 0.9394~306 1.00000000 Io06~94~6 1.13314845 1.20623025 1.28&02542 !.36E8379~ 1.~54q914'I !.54883030 1.64872127 ~&7~505466 I.86824596 1o98873747 2o]1700002 2°25353479 2.39887829 2°55358946 2o71828)83 2~8o35989~ 3.0802!685 3.27887377 3,4903429~ 45.26345618

POT~R 29,20326371 27.56274562 25.96115698 24.39694390 22.86751668 21,37228660 19.91413526 18o49853243 17.13237682 15.82215609 14.57323203 13.38936166 12o27265539 1~.22392671 10o24266595 ~.32743978 8.47595628 7.68547879 6.95316022 6,27630879 5°65259165 8,07995647 4,556~5325 4.08051815 3,8.*985389 3°26227719 2,91520810 2.60573495 2°33070773 2.08677090 1.87052540 1,67888121 1.50774771 1.3550758q ~.2~805~86 I.0~&57591 1.01339784 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT 2=113 kUCLEAR CHaRGE=It3.0 SHELL (1S!/2) (2SI121 (2PI12) [2P3/2| (3S112| (3PI12} (3P3/2) (303/21 (305/2) (4SI/21 (4P1/2| (4P3/21 (403/2) (405/2) (4F5/21 (4F7/2| (5SI/21 (5PI/21 (5P3/2| (5D3/21 (5D5/23 (6S~/21 (6P1#2| (5F5/21 (5F7/2) (6P3/21 (603/2) (7SI/21 (6D5/21 [7P1/2|

C 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 2 6 1

IOTAL 113

R

0,00000%29 C, 00000137 O, COCO014E 0,00000155 O, COCOOI65 O. C0000176 0.~0000187 0.0000019S 0, C0000212 0. CC~02-2-6 0.00000241 0.00000256 0.00D00273 0.00000290 0,£0000309 0. C0000329 0, C0000350 0,00000373 0, C6000397 0.C0C00~f22 0,00C00450 0,00000479 O.0000050g 0.00000542 0.00000577 0,00000614 O. C8000654 0.000CC6~6 0.00000741 0.00000789 0.00000840 O. CCD~Cfl£4 0,¢6CCC952 0,0~001013 0,00001078 0,00001148 0,~0001222 0,00C013~I 0, C00013E5 0,00001974 0,0000156S 0,00001670 0.00001778 O. OCCOI8q3 0.000020|5 0,C£002145 0, CCD0228~ 0.00002430 0,00002587 0,00002754

~ADIUS= 7,3515 FERMI SURFACE THICKNESS=O.5666 FERMI

E~ERGY E ]GEEVALUES R~£EERGS ELECTRCN V£LTS 1,44614062004 1,96751769005 2.£5~34641C 03 4,02627~57D 04 2.8925957~D 03 3 . 9 ~ 5 4 6 ~ 4 0 04 2.0466~5530 03 2.78446~23~ 04 7,66~887380 02 1.084327090 04 7,622732250 02 1.03709559~ 04 5.576074650 02 7,578253670 03 ~,003478430 02 Eo807382510 03 4,E5574366~ 02 6.33427E930 03 2,296442400 02 3.12437E770 03 2.121900020 02 2,88690~640 03 1,532~76720 02 2,085~60E20 03 1,25566851B 02 1,708374680 03 1o1~1021080 02 1,57960~01~ 03 7,~64608160 O1 1 . 0 8 3 6 0 ~ 3 0 03 7,E83317850 01 ].045338440 03 6.~&562~97~ 01 8,22525~060 02 5.250408910 01 7,12333E840 C2 3.544975730 01 4.82304583[ 02 2,3685~6110 Ol 3.222546060 02 2.12670421~ Ol 2.893444830 02 I,[4163865~ Ol |.55323B630 C2 E,46~543540 00 1,15217~75~ C2 7,270904800 O0 9.89228411£ 01 6o741714140 O0 9.17230&350 Ol 4.772936120 O0 6*&93722780 01 1,36059883~ 00 |.851135520 C1 1.064667910 00 1.448512630 01 1.056656180 O0 1.437612430 01 4.798637710-01 6.52869057E O0 ~,700336320

04

FET~R 2,51236863 1.60990200 1.71372448 I,82424145 1.94188433 2,06711235 2,20041426 2.54231022 2,4~335385 ~.65413435 2.82527872 3.00745424 3.20137096 3.40778446 3.62749870 3.8E136906 4.11030560 4,37527647 4,65731152 4,~5750616 5.27702536 5.617~0796 5,97907115 6.3E@~1520 6,77432845 7.21069252 7.67508776 8.16929895 8.69522122 9.25486617 9.65036824 I0,48399115 iI.15813457 11.87534077 12,63830131 13.44~86367 14,31303767 15,23100147 16,20710723 17,2~4EeSE2 18.34805072 IS.52050043 20.76631618 22,08~77537 23.4~531713 24,~756413 26,57129494 28.2~142E57 20,03299891 31.92112046

1.31975~e60

R

RADIAL EXPECTATION ~ALUES (BOHR UNITS) IIIR*R~R) I/R R R~R R~R*R~R C,O 190.47915 0.00~643 1.362030-09 5.86963~-08 0.¢3947] 1,924990-03 6.~52680-06 0.0 51.31335 C.03045~ I°226~2~-03 ~.564570-06 C.0 52,~E568 7,732520 04 29.1371b 0.0~4031 2.370580-03 0.0 17.~3266 G.10~722 1,27420U-02 2°506340-04 0,096509 l.~055&~-n2 I,~98260-04 C,O 18,07087 2 o I 1 7 E ~ 04 11,90472 C. 120665 1.6992~0-02 4.53117~-'04 3o851220 03 iI,80941 0,~02697 1.239800-02 2,709500-04 0.~09233 I°389860-02 3.526520-04 2.535070 03 I0o91263 0,0 7,62~gI 0,224A78 5.71527~-02 4*675830-03 0.0 7,57899 0.219470 5.51348U-02 4,455810-03 6,267960 02 5.48272 0.263315 7.885700-02 8,976V7~-03 !.!18~10 03 5.51945 C,25&278 7,450900-02 8.422090-03 7.090770 02 4.99784 0°265~35 8.120~3D-02 9.648230-03 I.~&5160 02 4.79108 0.2~4617 6.8~8730-02 7.993960-03 C.25000~ 7,!90570-02 ~.636720-03 1,756600 C2 4,67116 C,O 3,5284~ 0,442795 2.196040-DI 6.697340-02 0,448597 2°26427D-0~ 7.212260-02 0,0 3.43758 1,807540 C3 2,62236 C.5340~6 3.20095D-0[ !°43850~-01 2,922060 02 Z.42441 0,562131 ~.5796&0-01 [.96747~-01 1,51789D C2 2,29128 0,587272 3.904350-01 2.22278C-01 C,O 1,58290 C.896791 8.958!60-01 1.12018~ O0 C,0 1.47615 0.951445 1 , 0 1 2 3 5 ~ O0 1.46047~ 90 3,7820[D 01 1,~36E9 C.670&87 5.210140-01 4.4&99~D-01 3.356240 Cl 1.88680 0.686181 5.458120-0! 4.900700-01 3,652510 02 1.12216 1.177037 1.55135~ 00 3.49138£ O0 3.862170 01 0,86460 1.5085~9 2.6~827~ 00 1.1&891~ 01 C,O 0,57738 Z.24886] 5.735840 00 5.199210 Ol 2.2Q282D CI 0,797%4 1 . 6 2 8 5 4 6 3 . 0 7 2 ! 0 D 00 1,6~2260 Ol 0.0 0,44014 2 , 9 6 3 4 6 4 1.035&8D 01 1.993710 02

06

POT*R

0.00002931 33.92094316 0,00003120 36.03759400 0.00003322 38.27610230 0,00003536 ~0.E4130508 0,00003764 43,13772821 C,00004007 45,769&3780 0,00004265 48.539%5572 C,00004540 51.451~3117 0,00004833 ~4.5C585929 0,00005144 57*70Z7352t 0.00005476 61.0&013032 0,00005829 64.51357439 0,00006205 68,I15~2446 0,00006606 71.83~597~6 0,00007032 75,E~464432 0.00007485 70,553E2E ~ £,00007968 83,50226860 0,00008482 87*16258111 0,00009029 91.38587310 0,00009611 95,21102751 0.00010231 98.86264971 0m00010891 I02.25030207 0.00011593 105.270e0582 0,000~2341 IC7.81631002 0,00013137 i09.76876801 0,00013984 111.1E661109 0,00014886 I~2o0~991705 0,00015846 I12.4g7~0535 0,00016868 112,7~275748 0,00017956 112.801440~5 0,0001911~ ]12,8~I052Ei 0,00020347 112,83527E36 0,00021659 I12.829][~84 0,00023056 I12,81866548 0.00024543 112,806~8227 0,00026126 112.79240858 C,00027811 ~]2,777~36~7 0,00029604 112o76157357 0.00031514 !12.7~446811 0,00033546 ~12,72614936 C,00035710 112,70653806 0,00038013 I~2.68554619 0,00040465 I12,EE309228 0,00043079 ]12,E3907134 0.00045852 i12.E1338451 0,00048810 l12,SE5923E2 0,00051957 112.55657~87 0,00055308 112.52521650 0,00C58876 112,4~1720~6 0,00062673 112.45595111

R

POT*R

0.00066715112.41776506 C.00071017 I12,37761084 C,00075598 112,33352854 0,00080473 112.28714950 0,00085663 I12,23769594 0,0009118B 112,18498063 0.0CC~7069 I12.12880653 C*00103330 ]12.068S664~ 0,00109994 i12,0052&293 0.0011708B 111.~3740747 C.CC124639 111,865~206~ C.0D132678 iII.78843178 C*00141235 111,70677830 0,00150344 iiI,619~8587 C.00160040 111.52776794 C.001703e2 Ili,426E2551 C.00181349 III,32584690 0*CC1~3045 Iii,21550751 ~*00205496 III.09846055 C.002~8749 II0,97%38~77 0.0C232857 110,~4~87923 C.00247875 110,70358262 e,OO263862110,55609945 0,00280879 110.40002060 0.00298995 110.23192287 0.0031827B 110,06036690 0,00338805 I09,87589678 C,CC3EC65b 109.e8103933 0,00383917 109,47530321 C,0C408677 I09.25817795 C,00435035 i09.02913293 0,DC463092 lOE,78761632 0,004~2959 i08,533C5&0~ 0,0052~752 108.26W64872 C,005~8595 107.98237990 0,0059462~ I07.68500039 C,C0632972 I07.372C4268 C.CC673795 I07.0428139~ C,0C717251 I06.69650072 0,CC763509 106.33267!65 0,00812752 I05.95028!12 C.CC865170 105.54867432 C.CC920968 i05,1270926~ C,~09~0366 i04.68977842 D.010~3594 IC4.220678&3 0,01110900 i05,73494365 C,0I~82547 103.22592467 0.C|2~EE14 102.69316075 C,01340001 i02,13586372 0,01426423 I01,55319770

118

R

POT~R

0.01518420]00.94425964 0.01616349 100.30806500 0,01720595 99.64354386 0.01S31562 98.94954982 0.01949690 98,22488023 0.02075434 97,46830545 9.02209288 96.67859852 0.02351775 95,~5&56359 0.02503451 94,o9505363 0.026649|0 94.09898230 0.02836782 93,16532440 0.03019738 92.~9311603 0.0321&495 91,18145551 0.03&21812 90.12951576 0,036&2500 89.03657684 0.03877421 87.90207403 0.04127&93 86.7256705] 0*04393693 85.50731260 0.04677062 94.24726267 0.04978707 ~2.0&603806 0.05299806 81.60427096 0.05641614 80.22250~17 0.06005467 78.80099912 0.0~392786 77.33975937 0.06~05085 75.83862276 Q,07243976 74,20756813 0.07711172 72.71692254 0.08208500 71.09750925 0,08737e0~ 6~o&~050024 0.0930~4&9 67,7L773290 0,0990~341 66.02068~4[ 0.10E39922 64.26127741 0.]1219689 62,47167947 0,I1943297 60.65&60956 0,~271~573 58,8137770& 0.13533528 56.95385511 0.14406~66 55.07o9552~ 0.I59354o7 53.!~66953& n,1632&551 51,30740812 0.17~7739~ 49.&1459365 0°18498]40 47,52082850 0.1969~168 45.62990177 0.20e6113 o 43.7468663~ 0o22~13016 41.87790705 0.23752082 40.0263724~ 0.~5283960 ~9.19755293 0.26~I&635 ~6.3932v]71 G.28650&80 ~4,6~429489 q.~0~9~277 32.86220685 0.~2~652~v ~.l&OO!&67

R

POT*R

0.34559075 29.45191208 0,36787944 27.80159818 0.39160563 26.18971165 0,41686202 24.6142541& 0.443747~i 23.07301428 0.47236655 21.56629992 0.50283158 20,09787661 0.5352614~ 18.67375522 0.56978282 17.30090833 0.60653066 ~5,98561994 0,6&564853 14.73284079 0.68728928 13.54591707 0,7316!563 12,42657628 0.77880078 11.37529924 0.82902912 10,39132245 0,E8249690 9.47297239 0.93941396 8.61783554 1.00000000 7.82311675 1.064&9446 7.08604010 I,~33~48~5 6.~0404978 1.20623025 5,77497425 1.28402542 5,19~91505 1,36683794 ~.668~816 1.4549914~ 4.18678~86 !.54883030 3.75090356 1,64872~27 3,35818673 ~.7550546~ 3,00600386 [.86824596 2.691&2535 !.98873727 2.4112809! 2°11700002 2.16225396 2o25B53~79 1.940S~370 2.39~87529 1.744~3028 2.553589~6 ~,56889081 2.71828183 !.41220761 2.89359594 1,2718078& 3.080~168~ 1.14578477 3.27887377 1.04082552 3.49034296 1.00028721 3,7154507~ I.O0000000 45.26~45618 ].00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ELEME~7 Z=I14 NUCLEAR CHARGE=114,0 SHELL (lSI/21 (2S1/21 {2PI/2) (2P~/21 (~Sl/2) (~PI/2) (3P3/2| (3DB/2) (BDS/2 | (4S1/2 } (4PI/2 ) (4P3/2| (4D3/~) (~D5/2| (4F5/21 14F7/2) (5S1/2| (5P1/2) (5P~/2) (508/2) {505/2 | (6SI/2) (6PI/2) (5F5/2| (5F7/2) (6P3/2| (6D3/2) (6D5/2) (7SI/21 (7P1/2)

C 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2

IOTAL 1 1 4

R 0, ~0000129 O°O0000137 0°C000~146 0°00000155 0°00000165 0.00000176 0°0000~I~7 O, COCCCIgg O, COCO0212 0°0000022~ 0, GOC00241 0, C0000256 0, C0000273 0*COC00290 O. O0~O03~g 0,00000329 0. C0000350 0, C000~373 0 , CCCOC3~7 0.COC00422 O.COCOC450 0,6~000479 0, C 0 ~ 5 ~ 9 0.0~0~542 0,00000577 C. CCCCC614 0,000006~4 0*COC00696 0oC006~741 O.~COCC78g C.C~CCG840 O. OCCCC8~4 0. C00C0952 0.00CCI013 0,~0001078 0°00001148 0,00001222 C, C0001~Ol G.C~C01885 0. C0001474 0. C~C01569 0, C00C167C 0. GC~C1778 0. C0C01898 0°C0002015 0,00002145 0.00~02283 0.00002480 C, C0002587 0.00002754

RAtIUS= 7.3601 FERMI SURFACE THICKNESS=O,5666 FERMI

ENERGY E]GE~VALUES R¥CEERGS ELECTRC~ VGLTS 1,48191554~ 04 2,016190550 C5 2,~46~40980 03 4.14463~29~ ~4 2o~8C135G90 09 4,05456~20~ 04 2,C8952856~ 03 2,84266~29E C& 8,224231990 12 I. I18931446 C4 7,87470515~ ~2 ],071377266 CA 5°71~015030 02 7.768646740 ~8 5.135139560 02 6.986511430 08 4,773000~70 02 6,4998~019~ 03 2.382578590 02 3.24156~650 08 2,205554190 02 3°000722560 03 Io58250820~ 02 2o15~04308~ 03 1,300485~20 02 1.769849430 03 1,201432000 02 1,68458~28~ 03 Eo30~758890 01 1.130567680 03 8.G144729~00l !o09089~090 03 6o344146150 01 8o691~0116~ G2 5o5519895[~ Ol 7,52686~670 02 3,7150~7450 01 5.G5443351~ C2 2,5115748~D 01 5.4~7072906 02 2,255649060 Ol 3,068878220 02 1,233418620 01 1.67810~030 02 9o27645356~ O0 1 . 2 6 2 0 8 ~ 1 0 02 E,18~13674~ O0 1,11402G57t C2 7,61805516~ O0 1,036~5926~ 02 5,236830030 OC 7.124184100 01 1.644097960 O0 2.2368&4600 01 1.29777168~ O0 1.765657230 Ol 1o222001890 O0 1.66257024t ~I 5,7~811210~-01 7,76605776C CO 9.~41774570

FCT~ 1.52410112 1,62239114 I*72701907 1.8~839341 I.~5694896 ~.~8314850 2.21748456 2.36048135 2,51269680 2.67472466 2,84719682 3.03078572 8.22620694 3,49422~?I B.6556~3 3.89132575 4.14219378 4*4~922060 4,693444C7 4,995868~9 5.3176667| 5,66C68840 6,02~46059 6,41369447 6°82688995 7,26664098 7°73464100 8,2326~8~3 8.76269407 So32668437 9,92681073 i~°56555462 Iio24478~51 11°96751262 12,7364C169 18,55427164 14.42a15602 15o34925819 16,8~295689 17,37881112 18°46~56404 19.67214546 20°92767257 22,26144844 23.67795755 25°18185765 26,77796711 28.47114634 ~0,26677224 32.16970378

04

1.35260~260

R 0,0G002931 0,00003120 C,00003322 0,0000~596 0.00003764 0,0G004007 0.00004265 0,00004540 0o00004838 0,00005144 C,00005476 0,00005829 0,00006205 ~,0~006606 0,00007032 0,00097485 0,00007968 C.00008482 0,00009029 0°00009611 0,00010231 0,00010891 0.0001~593 C.00012341 0~00013137 C.00015984 0,000~4886 0,00015846 0,00016868 ~o00017956 0o000!9114 0,00020347 C,00021659 0*00C23055 O,O002&S&~ 0,90026126 0.00027811 0,00029604 0,00081514 0,00088546 0,0t035710 0,00038013 0,00040465 0,00043074 0,00045852 C.00048810 0,00051957 0,00055808 0,C0058876 C,00062673

RADIAL EXPECTATION VALUES IBOHRUNITSI I/(R~R~RI fIR R R~R R~ReR*R 0,0 195.04824 0.009474 I°3!8~6~-04 5.536650-08 0,0 52,73527 0°038770 !.85999~-0~ 6*5]1400-06 0.0 53,86207 0.029807 ! . 1 7 8 ~ 0 - 0 3 5.8i321~-06 5,005340 O& 29°44960 O.~&3578 P.32252~-03 ~.06~570-95 ~.C 18,37328 C,~03~31 1.2~4050-02 2.35550~-04 ~.0 18,54668 0,09&884 [°068350-02 I°86~22~-04 ~.202440 ~4 12.04752 0.!19338 1 . 6 6 2 2 ~ - 0 2 &.3~711~-04 4°007~50 O~ Ii.95144 0.101511 [°2~152~-02 2.585030-0& 2,615590 O~ 11,02663 0,~08[01 1.361130-02 ~,189690-04 CoO 7,79893 G,220661 5.573950-02 4.384~7t-0~ ~,0 7o76398 0°215741 5o31946t-02 &o~6492~-03 £,546580 03 5,55658 G,26008~ 7.69&&8~-02 8,5&49~D-~3 1.171360 O~ 5*39338 G,250956 7.25810t-02 7o988050--03 7,355810 C2 5,06153 C,262562 7,92[~2~-02 9.462650-09 2°023630 02 4.855~i 0.241260 6.708010-92 7.5&5~0~-0~ Io82394~ C2 4,732~Z 0,Z&6661 6.99652t-02 8.162~9~-~3 0.0 3o61126 ~,434937 2,11899~-01 6,22381~-02 CoO 5°52556 0o&40147 2,[8002~-0[ 6.6820&t-02 1,902250 O~ 2.66572 0.5260!2 ~oi0564t-01 Io352790-01 3,10369~ O~ 2.46916 0.55150~ ~.&57560-01 Io73902~-01 1.907060 C2 2o~3169 0.577476 3.774&00-01 2.07295~-o~ C.O Io62952 C.8753!9 8o53200~-01 ] . 0 1 8 3 ~ O0 C.0 1,52494 C.925784 ~.580250-01 !o30268t 90 4,034440 Ol 1o98513 Co65~779 &.9~593~-01 3.97321t-nl ~o575670 01 1o93379 Co668961 5,17573~-0~ 4.~6845~-01 ~,9~8~30 C2 1.15428 1.146741 I,~7125t O0 3*~2!820 O0 4o3~2740 CI 0,g0565 1,440923 2.876~40 O0 9.20357~ O0 2°500710 Ol 0.83800 1,5a8504 2.758360 O0 ~o275770 O~ 0o0 0.60~98 2.135556 5.152240 O0 4,112820 O! C.0 0°48123 2.707641 8°555810 O0 1.8185Bt 02

C6

POT~R 34.1~523645 36.318~4405 38°57470321 40°g~859~56 ~3.47a80317 46.127&2~36 48,9199&9~6 51o854934E4 54,~3883600 ~8.I6657188 61,~II8538 65,023066~g 68,66481773 72,40498916 76,25736462 80,18984826 84.17806015 88,16578729 92o12817130 65,9~976739 99,67776493 103,1CI15859 I06,I~5778~4 I0~.7~825510 iI0°743&4274 ]12.15315625 I13,0~|50015 I18.4~772~62 I13,70740080 ~I~,79791226 118,82815011 I19°8~247573 119o826101~ ]13°8~554646 ~3,802815~i I!3,78876710 ]18.77359621 I13,7~731075 I13.7~9~5825 113.72116647 I13.70116~62 I13.679736C6 I13o65681864 I13.6~2~0466 I13.EC609021 I~,67806565 Ii~,54~I1454 118°51611866 ]~3,4F19~268 ]~3,445&9~82

R Co00066715 0.0~071017 0,CCC75598 0°00C80473 0.00085663 0.CCC9~188 ~.000~7069 Co001C3330 0oGC[09994 C,00117088 C,00124639 C.00132678 0.001412~5 0.00150844 0.00160040 0.0017C362 C.~01813~9 0.0E1~3045 C,0C205496 0,002]8749 0,00292857 ~.00247875 C.tC26386~ ~°CC260879 0°00298995 C.00~18278 Co00338805 C°CC860655 0oC0883917 0,06~8677 C.00435035 C°00463092 COCC492959 C.005~4751 G,0C558595 C°CC5~4622 0,00692~72 C.CC673795 C,CC717251 C,fC763509 C,CC812752 0.CC865170 0°00920968 C.CC~80366 0,010~3594 C.C]IIOgO0 0.011~2547 0,01256814 CoCI~&O001 C,01~26423

POlaR i13,40647144 i13.9~4~9182 113,32055272 i13.2732231~ I13,22278286 113,169~2226 113.11174155 I13.05073202 I12,9857727C Ii2°91663307 I12,8430712~ I12°76463400 I12.681656~5 112.59326195 I12,49936152 i12.39965393 I12.293~25P7 I12.1~i54874 i12.0624844~ iiI,~3627897 iiI.5025658~ lii.66096~&2 iII.51107&75 ilI,35149193 IiI,18478822 iii.00752189 II0,82023~5~ iI0.6224501~ Ii0,41367445 i10,19839867 109.96107357 i0~.71615838 109,458C6971 i09°18620573 i08.8999~0&8 I08.59862~7 & 108.28!58~35 I07.9481~6&5 107.5975~Z57 i07.2~903186 i~6.~4192~97 166°43544658 I06o0088250& 105.56130603 105.0921~502 104o60055997 104,08582500 I03.5~715649 102°98375562 Io2.39475885

119

R POT*R 0.0151~420 I0~*77925780 0.016163&9 I01.!3618003 0.01720595 100,46449038 0°01831564 99,76300043 0.91949690 99.030~6272 0.02075~3& 98o26578008 0,0220c288 97.&6745420 0,02351775 96.63456Z9& 0.02503n51 98.76582050 0,0266&910 94.86G17703 0.02886782 93.9~66080~ 0.03019738 92.9~&l&972 0,0321449~ 91o91190155 0.03421812 90.8~994230 0.0864250~ 89.74486788 0,03877421 88°5988&809 0,0~127493 87,&~067448 0.0439~693 86.18055872 0°04677062 84.90819~90 0°04978707 9~°59472218 0.05299806 82.2&052215 0,05641614 ~0.84605491 0o06005~6 ~ 79.&ll&q539 0,06392786 77°93676625 0°06R05055 76.&21701~W 0,07243976 7&.56693719 0.0~7!I177 73.17!096~3 0,08208500 71.686~0m52 0o05737903 69°96508284 0.09~01449 68.P572&357 0.0990134] 66,5~5]&550 0,~05~922 6&,T&066678 0.[~2!9689 62.93606696 0,i]9a3297 6!.10424908 0.~271~573 59,2a9]8451 0°~3~3~578 5v.375~3[12 0.~4~06366 55°&88&797& 0.~5735&g~ 53.592~2694 0.[632455~ 51.69016567 0.17~77~94 49.7~442491 0.18498140 a7°~779~686 0.1969]168 45.9747879& 0.2096Z139 &4,0~O2305R C.223190[6 42.19978610 0.237520~ 40,33881576 0.25287960 38.&~07806 0°169~&635 ~6.68874955 0.286504~C 34.8~858286 0°50498277 33.~3083766 0.12a65247 ~I.~67&7~5~

R 0.3#559075 0°36787944 0.39160~63 0.4!686202 0.~4374731 0o4723665~ 0.50283158 0.53526143 0.56978282 0.60653066 0,645648~2 0.68728928 9.73]61563 0.77880078 0 .~2902912 0.88249690 0,9~g4130~ 1.00000000 I.G6449446 Z.1~314845 1.20629025 1.28a02542 1.3668~794 1.4549g141 ~.548830~0 1.64872127 [.75505466 1.8682~596 !.98873747 2.]1700002 2.25~8479 2.39887529 2.55358946 2,71828183 2,8o3595o4 3.08021685 8.27887377 3.40034296 9.71545074 45.26345618

POT~R 29.6992687E 28.03890253 ?~.41627211 24.8291404Z 23.27585[44 21.75763223 20,27905238 ]8.84652182 17.46700198 16.14650359 14.8~956417 13.69912099 12.57652206 11.52191601 10.53425261 9.61162194 8.75147#71 7.950g9129 7.20748668 6.51856850 5.88225139 5,29681215 4.76063375 4.2720!685 3,82902535 ~,42941768 3,07061293 2,7&973208 2.46366974 2,20915674 1.95292680 1,75176308 1.6n26~23~ I,a4277619 [.2907R776 1.17167542 [,~c~944 1,00337123 Z,O0000OO0 i. OeO00000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEME&T Z=115 NUCLEAR CHARGE=115,0 SHELL 1191121 [291121 (2R1/2( (2P3/2) |391/2| [3PI/2| (3P3/2) (303/2| (3D5/2) (4S1/2| (4P1/21 (4PB/2} (403/2) (4D5/2) (4F5/2| (4F7/2| |591/2) |5PI/2| (5P3/2) |503/2) (505/2| (69112| (6Pl12| (5F5/2| (5F7/2) (6P3/2| (6D3/2| (6D5/2| (751/2) (7P1/2|

(7PB/2|

E 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 ~ I

TOTAL 115

R O, O 0 0 G G I Z 9 0.00000137 0. C0000146 0. C0C00155 0.£0000165 0,00000176

RADIUS= 7,3686 FERMI SURFACE T~ICKNESS=O.5~ FERMI

E~ER~Y EIGENVALUES R~£EERES ELECTRCE VOLTS 1.51857878~ 04 2.06607199C 05 3.136135430 03 4.26680534~ C4 3.07C76313C 03 4o17786536C C4 2.1330863~C 03 2.90212799C C4 8.487792635 02 1.15477741~ 04 8oIB541957~ 02 1.106984290 04 5.85347305~ 02 7.98382575£ 03 5.27025512D 02 7.17034156C 03 4.85325661~ 02 6.65742242C 03 2.47285460D 02 3.36444728~ 03 2.293533080 02 3.120420575 03 1.63440233~ 02 2.223653~I~ 03 1.347643480 02 1.833509385 03 1.24402706~ 02 1.6925~514C 03 8.6765756|D 01 1 , 1 8 0 4 7 4 1 4 5 03 8.3667~244~ 01 1.138327215 C3 ~.E67E5246D Ol 9 . 0 7 1 8 1 ~ 0 C 02 5.83894000~ O1 7.94405304~ 02 2.9037112~0 01 5 . 3 1 1 1 1 6 2 ~ C2 2.67292883~ 01 3.636599860 ~2 2.40235~489 01 ~o26847943U ~2 1.343465705 01 1.82782539~ C2 1.02667547~ 01 1.39682278~ 02 g.28258571D O0 1.26292363C 02 8.66971588~ 00 1.17954C855 02 5,85563585~ O0 7.966768240 OI 2.C7773942~ O0 2.82682681C CI |.68391930~ O0 2.29102272C Ol 1.49907194D O0 2.039532~40 C1 7.52566223~-01 1.03749422~ E1 3o52112549E-01 4.79059686C 00

1 . 0 1 8 8 3 2 5 3 D £5

FEI~ 1,53581174 1.63485699 1,74028856 1.85251898 1.97158550 2.05915474 O, CO0001E7 2.23452303 0. C 0 0 0 0 1 9 9 2.37861861 S=C£C~0212 2o532C0370 o.eoeeea2e 2.69527660 0oCC000241 2.86g07~06 0.~0C60256 3.05~C7371 0.[CC00273 B.25055661 O. OOCCC2gO 3.46061007 O. C C ~ 3 ~ g 3.68373051 O. C C O O C B 2 9 3°92122660 0.COCC~350 4.17402253 0.000~0373 4.44310147 0. CC00C397 4.72550927 0.00~00422 5.0343583a C.~C~O~Q50 5.35883177 0. C ~ 0 0 ~ 7 5 5.70418763 C. COCO~505 6.07176360 0. fCC00542 6.&62981~4 0. C6COC577 6.87935353 0.5000C614 7.32248522 0.~COCC654 7.79408334 0.~000C6~6 E.25556047 0. C0000741 8.83004192 0. C~0~C789 g.3~836850 0.0£CC0840 10.00~11100 0. C6fCC8~4 10.64656675 0.50C00952 ii*33|17342 0.60001013 12.05551315 0. CCC01078 12.83431980 0°EOC01148 15.65848570 0.6CC01222 14.53506~13 0.00C01301 15.46729554 0°E00013~5 16.~5657326 0.60C01474 17.5124~E~5 0.0CC01569 18.632813~3 G. CCC~1670 19.5235!015 0. CCC01778 21.C~8728C2 0.0CC01893 2~.432804~2 0.00002015 23.86026164 0.¢0002145 25.37579401 0.00CC2283 26°$8426008 ~.00CC2a30 28.69C66168 0.6CC025~7 2Co50011865 t°C0002754 32.41783432

RADIAL EXPECTATION ~ALUES (80HR UNITSI R~R R*R*R*R II(R*R~R} fiR R C.O ~9~.79585 C.00~307 1.275980-04 5°22114~-08 0.0 54o21935 0o038~77 ~.79675D-03 6.09576~-06 C.C 55°52432 C.029168 1.13233D-03 3.077110-06 8.28648~ O~ 29.76538 G.043132 2.275789-03 1.0~751~-05 0.0 18.85058 0.101360 1 . 1 9 5 0 ~ - 0 2 2°20952~-C& 0o0 19.044~8 0.093176 1.03216t-02 I°74779~-04 2.250~6~ 04 12.191C9 C.]18025 1.626330-02 4.!5283g-04 4.16916D 03 12o09422 ~olOC347 1°18409~-02 2.47298?-04 2.65791~ 03 11.14074 ~.I05991 ],33327t-02 3~05977~-04 0°0 7.97954 ~.217300 5.358305-02 4o11?22~-03 C.O 7.95623 0o212C65 5,15116~-02 3.89252~-03 E.8360~0 03 5.63~84 0.256932 7.50962D-02 8.13775O-03 1.225970 03 5.46767 0o247711 7.072190-02 7°582390-03 ~t627~70 02 5.12490 0.259366 7.73026D-02 9.C0609~--03 2°104280 02 W.92077 0.237995 6°52513~-02 7.12900~-03 1.892930 02 4.79~23 0.24~412 6°81045~-02 0.0 3.b b29 0.427243 2,O&490t-Ol 5.79&010-02 0.0 3.61233 C.431873 2°09910t-01 6.192230-02 1.27312~-01 2.00128C 03 2.70935 0.518217 ~.28369D 02 Z.51413 0.543176 3 , 3 ~ 1 3 8 0 - 0 1 1.621240-01 ],g9933D 02 2.37219 0°567990 3.650750-01 1.93552~-01 0.C 1.67712 0.854643 8 ° ~ 1 6 3 D - 0 1 9.]~042D-0[ C.O 1.57485 0°901219 9.07453C-01 I.]6~13~ O0 ~.25556~ Cl 2.03293 0o638~70 4o704590-01 3,56528t-01 3.802120 C! 1.98C28 0.652803 4.924~6U-01 ~.91472~-01 ~.2eECgO 02 io18e77 I.~17562 ].~9602C O0 2.792870 00 4.~6211~ 01 0.94812 1.376962 2.15878~ O0 7.37425t O0 2.88496D Ol 0.88054 1.472483 9.897~4C O0 C.O 0.64533 2.013370 4.55372D 09 C,O 0.5352b 2.428016 6,762&60 O0 7.623240 Ol 2.834C9C 01 0.33591 3.770428 1.682250 ~I 5.25821~ 02

Io38615222C06

P POTCR 0.00002931 34,444C4~g 0,00003120 36,59@485~g C,00003322 38,~7276636 0.00003536 41.27532~34 C.Q0003764 43.81127729 0.00004057 46.48478677 e.oooo&265 49.25936214 0.00004540 52°257£3488 0.00004833 55.~6107327 C.00005144 58.60553249 0.0000547& 62o00132951 0.00005829 65.5~171143 0.00006205 69.1~322950 0.00006606 72.97445450 0.00007032 76.85914207 C.00007485 80.8251012~ 0.00007968 84.~42543~6 0.00098482 88.57399388 0.00009029 92.a~946522 0.C0009611 96.76751731 C,00010231 ~00.49191325 0.00~I0891 IC3.95110259 0.3~01159~ Z07.C&C11546 C.00012341 I09.E&~L73C4 0.00013137 111.68750377 0.00013984 113.119283C3 0.0001489b I14.0C2818~@ 0.00015846 ~!4.&7785935 0.9001~868 114.70194962 0*90017956 II~.79~31525 O.O001911& I14.~2518655 0.00020347 I14.~296[352 0.00021659 II¢.~23220~6 0.C002305& 114.P1235638 0.00024543 I14.799371~2 0.00026126 114.765Ca057 0.00027811 ]14.76956287 C.00029604 114°75294~43 0.00031514 114.72513773 0.00033546 I]4.71606317 C.00035710 I14.69564630 0.90C38013 I14.5737909~ C.000404~5 I!4.65099117 0°0004~074 114.6253714~ C.90045852 I14.558~Ie32 C.0C048819 114.570C1392 0.00~51957 I14.57944~qI C,00C55308 I14.5C8757C7 0.5Ce58876 I!4.471504~7 0.00062673 Ii~.434~5~54

R Co05056715 0.0C071017 0.0C075598 C.0CC80473 C.CCd85663 C.CCCglI88 0.ccc97069 0.00103330 c.c£109994 C.0CI~7088 C.0C124639 0.00132578 0.CC141135 C.00150544 C.00160040 Co0C170362 C.0018134~ C.0C19~045 C.0C205496 C.CC2197,~ 0.CC232857 C.CC247875 C.CC263862 C.CC280875 C.00298~5 C.CC918278 0.CC238805 C.0C36CO5~ C.CC383917 C.0C4C8~77 Q.CC~35C35 CoCC&E~092 0°eC492955 C.0CE~752 C.CC558595 C.CCS~4b2Z 0.CC&32~71 0.¢C67~795 0.0C7!7251 O.tCTE~509 0.~C812751 C.CC~517C C.~(92C968 C.CCgEC~6 ¢,01C4259~ r.C!IIOSO0 0.~!~2547 C.C125~81~ C.C13C0001 C.C~&26413

POT~R i14.39~40327 I14,352~7986 I14,30722441 I14.55856505 i14.20751774 114.15269095 I14=0542828] II%.032C813C I13.965~63c6 I13t89589755 I15.82043794 113o74072945 I13.656CC494 i13.56558554 113.47038005 113°36888509 I13.26i18~64 i13.146~4997 Ii~.0~5~g05 I12.897~566C 112.76155366 L12.6176272C i12.4653157~ 112.3042~99C i12.133896~? III.95B~CeSa III.7~379616 III.565C7~1~ IiI.35125~20 iIi*127~93~ IIG.@9222Z & ii0.6439!221 liO. 5oZ3t]6~ IIC.IC678592 155.8167~4&F 109.511~9~35 Iu9°19o3~0~2 !0~.8526e870 I08.4977247~ I06o11472n97 I07.7~293v07 I07.31i~1507 I06.8899c~79 136.4373!~? 1C5.96282612 105.46576583 104.945373!2 1C4.400~62~9 103.8~i~577 i03.236147]q

120

R 0.01518420 0.016153~9 9.01720595 0.01831564 0.01c49690 0.02075434 0.02209288 3.02351775 0.025~3451 0.0266~910 0.02436782 0.03019738 0.03214455 0.c342!e12 ~.c3642509 3.03877421 O.O&~2749B ~.0&79%693 0.04~7062 0.04079707 0.~52998e6 Q.~561Z6~& 9.06005467 0.C6~e2786 0.06~050~5 9.0724~e76 n.0771~72 ~.CS?OSSOQ 0.487~7903 ~.~!449 Q.09coz3&! ~.I053¢c22 C°1!2~96~ ~.~104~2~7 0°~271~577 0.!~53~52 p n.[4&CF?66 "~.!533~a97 ~.1572~551 0.~7277 ~°A C.18~ P]aO r.lqEe~=P C.20e~5~ 0.72717o!6 ?.2~7~2~2 q.252~3960 t.2691a~5 n. Tg~5~&~O 0.~04e~277 ].~2&652~7

POT*R 132.614102~2 ~01,q642~168 I01,2~544~99 100.57652193 99.83624548 49o06337189 98.25667288 g7.41495880 96.53709~20 95.62199050 94.65863473 93°67606060 9~.64337C04 51.56975020 90.&S&SI64B ~Q°25716689 48.~9745~95 86.~5542370 ~5°5714!373 ~&.245eSC31 52°87e57717 ~I.47266275 80.025289[0 78.~3732549 77.0n861545 75.439264~! 73.82980576 72.!8~242Q5 70.&9497495 68.772~33~3 67.t1509c37 65.22700tO& 63.4©80~2~0 61.5621~!58 =9.693~7956 57.Pn6c=°55 55.C3745747 55.999~570¢ 52°08~8t82! 50.!669&c3¢ ~8.2~3~&~ &6=3~&2~v7% &~.~2923~02 &2.~nS~462~ ~9. e67c~5~7 ~8.52cC6c na ?£.~¢~93775 ~.1c3745~4 33.&20697~2 ~1.e76~L O ~

R 0.34559075 0.36787944 0o~9160563 0.41686202 0.44374731 0.47236655 0.20283158 0.53526143 0.56978282 0.60653066 0.64564853 0.68728528 0.73161563 0.77880078 0.82902912 0.~8249690 0.9~941~06 l.nO000000 1.56~4944~ 1.133~48~5 1.20623025 1.28&02542 [.36683794 1.454991al 1.54~330~0 ~.(4472!27 !.7550546& 1.66~2a556 !.c8~7~7~7 2.~7~00C~ 2.25~5~470 2.39887529 2.55758946 2.7~82~1~ 2o8~350594 ~.0~02Z685 ~.~7~7~77 3.~ n~&296 3.715~507~ ~.c5~07672 45.26a~56~

POT~R 29.97184544 28,30284g94 26,67640471 25.073730g5 29°51055843 21.9@292125 2~.&9668626 19.05833929 ]7.67473490 16.~5156923 15.09295098 13.90146740 12.77815007 11.72289872 Ic.7344~886 9.81070410 8.94904892 ~°14664555 7.&0088048 6.7094664~ 6.07C50816 5.492~2537 4.9~327961 4.45159562 ~°0t52250~ 3.6018051~ 3.23P65182 2.912~2&~ 2.6212~356 2.~6064044 2.12797[3& ~.92021506 1.7~460973 ~.56~68987 1.02t2!935 ~.28772303 !.16e47132 ~.Q~&96712 '.09617277 '.~©OC~O0 Z.O:~90CuO0

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ELEmEnT Z=l16 NUCLEAR CHAR~E=116.0 SHELL (1S1/2) (2S1/2) (2P1/2) (2P3/2) (3S1/21 (3P1/21 (3P3/2) (3D3/2) 13D5/21 (451/2) (4P1/2) (4P3/2) (4D3/2) (4D5/2) (4F5/2) (4F7/21 (5SI12) (5PI/21 (5P3/2) (5D3/2) (5D5/21 (6S1/2) (6P1/2) (5F5/2) (5F7/21 (6P3/2) (6D3/2) (605/21 (7S1/2~ (7P1/21 (7P3/21

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 2

TOTAL 116

R 0,0000012g 0.00000137 0, C00001~6 0,00D00155 0. C0000165 0. C0000176 0.00000187 O, CCOOCI:gg C, 000002L?. 0,00000226 0 . C00002~1 0,0000025~ 0.00000273 0.60000290 0. CCC00309 0.00600329 0,00000350 0,00000373 C, 00~003~7 0, C0000422 0. CCC60@50 0,0000047~ 0.60600509 C, 00000542 8.00800577 0. CC00061~ 0,00C00654 0. C00066$6 0,00000741 0, C060078~ 0.00000840 0,000008~4 0,000009~2 0,00001013 0°C0001078 0.00001148 0,00001222 0.00001301 0.~0001365 0. C0001474 0.~6001589 0, O0801670 0.00001778 0.000018~3 0. C6002015 0.00002145 0.60602283 0.00002430 0. C0002587 0.C0002754

RACI~S= 7,3772 FERMI

SURFACE T~ICKNESS=0.5666 FERMI

E~ERGY EIEENVALUES 8¥[8686S E L F C T R E NVOLTS 1 , 5 5 6 1 4 7 4 5 0 04 2 . 1 1 7 1 8 5 3 0 6 05 3o22868705603 4.392725596C4 3 . 1 6 4 ~ 4 3 6 D 03 4 , 3 0 5 3 7 5 9 0 0 C4 2.17711678D 03 2.962036786 C4 B,75qO18710 02 1.191690770 C~ ~.40660320D02 I. I43755840 C4 ~ o ~ 8 8 6 0 8 ~ C 02 8.16163020~ C3 5o407243420 02 7.39671744D 03 5 . 0 1 4 9 1 8 Z 2 0 02 6.82294868D 03 2o5658866~C 02 3 . 4 0 0 0 6 8 7 1 0 C3 2 , 3 8 4 3 7 3 0 0 0 02 3 , 2 4 ~ 0 1 1 0 0 6 03 1 , 6 8 7 0 8 4 8 1 ~ 02 2.295329500 03 1.3@555391D02 1.898692~5603 1.287213660 02 1.75129280~ 03 % 0 4 ~ 1 @ 4 6 4 6 01 1,231163286 03 8.72434423£ 01 1.186972200 C3 7o~01156540 OI 9.525283510 C2 ~oI~5633680 Ol 8.975332450 02 4 , 0 ~ 5 0 3 0 ~ 3 0 O1 5 , 5 7 1 4 1 1 7 5 0 C2 2o83672707D Ol 3.859~52270 02 2°550876370 Ol 3.470543830 ~2 1.45591621001 1,98081768602 Io12808618D Ol 1.534769090 02 1.03~454340 01 1.414208816 02 £.73651426~90 1,32473640D02 6o47004484D O0 8.802690]00 01 2 . 5 0 5 9 3 2 1 5 £ O0 3.40930~870 CI 2.06234751D O0 2.805885660 C1 1 , 7 6 7 0 4 2 7 9 0 O0 2o404114730 CI ~.548564290-01 1,290110826Ol 4 . 2 8 1 1 7 0 0 7 6 - 0 1 5.82466032D CO 1 , 0 4 4 0 1 7 1 7 0 05

EETtR 1.54750048 1.647~956 1o75353386 1.86661816 1.~86993~ 2.11513107 2.25152966 2.3~672198 2.55127451 2°71579013 2°890g1043 3.07731818 3.27573997 3.486948~3 3.71176771 3.95107160 4.20579182 4.~7691905 4.76550711 5.07267689 5.3@~62050 5.74760563 6°I17£8015 6.51217699 6.£3171918 7.37822523 7.85341~74 8.35911416 8=89726293 9.46991S73 10.07926898 lC,72762748 11.417@5123 12.15134228 12,93205557 13.76250579 14.64877390 15,5851134/,.. 16°58395624 I~.64591742 18.77479~36 14.97459435 21.24048537 22.60384~65 24.04222925 25.56~37299 27.19017363 28.gC~67433 30.73303787 32.66551192

RADIAL EXPECTATION VALUES (80HRUNITS) II(R~R~RI I/R R R~R R*R~R~R C.C 2 0 4 . 7 3 2 5 7 0.00~141 1 . 2 ~ 4 5 4 0 - 0 4 4 . 9 2 2 1 3 £ - 0 8 C.O 55.76937 0.037390 1.735220-03 5.70~25D-n6 CoO 57.27987 C.024532 ~.9~694~-03 2.88535~-06 8.87616D 04 30.07850 0.0426q6 2.2303]~-03 9.8740]D-06 C.0 19.30543 0.099709 1.15706D-02 2.073870-04 0.0 19.56615 0.091534 9.96q?3D-03 ~.63~50U-0 & 2.38082D 04 12.3~549 C.]1674] 1.591480-02 3.97775~-0~ ~.336740 03 12.29777 0.09£206 1.15749~-02 2.363821-04 2.782050 03 ii.254~4 0.108903 1.306240-02 2.93635D-04 C.~ 8.16620 0.2~3793 5.~R8]~0-02 3.85632~-0~ C.O 8.15628 0.208440 4.97831D-02 3.637330-03 7.136878 03 5.70550 C.2538&I 7.33084D-02 7.75354~-03 1.282830 03 5.54233 0.244530 6.802P&~-02 7.20032~-03 7.g0740~ 02 5.18857 0.256248 7.545~30-02 8.57648~-03 2.187160 02 4.08567 0.234816 6.3&g64D-02 6.740610-03 1.68361D 02 4.85416 0 . 2 4 0 2 5 2 6.631~91-02 7o304151-03 C.0 3.78372 0.410707 1.97363~-01 5.395241-02 0.~ ~.70400 0.423769 2.021341-01 5.73444~-02 2oI0464D 03 2.75325 0.510623 2.926500-01 1.199000-0~ 3.472~I0 Q2 2.5~931 0 , 5 3 4 1 3 5 3.23071D-01 1 . 5 ~ 0 7 0 - 0 1 2.09477D 02 2 . 4 1 2 7 9 C.558800 3 . 5 3 2 9 7 0 - 0 [ 1 . 8 0 ~ 2 3 0 - 0 1 C.C 1.72588 0.83~674 7.75434D-01 8.327450-01 0.0 1.61607 ~.8776&0 8.60255D-01 1.O&238D O0 &o5667DO 01 Z.08038 0.623240 4.48203~-01 3.213170-0~ 4.035~20 OI Z.02635 C.637573 4.690800-0! 3.524330-0! 4.633850 02 1.21~53 1.08q813 I.~2649~ O0 2.507290 O0 5.573716 C! 0.98@13 1.321606 1.9R162~ O0 6.09011D O0 3.17604D 0! 0.91077 1.40~O&O 2.25762U O0 8.01718~ 00 0.0 0.68568 1.91588~ 4.1~096~ O0 2.49608~ O1 0.0 0.57802 2.251250 8.761950 90 5.30582D 01 3.8~6370 Ol 0.38283 3 . 3 3 6 1 7 8 t . 3 0 2 2 6 0 01 3.053926 02

1,42041668C 06

R POT*R 0.00002931 3 4 , 7 1 2 3 8 3 4 3 0,00003120 36.87891942 0.00003322 39.17029128 0.00003536 41.5q147888 0 . 0 0 0 0 3 7 6 4 44.147149~4 C.00004007 46.84150~33 0.00004265 49.67811164 0.00004540 52.85~30~3 0~00004833 55.76787~DI C.00005144 59.08101723 0.00005476 62=48C70qC8 0.00005829 66.03650741 0.00006205 69.73075764 0.00006606 73.~4300~45 0.00007032 77.48~7307 0,00007485 81,45938225 0,00037968 8 5 o 5 I I ( 3 9 5 0 0.00008482 89.57819584 0.00009029 93.60978767 0.00009611 g7.~427011 0,00010231 101,30810111 C,00010891 I04,80012389 0,00011593 !07.£23603q3 0,00012341 110.5~49~964 0.00013157 112.630~6484 C.00013984 I14.084~7758 0.00014886 I14.q8385~63 0.00015846 115=467895~9 0.00016868 ]15.6£6384~C 0.00017956 115.7~0629~5 0.00019114 115.8221416~ 0.00020347 115.626667~2 0.00021659 115,82015064 0.00023056 ]15.80916861 0.00024543 115.7q582176 0.00026126 ~15.7~llgEe~ 0.00027811:15.76540446 0.00029604 115.7~84~638 8.00031514 115.730270f~ 0.00033546 118.7]080048 0.00035710 115.689~5368 0.00038013 115.867~396~ 0.00040465 ]]8.E~376294 C.00043074 115.6~822207 C.00045852 118.59090~66 0.30048810 118.5~171206 0.00051987 ~18.530508£2 0.30055308 1i5.467172~I C.00088876 ]15.46156~50 0.00062673 ~15.42355659

R POT~R C,0~066715 1 1 5 . 3 8 2 9 8 4 1 6 0.00071027 115,33969396 E,06075596 115.29351£21 C.CCCe0473 118.24428423 C.OCCESe63 115.19180&15 0.0CC$I188 115.13584456 C.00067069 115.07632131 C.00103330 115.01286696 C . 0 0 1 0 9 ~ 4 114.9453~577 G,06117088 114.873573][ 0.06124639 11~.79718586 0.00132678 114.71567527 0.00[4]235 i14.62~67286 C.00150~44 114.537g9727 0.0C160040 114.44068525 ~.0C170362 I14.33734!36 0.0C181349 I14.12773768 C.001030~5 i14.1115133c C.0~2~5496 I13.98832470 0 , 0 ~ 2 1 6 7 4 9 I13.8578144~ C.00232857 113.71961!93 C.00247875 113.57333217 C.00263862 I13.~1857588 C.CC260879 113.25492874 C.0C298995 113.081g6085 C.00318178 I12.89922604 0.0C338805 Ii2.7062610q 0.CE360656 i 1 2 . 5 0 2 5 8 ~ 8 0 C.0£383£17 I12.2876~703 ~.00~c8677 1!2.0elG7762 C.CC435035 111.82218528 0.0C46~092 iii.5704565< 0 . 0 0 6 9 2 9 5 9 111.36530~54 0.0652~752 IIIo02611~7C C.005~8595 Ii0.7322637~ C.CC5~4622 1 1 0 , 4 2 5 0 8 0 2 ~ 0.00632672 110.09788486 0.CC673795 I09.75597237 C.00717251 I06.396617~7 0.00763509 108.01909099 0.CC8]2752 i08.62269882 C.00865170 I08.2064~275 0.CC920668 107.76962163 C.CC~80366 107.3119~555 C.01043594 I06.83217620 C.01110900 I06.3296930~ 0.0~182547 105.80358433 0.01256814 i05.253272~5 C.01340001 i0~.~7773416 0 . 0 1 4 2 6 4 2 3 I04.3761854~

121

R 0.01518420 0.0161634~ 0.01720585 9.01831564 0.01640690 0.0207543& 0.02209288 0.02381775 9.~250348~ 9.~2664910 0.02836782 0.030~£7Y8 0.032~&&95 0.03421812 0,03642800 0.0387742~ 0.04127493 0.047~369~ 0.04677062 0.0497~707 0.05299866 0.056416~4 ~.06005467 0.068~2786 0.06805~88 0.37243976 0.07v11172 0.08208500 0.08737~03 0.00~914&~ 0.09~0134] 0.~0539922 0.112~c689 0. t ~ e ~ 3 2 9 7 0.12713573 0.13533878 0.14&06366 0.i8335&q7 0.1632455~ 0.17~77894 0.~9&98[~0 0.~9691~68 0.20961~39 0.2231~0!6 3,23752062 0.260!&635 0.28680a~3 0.304~8277 ~3.32a65247

PCT~R I03,4476029~ 192,7e092~22 IC2.10499281 101.~P861559 100.64054774 99.8~984240 99.04&3722~ 99.193~5105 97.306~4440 96.38227823 95.41912254 94.~]642356 93.37~28372 q2.28890078 91.!6261260 69,£o395~44 £8.78272288 £7.~29012a2 86.23~!8749 8&.8957597~ ~3.51721238 92.~97822&~ 80.63758672 7~.]3633646 77.593943!4 76.m~059338 74.3869!3~7 72.72400238 71.07331367 6q.2864982~ 6~.5~536175 65.7!1890&e 63.87859373 62.01~76397 60.~670354 ~£.2~736557 86.32550092 54,404q273~ 52.~7833504 50.54830894 48.61818859 &6.60265696 &4.77714~15 42.6769495~ 40.99625205 39.!775~922 37.3023~038 35.49!C131~ 37.70@969n6 u[o95767712

POT*R R G,34559078 30.24297525 0.367979~4 28.56405008 0.39160563 26.92230735 0.41686202 25.3147!577 0.&43747~1 23.74108~26 0.4723668~ 22.20439967 0.~0283188 20.71051581 19,266274q0 0.83826!4~ 0.86978282 17.87834687 0.606~3066 IE.55207517 0.6~864853 15.29118990 14.09792474 0.68728928 0.73161~63 12,97303610 0.77880078 11.916174~7 0.82902912 10.92586131 0.882496£0 q.9998215~ 0.93941306 9.1352£826 ],O000000O 8.32942767 1.06449446 7.57963367 1.13314848 6.88369586 1.2062~02~ 6°2?976433 5.646~8302 ~.28402842 1.36683794 5, t 0 1 2 c 3 3 8 1.~544914] 4,60328936 1.54883030 4.19010096 ].64872127 3.72938288 1.75505466 3.36852637 3.0347335~ 1.P6824596 [.98873747 2,7350q~00 2.]170n062 2.~666q860 2.25353479 2.22666704 2.39887529 2.01226408 2.58388946 ].82090290 2.71828!~3 !.650~8374 2.89359594 [.49789667 3.08021685 1.36202877 3.27£87977 1.2~077B82 3.49034206 I.I3254033 3.7154507~ 1.04057676 3.05807672 ~.0~096304 4.21018726 !.oOCO0000 45.26348618 1.00000006

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT 1=i17 NUCLEAR CHARGE=lIT.0 8AC15S: 7,3857 FERMI SURFACE THICKNESS=O.3~66 FERMI SHELL IiSll2I (2SI/2} (2PI/2} (2P3/2) (391/2) (381/2) (3P3/2} (3D3/2| (385/2) (491/2| (4PI/2) (4P3/2) (4D3/2) (4D5/2} (4F5/21 |4F7/2| (591/2) (5Pl12) (5P8/2) (383/2) (5D5/21 (691/2} (6PI/2} (5F5/2| (577/2) (6P512) (603/2) (685/2) |7S112) [7Pl/2) (7P3/21

G 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 3

TOTAL 117

R

0.00000129 0,00000137 0. CCCOC146 0. CCCCC~55 0.00000165 0. CCCCC176 O.CO~OOiE7 0.60000199 C. C O C ~ Z ~ . 0. C C C 0 0 2 2 6 C.~C000241 6.0C000236 0.00000273 C. COCC0290 O. COCOC3C9 0.~00~329 0. C000035~ 0o00000373 0. COC00397 0. C~000422 0. CCOC0450 0. CCC00479 0.0000C509 0. CCC60542 0. C0060577 0. CC000614 0. CC000654 O. CCOCC6~6 C.00000741 C, C0006789 O.~CCCC8~C O, COCCCS~4 0. CC000952 6.00001013 0.00001078 C. 00001148 0.00001222 O. COCCI3CI 8.00001385 0.00C01474 0. CCC01569 0. CC001670 0. CCC01778 0. CC001893 0.0CC02015 0.00002145 C. CCC02283 6. CCCC2~30 0. COC02567 0.60002754

E~ERGV EIGENVALUES ~YESERCS ELECTREN VOLTS 1.59465758~ 04 2.169578480 05 3.324126660 03 4.522374050 C4 3.26148487~ 03 4o437348025 C4 2.221633908 03 3.022602290 C ~ 9.038554768 02 1.229722490 04 ~.68604139~ 02 I.!81761996 C4 6.146256570 02 8o362168450 03 5.54617946~ 02 7.54574353~ C3 5.138051530 02 6.990479248 03 2.861733930 02 3.62!368865 03 2.478283660 02 3.371778270 C3 1.)40625250 02 2.368172870 03 1.444291010 02 Io965001240 03 1o33106186~ C2 !.810949600 03 9.428163270 Ol 1.282729931 03 8.087823088 Ol 1.23642587~ 03 7.3451~9830 O! 9.993364730 C2 6o48413746~ 01 8.821863540 02 4.280754948 01 5o836340295 02 3.~03710000 01 4.086645810 C2 2o701942638 O1 3.6760740!C 02 1.57171732~ 01 ~*13836857~ C2 1.232879408 01 1.67738940~ C2 1.153151700 CI 1.56889749~ 02 1.682709519 01 1.473058770 02 7.08856058~ O0 9.644199328 C1 2.938350628 O0 3o997714170 OI 2.442567148 O0 3.323185870 Ol 2.035793130 O0 2.769757620 Ol 1.151201658 O0 1.566244398 01 5.080744080-01 6.912504740 00 1.06N748860 03

RADIAL EXPECTATION VALUES |BCHR UNITS) R~R*R~R IIIR~R*RI I/R R R*R C.O 209.86971 0.00~976 1o194110-04 4.63875D-08 0.0 57.38938 0.026709 1.675330-03 5.335510-n6 0,0 59o13703 C.027900 1.04274U-03 2.64708D-06 8.874690 64 30.39497 0.042266 2.I8607~-03 9.49149D-06 0.0 19.79900 0.098077 !.12014~-02 1,94604D-04 C.0 Z0o11333 0.089906 9.626270-03 I,~2590D-04 2.47482~ C~ i2o48072 0.~15491 1.357628-02 3,81134~-04 4°510320 03 12.~82~9 0.098085 1.121698-02 2.260348-04 2.868048 03 li.36925 C. I04837 1.280010-02 2.819050-04 C.O 8.35914 0.210338 5.023!ID-02 3.616161-03 C.O 8.56471 0.204864 4.810678-02 3,39816D-~2 7.449478 03 3.78056 0.250815 7.157900-02 7.390838-~3 1.342010 03 5*61735 0.241438 6.719760-92 6.841208-03 E.1942I~ 02 5.25234 C.253105 7.367038-02 8.171991-03 2.272300 02 5o05060 0°231721 6.181158-02 6.378458--03 2.036~08 02 4.91511 0.237175 6.460448-02 6.924980-0~ C.O 3.87360 0.412324 1.905030-01 5.025148--02 C.O 5.70~05 C.415828 ~.946580-01 5.320650-02 2.21264~ 03 2.78738 0.503226 2.8423~D-01 1.~30020-01 3.670180 02 2.60469 0 . 5 2 5 2 7 0 2o125258-01 1.413630-01 2.10343~ 02 2.45348 ~.5498~5 3.420748-01 1.69305D-01 0,0 1.77576 C.815403 7,398o9t-01 7.56a170-01 C.C i.~7860 G.855023 8.162200-0! 9.35283C-C1 4.547860 01 2.12750 C.609213 4.278750-01 2.90756~-0! 4.277088 Ol 2.07203 0.623192 4.476278-01 3.18652D-C~ 5.001598 02 1.15233 1.063521 ~.262390 O0 2,25942£ 00 6.218~28 Ol 1.02897 1.272613 1o832338 O0 5.128700 O0 3.534568 01 0.95941 1.353960 2.3779!C O0 6.670338 00 C.O 0.72097 1.831706 3.750368 O0 2.052550 O~ 0.0 0°61815 2o116338 5.065608 00 3.98943~ 01 4.91098D 01 0.41748 3.051525 1.078878 01 2°023960 02

1.455425420 06

FCT~R R POT*R 1 , 5 5 9 1 6 7 4 3 0,00002931 34.97523EE5 1.65571893 0.00003120 37.15834652 1.766~5417 C.00003322 29.46728026 1.88C69107 0.00003536 41.90706760 2.00197441 C.00003764 4%.48242363 2.13~07763 0.00004007 47.19759~85 2.26830461 0.00004265 50.05619497 2.41479162 0.000045~0 53.060~2&C~ 2.37030941 0.00004833 56.21332909 2.73626543 ~.00005144 59.513z2756 2.~1270610 0.00005476 62.95927917 3.10051933 C.00005829 66.54645744 3.30043723 0.00006205 70.26740315 3.31323871 C.00006606 74.1!0650~7 3.73~75267 0.00007032 78.05986067 3o980860~8 0.00007485 82.0926938~ 4.23750192 0.00007968 86.17943744 4.31067362 0.00008482 90.28139520 4,80143788 C.00009029 ~4.24904174 5.11092406 0.00009611 ~8.32002686 5.44033326 0.00010231 IC2,|1731353 5.79094276 0°00010891 ]05.64822143 6.16411063 0.00011593 10S.86624176 6.56128063 0.00012341 111.47968104 6.98398732 0°00013137 I~3.573820E7 7.43386147 0,00013984 I15.05022173 7.91263569 0.00014886 115.96460114 8.42215031 0.00015846 116.45771219 8.96435~45 C.00016868 II6.6~070044 9.54133745 0.00017956 I16.786~4879 10.15528531 C.00019114 I16.819C875& IC.80853749 0.3C020347 I ] 6 . 8 2 3 ~ 3 0 ~ ii.50356868 0.00021659 116.81698363 12.24306079 0.00023056 1!6.80567651 13.02960982 0.00024543 !16.79215808 13.56683278 6.00026126 ] 1 6 . 7 7 7 2 ~ 7 6 14.75627~27 0.00027811 216.76111207 15.70271287 C.C0019604 I16.7~3~9!06 16.70910688 0.30631514 1i6.725245C9 17.77909942 0.00033546 116.70536768 18.91652248 C.00635710 I16.68~C8314 ~0,12539934 C.00038~13 ]16.66!2cc97 ~1.40~94595 0.00040465 I16.83692077 ~2.77456903 0.09043C74 I ] 6 . ~ I 0 8 ~ 3 7 24.22886186 0.00045852 i16.58295548 25.7625~619 C°30048810 ]!6.55314~46 27.39570944 0.0005!957 I~6.~2128695 25.128286C7 C.90055308 ]16.48725360 30.96553174 0.00C5~876 !!6.~5090778 32.9[273848 0.0005~673 I15.412~0521

R

C.00066715 0.00071017 C.CC075598 ~.0C080W73 0.CC6~5463 C.0CC9]188 C.0C~7069 C.CC103330 C.00109994 0.00117088 0.0C124639 0.00132678 0.0C141235 C.00150344 0.00160040 C.CC170362 C.CCI~1349 C.0C192045 0.002C5496 C.00218749 C.CC222857 C.CC2~7875 C.00263862 C.00280879 C.0029~95 C.00318278 C.CC338805 C.00360656 C.CC383917 C.CC408677 C.CC425035 0,0C463092 0.CC492959 0.00524752 0.CC558595 C.00564622 C.CC63297~ ~.CC873795 0.0CV17~51 C.CC343509 ~.C{812752 C.CC~65176 C.<0920866 C.CCq~0366 C.0!043594 O.CIZI09~G C.C]!82547 C.012588!4 £.t13~0001 C.C14~6~23

POT=R I16.3706~367 116.32651269 I16.17939320 116.22915725 i16.175b1767 i16.11837776 i16.0578309c 115.99316069 I15.9243~981 i13.85113055 I15.77328420 113.69054076 i15.60262879 115.50926509 i15.41015452 I15,30498969 I15.19345077 I!5.0752051~ 114.949&O7&C 114.81719853 i14.b7670606 I14.518C4~40 114.37060647 i14.~04588!] ii4.0~8~474& i13.8434291 c 113.64759780 I13.44093950 i13.22296128 i12.99313681 i12.75093026 I12.4957652~ !i2.21705368 Iii.94418126 Iii.6465~742 iii.33336842 iii.0040767& 110.65792218 iiC.29417966 IJ .NI~I02~7 109.51093~76 169.0895272 c 138,~483066 ~ 108.i858156C i~7.7001q307 1C7.19117266 iu6.ebO~72~! 106.10417o06 105.5227298[ iO4.Si&69442

122

R 0.01518420 0.01616349 0.01720595 0.0!83156~ 0.01~49690 0.02075434 0.02209288 0.02351775 0.02503451 Q.02664910 0.02836782 0.03019738 0.03214495 0.03421812 0°036425O0 0.03877421 0.04127495 0.04393693 ~.04677062 9.~&978707 0,05299806 0.0~64161& 0.06005467 0.06362736 0.06805085 0,~7243976 9.0771117~ 0.0820~500 0.03737903 0.0930!~0 ©.09901341 ~.!059cq22 ~.~121968~ C.!Ic43297 ~.]27~3573 ].13833528 r.!4&06386 C.15335&97 ?.]632455~ 0.!73773 ca 0.!849814~

0.2~06!i~e ~.22~13016 C.23752082 0.2528396Q ').26mi~35 i].~865048~ <~.7246~747

POT#R !5~.27976305 I03.6162432& i02.9231684~ i02.!9931777 I01.44~44126 I00.65428~25 99,83063592 CB.97129869 98.075!46~4 97.14110402 96.16815096 95.~5532538 94.10173761 93.0065~849 91.86927151 e0,6893297o 89.46661962 88.20127512 ~6.89367681 ~5.5~31243 8@,15359409 82.7?]70668 8!.24857!50 79,~3399842 78.~7790099 76.58055361 74,c4268250 7~.265~66~ 7].55C40~45 69.79916457 68.0~58256 66.1~5716,7 64.~&~22069 6~.4745852& 60.5792667& 58.6672203S 56.7429~68] 52.87]27681 ~0°C2cS853! 48.c8722a35 aT. OSC~YOq& 45,12~67~8 g~.2~&52647 41.~2434C~ 39o~55Z5367 37.6~c76n7! 3~.v~c07256 33,eg623536 32,23=67757

R 0.34559075 0.36787944 0.29160563 0.~1686202 0,443747~I 0.47236655 0.50283158 0.535261a3 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.00000900 !.06a49446 I.]~314845 1.20£23025 1.28402542 [.36683794 1.45~9~14! 1.6487~]27 2.75505466 1.8682a598 [.C~873747 2,!IV~nnt~ 2.25353470 2,298875~0 2.5~8946 2.71829183 2.8~5595g4 3,0802168~ 3.278~7377 3,&ge~&20£ 3.95507672 4.21015726 45.26~456~8

POTmR ~.51110227 28.82369312 27.17!76q37 25°55331942 23.96957829 22.42373521 20.92229288 I~,47215407 !8.07974374 16,75ooa848 ]5.48642383 14,29079655 13.16365634 12,10~40222 II, Ii131513 I0.IB190535 9.~1228606 8.50255012 ~.74715304 7.044q3312 6.394!0396 5,70304982 ~.240!5602 4,72367872 ~.2716~6t0 3.85186098 3.47]90727 3.12~2~103 2,82109435 2,54483Z12 2.2976c7~3 ~,97~9935~ ~,88008069 ~,70440005 ~.5475C~!3 1,28t]~lq7 ~.16768~77 1.06876250 !.09660~70 ~,3C~90000 !.OCnO000C

RELATIVISTIC HARTREE-FOCK-SLATER

ELEMENT Z=118 NUCLEAR CHARGE=118.0 SHELL (]$7/2; (2Sl/2) (2Pl/2; (2P3/2} (3Sl/2; (3P1/2) (3P3/2; (303/2; (3D5/2; (#$1/2) (#P1/2; (#P3/2; (4D3/2) (#D5/2) (#F5/2; (4F7/2! (5S1/2} (5P%/2) (5P3/2| (5D3/2) (505/2) (6Sl/2; (6P1/2; (5F5/2; (5F7/2; (6P3/2; (603/2; {6D5/2) (7S1/2; (7P1/21 (7P3/2;

Q 2 2 2 4 2 2 # 4 6 2 2 # 4 6 6 8 2 2 # 4 6 2 2 6 8 4 4 6 2 2 4

TOTAL 118

R 0.00000129 0.00000137 0.00000146 0.00000155 0.0000~t65 0.00000176 0.00000187 0.00000199 0.00000212 0.00000226 0.000002#1 0.00000256 0.00000273 0.0000029~ 0.00900309 0.00000329 0.00000350 0.00000373 0.00000397 0.00000422 0.00000450 0.00000479 0.00000309 0.000005#2 0.00000577 0.00000614 0.00000654 0.00000696 0,00000741 0.0000"789 0.000008#0 0.00000894 0.00000052 0.00001013 0,000010~8 0.00001168 0.00001222 0.00001301 0.00001385 0.00001474 0.00001569 0.0000~670 0.,0001778 0.0000]893 0.00002015 0.00002~#5 0.00002283 0,00002430 0.00002587 0.00002v54

RADIUS= 7.3941 FERMI

SURFACE THICKNESS=0.5666

ENERGY EIGENVALUES RYDBERGS ELECTRON VOLTS 1.63#14621D O# 2.223304940 05 3.422582040 03 4.65652555D 04 3.3619559#D 03 4.57400!9]D04 2.26663#110 03 3.08382371D 04 9.326621780 02 1.268914870 C4 8.974904950 02 1.221062740 04 6.295667880 02 8.568##5030 03 5.687069030 02 7.737#28030 03 5.26266762D 02 7.16001718D 03 2.760519250 02 3.755769250 03 Z. 575391#00 02 3.50389726D 03 1.79503335D 02 2.##219672D 03 1.093860210 02 2.0324#708D 03 1,3755966#D 02 !.871540490 03 9.813871970 01 1.335206720 03 9.457504980 01 ].286721930 03 7.700209210 01 ].0#7636560 03 6.82#008720 01 9,28#268580 02 #.#87994290 01 6.10605087D O~ 3.1740#3570 01 #.3~838~500 02 2.855802~4D 01 3,885405570 02 h 6 9 1 1 4 8 3 5 0 01 2.30085806D 02 1.3#139670D 01 1.82501045D 02 1.269592290 01 1.727318400 02 1.19#3110!D Ol 1.624805960 02 7.7138#7690 O0 1.04949212D02 3.3779502#D O0 #.59580808D 01 2,827830360 O0 3,8#734804D 01 2.30900363D O0 3.1#1#68710 0% 1.353222680 O0 !,84110006D 01 5.872390670-01 7.989563680 00 1.096044400 05

POT*R 1.57081268 1.672!1520 1.77994c90 1.89473780 2.01692703 2.1469945# 2.2954#798 2.43282765 2.58970855 2.75670266 2.93##6124 3.12367737 3.32508856 3.539#7962 3.76768560 4.01059#99 4.26915306 6.5##36545 4.83730187

5.1#910013 5.#8097035 5.83#19935 6.21015539 6.61029302 ~.0361583# 7.48939435 7,97170665 8.48506939 9.03135139 9.61262259 10.23116057 10.88929738 11.58952640 12.33448034 13.12698326 13.96996742 14.86657000 15.82009#68 16.83402609 17.91203533 19.0579838# 20.27592618 21.57011C92 22.94497928 24.40516075 25.95546#96 27.60086894 29.3#6#9842 31.19760189 33.15951~70

VALUES

FERMI

RADIAL EXPECTATION VALUES (80HR UNITS; I/(R*R*R; I/R R R*R R*R*R*R 0,0 215.21936 C.008813 1,15#670-04 #.3~0150-08 0.~ 59.08373 0.036095 ~.617050-03 #.988280-06 0.0 61.10502 0.027271 9,996720-04 2.451540-06 9,18225D 04 30.71279 0.0#1843 2.1430!D-03 9.126520-06 0.0 20.31237 0.096#62 1.084220-02 1.82559D-0# 0,0 20.68888 0.088292 9,292060-03 1.42#61D-04 2.57219D 04 12.62678 0.110243 1.52#750-02 3.653130-04 4.69015D 03 12,52718 0.096986 1.106660-02 2.162180-04 2.955890 03 11.08363 0.103791 1.2545~D-02 2.70752D-~# 0.0 8.55883 0.206933 #.86318D-02 3.39082D-03 0.0 8.58230 0.201333 4.648080-02 3.174070-03 7.77453D 03 5.85603 0.2#7850 6.99059D-02 7,04838D-03 1.#03650 03 5.69276 0.238#07 6.552~80-02 6.503680-03 8.#88500 02 5.31619 0.25021# 7,19479D-02 7.790980-03 2.359750 02 5.11556 0.228707 6,01935D-02 6,04055D-03 2.110080 02 4.97597 0.230179 6.295770"02 6.566270"03 0.0 3.96632 0e405090 1.839030-01 4 . 6 8 1 7 0 D - 0 2 0,0 3,89756 0.4080#8 1.874700-01 4.9~3530-02 2.325670 03 2.84180 0.496018 2.76151D-01 1,06580D-01 3.87780D 02 2.65031 0.516880 ~.020810-01 ~ . 3 2 2 2 3 0 - 0 ! 2.295#10 02 2.49423 0.5#1268 3.3138%D-01 1.58614~-01 0.9 1.82686 0.796823 7.060640-01 6.88142D-01 O.G 1.73255 0.8333#8 7.751590-01 8.#I0350-01 8.137290 01 2,17431 0.595925 4.090190-01 2.640920-01 4.52570D 01 2.]1735 0.609581 4.27836D-01 2.892320-01 5.390#1D 02 1.28511 1,038639 1.203320 O0 2,043790 O0 6.89890D Q] 1,06783 1.228697 ~.70#690 00 4.383060 O0 3, q02#7D 01 0,99679 ].30516# 1.92610D O0 5,6#9780 O0 0.0 0.75587 1,756594 3.04404D 00 1.71#590 01 0,0 0.65632 2.003#27 #o523#80 O0 3.119220 01 5,936060 01 0,#4776 2.843#79 9.302850 O0 1.463770 02

1.491201280 06

R POT*R 0.00002931 35.23761802 0.00003120 37.#3726915 0.00003322 39.76373525 0.00003536 #2.22209152 0.00003764 4#. 81710049 0.00004007 #7,55305993 0.00004265 50.#3361382 0.00004540 53.46151825 0.0000#833 56.63835292 01000051#4 59.96#16642 0.00005#76 63.43704156 0.00005829 6 7 . 0 5 2 5 6 3 9 9 0.00006205 70.80317#46 0 . 0 0 0 0 6 6 0 6 7#.67738137 0.00007032 78.65880703 0,00007485 82.72503812 0.00007968 86.8#625136 0.00008#82 90.983593]8 0.00009n29 95.08732055 0.00009611 99.09478695 0.00010231 102.92855460 0.00010891 106.49539317 0,00011593 109.68802557 0.00012341 ]12.39366238 0.00013137 11#.51606485 0.0001398# 116.01502007 0.0001#886 116.9#505088 0.000[58#6 117.4#734216 0.00016868 117.68488931 0.00017956 117.78296637 0.0001911# I]7.81577770 0.009203#7 117,82049521 0.0C021659 117,81771115 0.00023056 117.80217022 0.00024543 ]17.78837076 0.00026126 117.77313454 0.0002781] 117,75667#31 0.0002960# 117.73899830 0.00031514 ] ] 7 , 7200~978 0,00033546 117.69975070 0.00035710 117.67801391 0.000380]3 ~17.6547&604 0.00040#65 117.6208%795 0.0004307# 117.60321462 0,90045852 117.57473487 0.00048810 117.5##29108 0.00081957 I17.5~175889 0.00055308 117.#7790689 0.00058876 117.43989633 9.00062673 117,#0028076

R 0.90066715 0.00071017 0.00075598 0.30080#73 0.00085663 0.00091188 0,00097069 0.00103330 0.0010999# 0.00117088 0.0012#639 0,00132678 0.00141235 n, 001~=0344 0.001600#0 0.00170362 0.00181349 0.00193045 0.00205696 0.00218749 0.00232857 0.002#7875 0.00263862 0.00289879 0.00298995 0.00318278 0.00338805 0.00360656 0.00383917 0,00#08677 0.00435035 0.00463092 0.00492959 0.00524752 0.00558595 0.0059#622 0.0~632972 0,00673795 0.00717251 0.00763509 0.00812~52 0.~0865170 0.90920968 0.00980366 0.0~04359# 0.01110900 0.01182547 0, S125881# 0.01340001 0.01426#23

POT~R 117.35800579 117.31290872 117.26#81825 117.21355#16 117.15892701 117.10073783 !17.03877785 116.97282818 116.90265952 116.82803195 116.7#86906% 116.66438544 116,57#83160 116.47970615 %16.37883387 116.27178#98 116.15827791 116.037978#1 !15.9]053930 115.77560010 115.63278670 115.48171092 115.32196997 115.1531#597 114.97#80515 114.786#9718 114.58775422 114,37808995 11#.15699853 113,92395343 !13,678/+0634 113.#1978604 113.14749755 112.86092141 112.55941349 112.2#230538 II~.90890541 !11.55850071 111.19036013 110.80373807 110.39787898 109.97202183 109.525#0~89 109.05726224 108.56683212 108.053340!3 107.~159927~ %06.95395983 106.36635662 105.75222730

123

R POT*R R 0.01518420 105.11053518 0.34559075 0.01616349 104,4#016283 0.367879#4 0.01720595 103.73992330 0.39160563 0.01831564 103.00858149 0.#1686202 0.019#9690 102.24#88013 0.#~37#731 0.02075#34 101.#075678# 0.47236655 0.02209288 100.61542076 0.50283158 0.02351775 99.74725971 0,53526143 0.02503#51 98.841956#0 0.56978282 0.02664910 97.89843695 0.60653066 0.02836782 96.91568125 0.6#56#853 0.03019738 95.89272892 0.68728928 0.03216495 94.82869693 0.73%61563 0.03421812 93.72281198 0.77880078 0.03642500 92,574466~5 0.829029]2 0.03877421 91.38327363 0.882#9690 0.04127493 90.14912670 0.93941306 0.04393693 88.87219545 hO0000000 0.0#677062 87,55286670 1.064#,.9##6 0.04978707 86.19159080 1.1331#8#5 0.05299806 84.78870161 1.20623025 0.0564161# 83.34#29390 1.28402542 0.06005467 81.85822585 1.36683794 0°06392786 80.33030250 ],454991#1 0.06805085 78.76049327 1.54883030 0.07243976 77.1#916549 1.64872127 0.07711172 78.4971#252 1.75505466 0.08208500 73.80567298 1.86824596 0.08737903 72.07629450 1.98873747 0.09301449 70.31069396 2.11700002 0.09901341 88.5107384~ 2,25353479 0.10539922 66.67857318 2,39887529 0.11219689 6#.81700867 2.55358946 0,%1943297 62.92972733 2.71828183 0.12713573 61.02130807 2.8935959# 0.13533528 59.09666093 3,08021685 9.1#406366 57.1601%083 3.27887377 0.15335#97 55.2%#98181 3.#q03#296 0.16324551 53.26380641 3.7154507# 0.17377394 51.30949276 3.955076v2 0.18498140 49.~5597916 #.21015726 0.19691168 67,09833811 45,265#56]8 0.2~961139 #5.#720699% 0.223~3016 43,551~4098 0.2375~082 41,65146869 0.25283960 39,77258293 0.26914635 37.91666~53 0.28650#80 36.08564192 0.30#98277 34.~829#391 0.32465247 32o513C9830

POT*R 30,77935535 29.08221765 27.#19787#9 25.79071830 2#.19649121 22.641603#6 21.13269882 19.67664773 ]8.27958958 16.9#615#8! 15.67934896 14.68081062 13.35076946 17.28835266 11.29157635 10.35771922 9.48376582 8.66677#6 ~ 7.9042#58# 7.19#09935 8,53#6#517 5,92#37883 5.36181873 4,84539109 4.37332896 3.9#365934 3.55418351 3,20251008 2,88608535 2.60223253 2,34819965 2.12119543 1.91843077 1.73717856 1,57681358 1,42888217 1,29717#05 ].]7779631 1.06973307 1.00696019 1,00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT Z=118 NUCLEAR CHARGE=119.0 SHELL (IS1/2| (2SI/2| {2Pl/2) (2P3/2) (391/2) (3PI/2) (3P3/2) (303/2) (3D5/21 (491/2| |4P1/2) (4P3/2} (4D3/2) (405/2) (4F5/2) (4F7/2) (59192} (5PI/2) (5P3/2) (5D3/2} (5D5/2) (691/2| (6P[/2| (5F5/2) (5F7/2) (6P3/2| (6D3/2) (6D5/2) (791/2) (7P1/2| (7P3/2) (891/2)

Q 2 2 2 4 2 2 6 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 4 1

TOTAL 119

R 0,00000129 0.060C0137 0.£CC00146 0, CC000155 0,00000165 0oC~000176 0,000601~7 0. C0000199 C,C~0C0212 0, CC000226 0, C~C00241 0,00000256 0, C3000273 0,00000290 0.000003C9 0,00~00329 0. C0060350 0,00000373 0,000003~7 0.00000422 0,00000450 0. CCC00479 0.00000509 0.00000542 0.60000577 0.60000614 C,£C~60654 0,60000696 O. CGOOC761 0. f0666789 0,060C6840 0.00000894 0.000009E2 O, f pO01013 0.0C001078 0.03001148 C.00001222 C. 00001301 3.00001385 0.00001474 ~.00001569 0. C0061670 C. CC001778 0.00001893 0. D0002315 0.00002145 0.00002283 0,00002430 0.00001597 8. CCC02754

RA~I~S= 7,4026 FERMI SURFAC£ THICKNESS=O.56~6 FERMI

EkERGY E]OE~VALUES FYESERGS ELECTRCN VOLTS 1,674677500 04 2,278448980 05 3.524438970 03 4,795104950 04 3.466358810 03 4,71608515D C~ 2.31235251D 03 3,146024960 C4 9,626041300 92 1.30965180~ C6 9.27627477D 02 1,262065010 04 6,449457260 02 8,774680090 03 5,~32279190 02 7,934990800 03 5,39107761D 02 7.334722820 03 2.864792220 02 3.89763576D C3 2,878288520 02 3,64389187D 03 I,~52655590 02 2,520593500 CB 1,54662127~ 02 2.10422463D 03 Io42310414~ 02 1.93617587D 03 1,02291822D 02 1.391710920 03 9.856133340 01 1.340956470 03 8,08~826520 01 1,100754{IC 03 7.200022570 01 9.795848700 02 4,713076108 Ol 6,41228142~ 02 3,37099958~ 01 4.586346050 02 3,635355130 01 4.129681710 02 1,837801430 01 2,500383978 02 1,47723464D 0 t 2.009822058 02 1,411699890 01 Io920660050 02 1.331271680 01 1,811235050 02 8.57683181~ O0 I, 16690~70~ D2 4,05337129£ 00 5o51473~24~ Ol 3.444334860 O0 4.686120910 01 2.802421490 O0 3.81277851~ C1 1.764609640 O0 2,40080435D O1 8.220626640-01 1,11844092D C! 3,118496790-01 4,242808440 O0

1 . 1 2 2 9 2 4 7 5 ~ 05

FCT~8 1,58243648 1.68448864 1.79312132 1,90875865 2.031852C9 2.16288212 2,~0236014 2,45083065 2,6C887232 2.77710224 2,95617631 3,14679273 3.34969448 3,56567218 3,79556707 4.04027422 4,30074592 4,57799522 4°8~309980 5.i~720593 5,52153260 5.87737629 E.25611537 6°65921520 7.08823334 7.54482503 8.03074884 8,54787271 9,09818014 9,68377663 10,30689632 i0.96990882 11.67532617 12,42580986 13.22417792 14,073a1186 14,97666349 15.93726131 16°95871647 18o04472791 !9.19918854 20,42617800 21.72998359 23.11507894 24.56612967 26.14798329 27.80565636 ~9.56431585 ~I,4Z925307 ~3.40584864

RAOIAL £XPECIATION ~AtUES (BOHRUNITS) R~R~R~R I/(R*R*R} 1/R R R*R 0.0 223.79426 0.008651 !,11618D-04 4,11555~-08 C.O 60,85666 0,035368 ],560320-03 4,66118D-06 C.0 63,19400 0.026644 9.577060-04 2.26794D-06 9,49914D 04 31.03199 C.041427 2,10110D-03 8.77811D-06 0,0 20,84619 0,094865 1.04927D-02 1.71203D-04 0,0 21,29412 0.086690 8,96626D-03 1.32919D-04 2.672990 04 12,77363 0,113027 1.492790-02 3.502580-04 4.87638D 03 12,67307 0,095906 1,082320-02 2.06894D-OA 3.045660 03 11.59814 0.102765 1,229830-02 2 , 6 0 1 3 7 8 - 0 4 0.0 8,76515 3,203575 6.70795~-02 3 , ] 7 9 0 2 D - 0 3 0,0 8,80933 0.197844 4,49008D-02 2 . 9 6 3 6 1 D - 0 3 8,111650 03 5,83184 0,244946 6,828540-02 6.72442D-03 1,46771D 03 5,76849 0,235440 6.39130D-02 6.18541D-03 B,790410 02 5,38014 0,247300 7,028360-02 7.43!54D-03 2.44956D 02 5,18057 C,225769 5,86373D-02 5,7245&~-03 ;,18693D 02 5,03680 0,231261 6.!3743D-02 6 , 2 3 0 7 8 0 - 0 3 0,0 4.06150 G.397989 1,775340-01 4 , 3 6 1 8 8 0 - 0 2 C,0 3.99952 0,400401 1,80542D-01 4 . 5 7 3 8 9 P - 0 2 2,443200 O~ 2,88~43 0.488985 2,683760-01 1 . 0 0 5 8 1 9 - 0 1 4.0~4430 D2 2.68636 0.506625 2,92873D-01 1 . 2 3 7 7 5 C - 0 t 2.40~62D 02 2,53507 0.532894 3.211660-01 1 . 4 8 7 4 2 9 - 0 1 0,0 1.67906 0.778823 6.748170-01 6.26626D-01 0,0 1,78787 C.812444 7.36588D-01 7.5731&D-01 5,437150 Ol 2.22084 0.583290 3.9~5~0D-01 2,40648D-01 4,781990 Ol 2,16232 0,596669 4.095!90-01 2.63458D-01 5,758980 02 1.31756 1,014853 1.148190 O0 1,852520 O0 7.62505D 01 1.10679 1,187531 ~.588980 O0 3.75859~ O0 4.293680 O] 1.03448 1.259257 1.78829D O0 4,794820 O0 C.C 0.?9486 1.679599 3.14168D 00 I,~0691D 0] C,O 0.70141 1,884577 3,981930 O0 2.346140 0 1 7,885470 01 0.49459 2,565068 7.&4704D O0 8.68230D O1 0,0 0.24860 5,053955 2.924400 01 1 , 3 9 0 7 5 8 0 3

1 , 5 2 7 7 7 2 8 0 0 C6

R POT*R 0,00002931 35.499E2~29 0,00003120 37,71569299 C,00003322 40,CE~66226 0.00003536 42,53655701 C,0000376A 45.151|8724 0.00004007 47.90789729 0.00004265 50,81037587 0,00034540 53,~6142096 0,00004833 57.062£498C 0,00035144 60.414142~5 0,00005476 63.91400540 0.00005629 67.5~783662 0,00006205 71,338~7552 0,00006606 75.243~1103 0,00007032 79.25682290 C,30007485 83,35642609 0,00007968 87.512C8~62 0,00008482 91.68480139 0,00009029 95.82&~0600 C,00009611 99.86856269 0,00010231 163.73883591 0,00010891 107,341650~2 0.00011593 110.56896618 0.00012341 1 1 3 , 3 C 6 9 0 3 7 3 0,00013137 i15.457707C7 0,00013984 116.97937837 0,00014886 117.92E214~3 0,00015846 i18.43679760 0,0001686~ 118,67896513 0,00017956 118,778996~7 0,000!9114 ~ 3 . 8 1 2 4 6 7 7 4 0,00020347 I18.817~7765 6.00021659 ! I 8 . 8 i 0 3 5 1 1 0 0,00023056 I18,79856891 0.00024543 118,7~447¢~6 0.06026126 ]18,76892260 0,00027811 !i5,75211391 C.00029604 I18,7~406225 C,00031514 I18.714~0980 0,00033548 I18.69357761 0,00035710 I18.67177506 3.00038013 !]8,8~860985 0,00040665 118,62257745 0,00043076 118,595373¢9 6,30045852 118.56628529 0.00068810 118.5~519205 0,00651957 I!8.501~6761 0,00055308 1 1 8 , 4 ~ 9 4 7 8 6 0 C.0C058875 ]15°42658417 0,00062673 I18,39813576

R P3T~R 0.0CC66715 118.34497680 0,CC071017 118.29894261 0.00075596 i18,2496590~ C,CCC80473 i18,1975444~ 0.0C085663 i18.141~067~ 0.0C091188 i18.0824449~ C.00~97069 118.01924812 C.00103330 i17.95199~12 Co00109994 117.68045462 C.CC117386 117.80438464 C*CC124639 I17,72353231 0.CC132676 i17,6376336~ 0 , 0 0 1 4 1 2 3 5 117.546W1542 0,00150344 117.44958463 C,00160040 i17.34684858 0.CC170362 i17.237~9~45 C,00181349 117,12239913 0,00193345 1i7,00002686 C,00205496 116,87042902 C,CC218749 116.73324372 C.CC232857 I16.58809542 0,nC247875 I16.4345g451 C.CC263862 i16.2723367~ C.CC290679 1i8.I0090259 0.00208995 i15,9198566C C.00318278 115.72874652 0,00338805 115.5271023 z C,00360656 115.314~3536 0.00383917 115.09023/99 C.00408677 1i4.65397766 0.06~35035 I14,6051056~ C*00463092 I14.34304610 C,0C692959 1 i 4 . 0 6 7 2 0 C 0 ~ 0,CC524752 i13,77694878 0,0C558595 113.67162912 0,0059~622 113.15058349 0,0C632~71 IIZ,8131!~49 C.00673795 i12.458~968~ 0.CC71725i i12,0860059~ CoPC7~3509 IIi.69489114 C.CC812752 iii.2843958~ C,0C865173 110.85375823 6,00920968 ilC,40211167 C,06~80366 i05.929C0~2 ~ C.CIC4359~ I09.433~4582 C.01110900 136,91447002 C.01182547 i08.3715a656 0 . 0 1 2 ~ 8 8 1 ~ 107. d0378728 C.01340001 i07.2i0~2675 C.C1426415 166.58~£cv~£

124

R 0.01518420 0,01616349 0.01720595 0.01831564 0.01~49690 0.02075434 0,02209288 0,0235)775 0,0250345! 0.02664910 0,02836782 0,03019738 0,03214495 0.03421812 0,03642500 0,03877121 9.04127493 0.94393693 ~,04677062 0,04678707 0.05290806 0,056&~6!4 n.96005467 n.06392786 0,06805085 0.072~976 0,07711172 0.C£208500 0.08737003 0.0930!419 0,00ca1341 0.10539922 0.]1219689 0,119432~7 ~.12713573 ],13533528 ~.]4406366 C,15335197 0.~63215~[ 0.!737739 a 9.18aq~]&O 0,1969~168 ~.2096!189 7,223~30~ Z.23752082 0,352~3960 ].26~!6635 ~.SBOEn4P m 2.3049~277 0.32L65247

POT~R 105o94176267 105.26461952 104.55732267 103.818605Z3 I03.04720417 102,24186811 101.40137590 i00.~2455199 9o,61027095 98,65746030 97.66510!09 96,63223609 95.55799180 94,4416145] 93.28252893 92.08039211 90.83514i~0 89.56697697 88.21628162 86.8434583~ 95.~2875P52 83,97219327 82.47357312 ~0.0327!623 70,74966142 77.72487353 76.0~9270!1 74,35416291 72.6]I!23E4 70,83185878 66,01827968 57.17263692 65.20790~I! 63°39794603 61.&7743579 59.~4119~36 <5.63691116 53,67454207 ~I,70933546 49.7&~5!867 47.78830724 45.8L313565 63.~]44943 & 42.00557777 ~o.118109!3

74.69~73!50 31,A2676780

R

0.34559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0453526143 0,56978282 0.60653066 0.64564853 0.68728928 0°73161563 0.77880078 0,82902912 0.88219690 0,93941306 1,00000000 1.06649446 1,13314865 1.20623025 1.284025~2 1,36683794 !,45499141 1.54883030 I.64872!27 i°75505466 1.86826596 I.q8873767 2°11700002 2.15353479 2.39887529 2.5535"e&6 2.71e28~83 2,89359594 3.080216B5 5.27887377 3.~9036296 3.7!565074 3.95507672 6.2!015726 6.~P!68907 &.77073318 a5,263456~8

POT*R 31.08507220 27.38125855 27,71070388 26.07355852 24.47216138 22.91162436 21.39885396 !9.94061512 18.54274711 17.20952141 15o~4359413 14.74632046 13,61763910 12.55643089 11,56048142 10.62695238 9.75281070 8.93520895 8.17179166 7.46061896 E.80011893 6.1888336! 5.62529100 5.10784394 4.63~6!04C 4.20343022 3.81189775 3.45737098 3,13707892 2.84814117 2.55769611 2.35292947 2.1&117384 ],94995061 !.77705758 1.62098762 1.47899831 1.35109138 ].2359q668 1,13312280 1.04437129 !.00216924 1.00000000 1.0000000C

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

EL~MEhT Z=120 NU6LEAR CHARGE=120oO SHELL (191/2) (291/2) (2P1/2) (2P3/2) (391/2) (3PI/2) (3P3/2) (3D3/2) (3D5/21 (4S1/2} (4P1/2) (4P3/2) (4D3/2) (4D5/2) (4F5/21 (4F7/2} (591/2| (5P1/2| (5P3/2| (5D3/2} (5D5/21 (6S1/2) (6P1/2) (5F5/2) (5F7/21 (6P3J~! (6D3!2) (605/2| (7S1/2) (7P1/2) (7P3/2) (891/2)

{ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 4 2

IOTAL 120

R 0.00000129 0.00000137 0. CCD00146 0.00000~55 0.00000165 0. C0000176 0,00000187 0.~C000199 C°C00002~2 0°00000226 0.00000241 0°0000025E 0.00000273 0.000002~0 0°00000809 0. GC000329 0,00000350 0.00000373 0.000003S7 0.00000~22 0°000CC450 0.60000479 0°00000509 0.00000542 0. E000D577 0.£C6~0614 0°00000854 OoOOD~C6S6 0. C0~0C741 0,00000789 0°000CC840 0°£0000894 0.00000952 0.00001013 0.00001078 0.C0001148 0,00001222 0.00001801 0.00001385 0, D000|474 0.00001569 C. CC001670 0. DC001778 0oDGC0189~ 0.60002015 C. CCC02145 0. CCC02283 0.60062480 0o000025~7 0,00002754

RA£1US= 7.4110

FERMI

SURFACE T~ICKNESS=O.~666 FERMI

EfiERGY EIGE~VALUSS R¥EEERGS E L F C T R C NVOLTS 1.71626925~04 2.33503580~ C5 3.62960284~ 03 4.938183550 C4 3.574684140 03 4.863465010 C4 2.35E55819~ 03 3o20888917~ C4 9 . 9 3 4 7 7 6 3 4 0 02 1,~5165~130 C4 9°588294400 02 1.304516220 04 6°605324720 02 8.98674244£ 03 5.979505290 02 8.135298340 03 8,52101177D 02 7.511502140 03 2.$7229275002 4o043895450 C3 2o784767850 02 3.788760200 03 1.S1120223~ 02 2,60024797C G3 1,80027C92~ 02 2.17721E59£ 03 1,471345460 02 2.001809840 03 1.065~65470 02 1,~4918957D 03 1o028141270 OZ 1,39609598D 03 8.493358860 O] 1,15554895~ 03 7.59934591~ 01 1 , 0 3 2 5 5 3 2 8 £ C3 4o~4217617~ 01 E,723978948 02 3.57177036D 01 4.859500730 02 3o218t44590 01 4,379382260 02 1.~8879500D 0 1 2.705815278 02 1o617609810 01 2o200806870 C2 1,556~6498~ 01 2.118297570 02 1.~71218420 01 2.00163408D 02 So44~68841~ O0 1,28565~469 02 4o73776182~ O0 6,44586708D CI 4o066870890 O0 5,533099850 C] 3 . 2 9 9 0 2 1 7 7 ~ O0 4 ° 4 8 8 4 1 8 0 8 0 Ol 2,18019554D OC 2,96622144001 1.054882060 O0 1 . 4 3 5 1 ~ 7 0 0 01 3o84873827~-01 5.238323880 CC

1 . 1 5 0 4 0 8 6 0 C 05

FCT~R ~.594038~ 1.69683915 1.80626838 1.9227535~ 2.04674951 2°17874027 2.319240~7 2.46879990 2.6Z800058 2.79746409 2.97785115 3°16~86527 3°3742~83 B.5918162~ 3=82339691 4.06~8~849 4°33228026 4°61156272 4°90883145 5°42524111 5.56201976 5.92047330 6.30199028 6°70804681 7°1402119~ 7.66015312 8.08964185 8,61055984 9°16490524 9*75~79909 I0.38249206 11.05037127 II.76C96740 12°51696169 1B.32119312 14°17668541 15°08655388 16°05421196 17.08317713 18.17717622 19.84012954 26°57615374 21o88956282 23,28486678 2~°76676733 26,34014978 28.01007022 29.78173679 31.660~8857 ~3.65173543

RADIAL EXPECTATION VALUES (88HRUNITS) II(R*R*R) I/R R R*R R*R*R*R 0.0 226.6082~ 0.0084~0 ].07881~-04 3.87423~-~8 C.O 62.71329 0.094706 ~.505~0D-03 4o35325t-06 C.0 65.W1550 0.026020 9,16808D-04 2.09564t-06 £.82564£ 0~ 31.35258 G,041019 2.0602£0-03 9.4454~D-06 C,C 21,40209 0,099285 1.01525~-02 1.60502D-04 C.O 21,93213 6.085100 8.648660-03 1.27935D-0~ 2.7774]D 04 12.92136 0.111833 I . & 6 1 7 ~ - 0 2 3.759340-04 ~.06929D 08 iZ.819~6 C,09~845 1,05872~-02 ~.98042D-04 ~,137940 03 II.71274 C,i01758 1,20582D-02 2.500370-04 C.O 8.978~6 0.200264 ~.557~c0-02 2.o8018D-03 Co0 9,0~700 0.!94396 &.39668~-02 2.76627t-08 E.46226t 02 6.00812 0.242101 6,67167t-02 6.&182~P-09 1.53444~ 02 5.84464 0.232537 6,295~7D-02 5.885~5~-©3 ~,10014D O~ 5,4~420 G.2&~451 6.86755~-02 7.09249~-03 2.541710 02 5,24562 0.222905 5.71&IOD-02 5.42909D-09 2,2635~D 02 5.09758 C,228417 5.985~5~-02 5 , 9 ~ 7 8 ~ - 0 3 C,O ~.15972 C,3O~030 1.7!403t-01 4.06487D-02 0°0 4.10555 0,B92903 1.73874D-01 4.2&II3D-02 2.56618E 03 2,9~130 C.482132 2 , 6 0 9 0 9 D - 0 1 9 . 4 9 ~ 6 6 0 - 0 2 4.321720 02 2.74205 0.500617 2.837070-01 1 ° ] 5 9 8 7 C - 0 1 2.509~2D 02 2.57600 C,52477t 3,1!414D-01 1.39627B-01 ~.0 1,93265 0°761436 6.449590-0[ 5.713520-01 C,O 1.84467 0.792739 7.004~6D-01 6.83104D-0! 5.74752D C1 2,~6717 Co571259 9.752&3D-Of 2,199458-01 ~oC4619D C1 2.20703 0.584382 3.92493D-01 2,40720t-01 E.23143D 02 1.35092 0.992169 1,096877 O0 1.683800 O0 8.396920 O~ I,i~55& 1.149729 1.48680D O0 3.25L490 O0 4.70298D 01 1.07164 1,217424 ~,667980 O0 4,11797~ 00 0.0 0.63409 1.610200 2.88299D O0 1.17288~ 01 0,0 0.74521 1.785653 3.564660 O0 1.84817t Ol 9.33479D 01 0,53108 2,393900 6.44309D O0 6.2654]~ O~ 0.0 0.28950 4.376010 2.!8~18D 01 7.634260 02

1 , 5 6 5 1 6 5 4 I E C6

8 ROTOR 0.00002931 35.76096188 ~,00003120 37.99361590 0,00003322 40.3550589~ 0,00003536 42.85046158 0,0000~764 45.48488118 0.00004007 ~8.26210878 C,00004265 51.188477~6 0.90004540 54.2~0628(8 0.00004833 57.486215~7 0.00005144 60°86395181 0.00005476 64.39018615 0,00005829 68.08227034 0.00006205 71.87210285 0,00006606 75*80813385 0.00007032 79.85990151 0.00007485 83.98685021 0,90007968 88.176~4074 0,00008482 92.88501C2~ 0°00009029 ~6.56088734 0,00009611 100.6~134171 0°00010231 104.5~814393 0,00010891 i08.18697739 0.00011593 111,~a904558 0.00012341 114.21938473 0,00013137 |16,39872436 0,00013984 117,94~27153 0,00014886 ~18.90506548 0.00015846 I19.&2605108 C.00016868 I~9.87289937 C,00017956 119.774~I028 0,0001911~ I19o8¢904584 6,00020347 ]19,81594428 0,00021659 I19,80~867~7 0,00023056 119.79483411 0,30024543 ]19,7E044466 0,00026126 I19o78455425 D,00027811 119,7~73~427 0.00029604 I19,7289~329 C.00031514 119.70917232 0,00033546 I19,EE799029 0,00035710 I19.68590670 0.00038013 ]19.64102470 0,00040465 119.61504154 0,000~3074 I19,58724847 D,00045852 ]19.55753048 0,000W8810 I19.52578608 0.00051957 ]19.~9~82671 0.00055308 119.455577C2 0,00058876 I19.41687~00 0.00062673 ]19.375~&697

R C,00086715 0,00071017 C,00075~98 C,0C080473 C,00085663 C.00091188 0.00097069 C~00103330 C,00109994 C.00117088 C.00124839 C,00132678 0,00141235 C,CC15034w ~.00160040 C,00!70362 C,06181349 C.08199045 0.QC205~96 C,002~8749 C,00232857 C,00247875 C,@0263~62 C.00280879 ~,CC288995 C.00318278 C.00938805 C.0C360~56 C,003E3917 C.CC~08677 0,~0435035 C,00463092 C.004~2~9 0.00~752 0.~0558595 0.GC594622 C.~632972 C,00873795 C*CC717251 C.CC762509 0.0C812752 C.00865170 C.CC9~0968 C,CC~80366 C.01043594 C,01110900 0.01182547 C,C]2~8814 C.01340001 Q.01426~23

ROTOR i19.83149722 119.28449772 119.28489280 I19,18059788 119,12411917 119.06355338 118.99908746 I18.93049831 i18.85755255 i18,78000623 i18,69760461 I18,61CC8!90 i18,51716105 i18.41855350 118o31395895 I18.2030650~ i18,08554736 I17.96106868 I17,82927910 I17.68941543 I17,54230089 I17.38634445 i17.2215486~ 117.04746826 Ii6,8636903~ 116.66975262 i16,4~518313 I16,249~9073 I16.0221641 ~ ii5.7826707& I15,53045546 I15.264~3~7~ I14.98~52060 I14.69157049 I14.38243694 i14.0574~35! i15.71589115 i13.35706063 i12,~8021577 1i2.58460746 I12.i694778~ Iii.73406467 ilI.2776026~ 110,7~932~42 II0,2984F542 I09.7742049~ i09,22575247 i08.65223040 I08.05270779 i07.42617721

125

R 0,01518420 0.01616349 0,01720595 0.0183~564 0.01949690 C.02075434 0.02209288 0.0235~775 C,02509451 C.026649!0 0,02896782 0.930]9738 0.032[&405 0.03421812 0.09642~00 9.~3877421 0.0&!27499 0.04393698 0.04677082 0.04978797 0,0520o806 0,05641614 0.06005467 0,06392786 0.06805088 0.t7249976 9.077~!172 0.0820~5~0 ~.08v37003 0.8930144c 0.898019~ 0.1~539922 0.~1219689 0.1!9~32q7 0.]2719577 0.!8533527 9.14408366 0.]5935497 0,~632455] C,!7~77894 0.~8~Q~140 ¢.!969~168 C,20961!30 0.223~3016 0.23752092 0.25283983 0.2691&635 0.28650480 0,3049~277 ~,32465247

POT~R R 106.77155048 0.34559075 t06,08766457 0,36797944 105,37329746 9.39160563 I04,62719195 0,~1686202 103o84808116 0,44374731 109.03471388 0,47234655 102,!8587194 0,50283t58 [0].90088306 0.59526147 !00.97712412 9,56978282 99.&1502372 0.60658066 98.41306434 0.64564853 97,37029~24 0.68728928 96.28584@76 0,731~6~ 95,]5899983 3,77880078 93.98920630 0.82902912 92.77616@95 q,P82~9690 91,51986650 0.93o41306 e0.22052~95 [,OOOO0000 ~9.87849958 1.06449446 87.&o414771 1.13314845 86.067691@3 [,29629025 8/~,5988869& 1.2840~542 83.08769108 ].36683794 81,53~89127 1.454991~I 79.83760529 ].54888030 78.29939639 [,64872127 76.62026990 1.75~05466 74.90159239 1.86824596 73.~4496426 ].98?73747 7!.3521!271 2,11700002 69,52500430 2.25353479 £7.66600837 2,39887529 65.77825749 2,55788946 63.86580]86 2.71828183 61,93335062 2.8935950& 59.98560215 3.08021685 58.02640270 9.27887777 56.05872676 5,490342~ 54.085~q098 3.7154507~ 52,10917~97 3.95507672 50.[~17700 4,2~1572~ &S.16849762 4.~8168907 &~.214~6675 a.7707~718 44.2772~02! 5.0784!90~ &2,9598IC~2 45.263456!8 ~©.46}68248 38.59047455 36.7427395] 9~.o?&628°9 33.1&045455

ROTOR 31.39234602 29,67972556 28.00082238 26.35557016 24.74711668 23.18110171 21.66457715 20.20415037 18,80581680 17.47198295 ~E.20645082 15.00977220 ~9.88161084 !~,82060052 11.82435979 !C,88998082 !0,01448382 9.19514355 8.42974379 7.71644080 7.05367856 6.43991977 5.87352014 5,85258676 ~.87495912 4.49820478 a,03971145 8,67674573 ~.34659096 9.04661363 2.77496343 2.52760025 2.30482349 2.10272955 1,92117688 1.75808594 ~.6!18942~ ~.48096754 ],36362769 1,258~7176 I.~6297948 1.076~845~ 1. _~7 ..... 1.00000000 ],0~000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT Z=121 NUCLEAR CHARGE=I21.O RADIUS= 7.4195 FERMI SHELL (ISI/2) {2SI/2) (2Pi/2) (2P312| (8S1/2) (3PI/2| (3P9/2) (3D3/2) (3D5/2| (4SI/2) (4PI#2) (4P3/2) (403/2) (405f2) (4F5/2) (4F7/2) 1551/21 (5Ri/2) (5P312| (5D3/2| (5D5/2) (6SI/2| (6PI/2) (5F512) (5F7/21 (6R3/2) (6D3/2} (60512) (TSI/2| (7P1/2) (7P312) (8SI/2) (8PI/2)

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 4 2 i

TOTAL 121

R 0,00001385 0,00001474 0,00001569 0,00001670 0,00001778 0,00001893 0,00002015 0.00002145 0.00002283 0.00002430 0,00002587 0,00002754 0,00002951 0.00003120 0.00005322 0.00003536 0,00003764 0,00004007 0,00004265 0,00004540 0,00004833 0,00005144 0,00005476 0,00005829 0,00006205 0,00006606 0.00007032 0,00007485 0,00007968 0,00008482 0,00009029 0,00009611 0,00010231 0,00010891 0,00011593 0,00012341 0,00015137 0,00013984 0.00014886 0,00015846 0,00016868 0,00017956 0,00019114 0,00020347 0,00021659 0,00023056 0,00024543 0,00026126 0,000278ii 0,00029604

SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES RYBBERGS ELE£TRON VOLTS 1.75897294004 2.393135450C5 3.7~830216D 03 5,08607223D 04 3,687259050 03 5,016626560 04 2.40532061U 03 B.27251085D 04 1.02539539003 1.39508119D04 9.91250638002 1,34859~02D04 6,763970500 02 9,202584780 03 6,129451960 02 8,33950327D 03 5,653147090 02 7,691276210 03 9,085873840 02 4.195702870 03 2,895745480 02 3,93974588D 03 1,971371740 02 2,682110390 03 1,655513200 02 2.252375370 03 1,52n996260 02 2,069561D4D 03 1,108806680 02 1,508564750 03 1,068005910 02 1,453054080 03 8,916024980 01 1,213051950 03 7,999744130 01 1,088589190 05 5,182255180 Ol 7,050613640 02 3,78330981D Ol 5.14730650D 02 3 . 4 1 0 9 8 1 3 2 D O1 4,640742420 02 2.151337290Ol 2.92695893D02 1.769783860Ol 2.40784405002 1.712212280Ol 2.52951617802 1.620918880Ol 2,20530877D 02 1,04016931D Ol 1,41518155D 02 5,500600980 OO 7,48375266D 01 4,764632950 O0 6,482426060 Ol 3,871235150 O0 5,266931560 01 2,671901660 O0 3,635202370 Ol 1,544884310 O0 1,82975544D Ol 5,0 11411540-01 6,818175750 O0 3,304566120-01 4,495961540 00 //

1,178519040

POT*R 17,20740935 18,30938160 19,48081423 20.72585489 22,04885020 23,45434449 24,94707551 26.53196633 28.21411251 29,99876555 31,89129562 33,89717846 36,02192669 38.27104051 40.64992821 43.16380815 45,81758558 48,61569762 51,56192342 54,65914489 57,90905509 61,31179792 64,86552765 68,56586905 72,40526039 76,37215380 80,45004679 84,61631432 88,84081139 9~,08422329 97.29616759 101,41512651 i05,~5647954 109.09137497 112,32826353 I15,13110380 117,53911386 118.90669595 119,88&60041 120,41509958 !20,66668949 120,77070413 120,80550952 120,81049250 120,80325716 !20,79096279 120,77626161 120,76002596 I~0,74248~64 120,72363739

05

1,603410510

R 0,00051514 0,00033546 0,00035710 0,00038015 0,00040465 0,00043074 0,00045852 0,0004a810 0,00051957 0,00055308 0,00058876 0,00062673 0,00066715 0,00071017 0,00075598 0,00080473 0,00085663 0,00091188 0,00097069 0,0010~330 0,00109994 0,00117088 0,00124639 0,00132678 0,00141235 0,00150344 0,00160040 0.00170362 0,00181349 0,00193045 0,00205496 0,00218749 0,00232857 0.00247875 0,00263862 0.00280879 0,00298995 0,00318278 0.00338805 0,00360656 0.00583917 0.00408677 0,00435035 0.00&63092 0,00492959 0,00524752 0,00558595 0,00504622 0.00632972 0,00673795

RADIAL EXPECTATION VALUES (BDHRUNITS) II(R*R*R) IlR R R*R R*R*R*R 0.0 232,67576 0.008330 1.041940-04 3.64549D-08 0,0 64,65851 0.054050 1,451340-05 4,063350-06 0,0 67,78226 0,025598 8,769410-04 1,93398D-06 1,016200 05 31,67458 0,040616 2,020550-03 8,127680-06 O.O 21.98114 0.091722 9.82135D-03 1.504160-04 0,0 22.60559 0,083521 8.33889D-03 1,154740-04 2,885560 04 13,06998 0,110659 1,43155D-02 3,22298D-04 5,269090 03 12,96726 0,095804 1,03579D-02 1,89634D-04 3,290970 05 11,82743 0,100771 1,18250D-02 2,404190-04 0,0 9,20051 0,196999 4,4113~D-02 2,793400-03 0,0 g,29600 0,190987 4,18765D-02 2,58106D-03 8,826630 03 6,08488 0,239315 6,519740-02 6,128500-03 1,60388D 05 5,92119 0,229697 6,084660-02 5,60350D-03 9,417850 02 ~,50839 0,241664 6,712090-02 6,772380-03 2,63690D 02 5,31071 0,220112 5,57009D-02 5,152480-03 2,342920 02 5,15838 0,225644 5,838600-02 5,62261D-05 0,0 4.26097 0,384206 1,65495D-01 3,788670-02 O,O 4,21579 0,385541 1,674490-01 3,932540-02 2,69445D 03 2,97646 0,475452 2,537300-01 8,97626D-02 4,55967D 02 2,78824 0,492840 2,749460-01 1,08791D-01 2,62151D 02 2,61.703 0,516888 3,02096D-01 1,311990-01 0,0 1.98760 0,744613 6,167220-01 5,215260-01 O,O 1,90362 0,772950 6,664990-01 6,170420-01 6,068360 Ol 2,31328 0,559780 3,600630-01 2,01574D-01 5,318580 Ol 2,25149 0,572669 3,766290-01 2,205730-01 6,687580 02 1,38598 0,970517 1,049050 O0 1,554100 O0 9,213310 Ol 1,18348 1,114908 1,396080 O0 2,842500 O0 5,12895D 01 1,10818 1,179197 1,56212D O0 3,572930 O0 O,D 0,87559 1,546795 2,65698D O0 9,874170 OO 0,0 0,78899 1,698230 3,21683D O0 1,483870 01 1,112930 02 0,56656 2,251194 5,67176D O0 4,727860 01 0,0 0,83172 5,835206 1,65706D 01 4,217010 02 0,0 0,25249 5,032520 2.91919D Ol 1,429590 03

06

POT*R 120,70345906 120,68178601 120,65860406 120,63578856 120,60723494 120,57883257 120,54846451 120,51600722 120,48133030 120,44429617 120,40475982 120,56256845 120,31756125 120,26956905 ~20,21841406 120,16390961 I20,10585979 120,04405927 119,97829297 I19,90833583 119,8~595254 I19,75489732 119,67091365 !19,58173407 119,48707993 119,38666114 119,28017598 119,16751081 119,04773981 !18,921124E8 1!8,7871!431 118,645944~9 1!8,49543697 118.33699991 118,16962691 I17,99289~77 117,8063636! 117,60957994 l17.4n206865 I17,18333690 116.95286894 1!6,71013099 1!6,4545640~ ~16.!8558586 !15.90258~78 I!5,604944~5 135.29199265 114,96305507 114.61742902 I14.254392&9

R 0.00717251 0,00765509 0,00812752 0,00865170 0,00920968 0,00980366 0,01043594 0,01110900 0,01182547 0,01258814 0,01340001 0,01426423 0,01518420 0,01616349 C,01720595 0,01831564 0,01949690 C,C2075434 0.02209288 0,02351775 0,02503451 0,02664910 0,02836782 0,09019738 0,0~214495 0,09421812 0,03642500 0,03677421 0,04127493 0,04999693 0,04677062 0.04978707 0,05299806 0.05641614 0,06005467 0,0699?786 ~.06805085 0,e7243976 0,07711172 0,08208500 0.08737909 0,09~01449 0.09901341 0.IC539922 0,11219689 0.!194~297 0.12719579 0.13593528 0.144C6366 0.15~35497

POT*R 113.87320719 113,47312257 I13,05337997 112,61321591 112,15186394 111,66855305 111,16250232 110,63291036 110,07894098 109,49970619 108,89425067 108,26154129 107,60046533 106,90983918 106,18842594 105,43495995 104,64817149 105,82681052 102,96966190 102,07555635 101,14337274 100,17204080 99,16054522 98.10793959 97,01337687 95,87615181 94,69576178 93.47!9510i 92.20473506 90,89494858 89.54115204 88.14536507 86,70712977 85,22629568 83,70262486 82,13600831 80.52665053 78,87521251 77,18278044 75.45076833 79,68080143 71,87463287 70,03429512 68,16228029 66.26190764 64,53735669 62.593~5009 60,43442752 58,46420670 56.48555926

126

R 0.16324551 0,17377394 0,18498140 0,19691168 0,20961139 0,22313016 0,23752082 0,25283960 0,26914695 0,28650480 0,30498277 0,32465247 0,34559075 0,36787944 0,39160563 0,41686202 0,44374731 0,47236655 0,50283158 0.53526143 0,56978282 0,60653066 0,64564853 0,68728928 0,73161563 0,77880078 0,82902912 0,88249690 0,93941306 !.OOO00OCO 1,06449446 1.133!4845 1,20623025 1,28402542 1,36683794 1,45499141 1,54885030 1,64872127 1,75505466 1,86824596 1,98873747 2.11700002 2.25355479 2.39887529 2.55358~46 2.71828185 2,89359594 3,08021685 5,2788~377 9.49034296

POT*R 54.50122351 52,51484259 50,53114801 48,55550359 46,59306772 44,64774264 42,72213169 40,81774944 38,93634986 37,08095224 35,25578375 33,46493686 31,70994484 29,98987854 28,B0326978 26,65078962 25,03632238 23,46595146 21,94676939 20,48518794 19,08693515 17,75375841 16,48942765 15.29409080 14,16716650 13,10704596 12,11122458 11,17674499 10,30070611 9,48050831 8,71405157 7,99956784 7.33546062 6,72008260 6,15155937 5,62773~65 5,14613899 4,70409550 4,29881325 3,92755765 3.58777420 9,27719430 2,99587764 2,73617865 2.50263077 2,29179176 2,1020 7575 !.93165692 1,77846211 1,64026423

R 3.71545074 3.95507672 4.21015726 4.48168907 4.77073318 5,07841904 5,40594893 5,75460268 45,26345618

POT*R 1.51484004 1.40012263 1.29434q75 1.19615296 I.I0462532 1.02757388 1.00000850 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ELEMENT Z=122 NUCLEAR CHARGE=f22.0

SHELL (ISI/2) (2SI/2) (2P1/2) 12P312! (3S1/2) (3PI/2) (3P3/2) (303/2) 1305/2) (4S1/2| (4P1/2) (4P3/2) (40312) (4D5/21 (4F5/2) (4F7/2) (5S1/2) (5P1/2) (5P3/2) (503/2) (5D5/2! (6S1/2) (6PI/2| (5F5/2) (5F7/2) (6P312! (6D312) (605/2l (751/2) (7PI/2) (7P3/2) (851/2| (6F5/2) (8PI/2}

~ 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 4 2 1 1

TOTAL 122

R 0.00001385 0.00001474 0.00001569 0.00001670 0.00001778 0,00001893 0.00002015 0.00002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0.00004007 0.00004265 0.00004840 0.00004833 0.00005144 0.00005476 0.00005829 0.00006205 0.00006606 0.00007032 0.00007485 0.00007968 0.00008482 0.00009029 0.00009611 0.00010231 0.00010891 0.00011593 0°00012341 0.00013137 0.00013984 0.00014886 0.00015846 0.00016868 0.00017956 0.00019114 0,00020347 0.00021659 0.00023056 0.00024543 0.00026126 0.00027811 0.00029604

RADIUS= 7.4279 FERMI SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES RYDBERGS ELECTRON VOLTS 1.8027913!D 04 2.452751660 05 3.850242720 03 5.238370730 04 3 . 8 0 3 9 0 9 5 0 0 03 5 . 1 7 5 3 3 2 9 9 0 04 2.452177370 03 3.33626088D 04 1.057924200 03 1.43933761D 04 1.02~423990 03 1.393759570 04 6 . 9 2 0 6 4 7 4 9 D 02 9.415748530 03 6.277370070 0 2 8.540550290 0 3 5.782720648 02 7.867564920 03 3.19491692~ 02 4.34678031D 03 3.00667184D 02 4.090667230 03 2.028433090 02 2 . 7 5 9 7 4 4 0 7 0 03 1.70761903002 2.32325875D03 !.56732182D 02 2.13238835D 03 1 . 1 4 9 0 9 1 5 1 D 02 1.56337347D 03 I.I0645700D 02 1.50536794D 03 9.312084470 Ol 1.266937030 03 8.38493162D Ol 1.1407~510003 5.38640671D Ol 7.328367920 02 9.958752310 Ol 5.38600128D 02 3 . 5 6 7 0 0 9 6 0 0 01 4 . 8 5 3 0 2 3 5 8 D 02 2 . 2 7 9 1 5 6 3 8 0 O1 3 . 1 0 0 8 6 0 6 3 D 02 1.887648410Ol 2.56820229D02 1 . 8 3 0 6 3 5 2 2 D O1 2,49063413D 02 1.73358313D 01 2.35859186D 02 1.097888390 Ol 1.493710090 02 5.901147690 O0 8.028688470 01 5.~03756760 O0 6.9438!4180 Ol 4.13585731D O0 5.626957940 O1 2.878670090 O0 3.916517020 Ol 1.41076843D O0 1.9!939277D 01 5.218406890-01 7.09979913D O0 4.088198690--01 5.562116970 O0 3.37157579D-01 4.587130010 O0 1 . 2 0 7 2 7 8 3 1 0 05

OOT~R 17.33141072 18.44134151 ~9.62!23794 20.87527859 22.20784268 23.62350882 25.12705073 26.72342922 28.41777928 30.21539127 32.12168472 34.14217292 36.28241619 38.54796~34 40.94426404 43.47659099 46.14989310 48.96865659 51,93670450 55.05696126 58.33115803 61.75947125 65.34007947 69.06862155 72.93753602 76.93525774 81.04524447 85.24480289 89.50368364 93.78242187 98.03042646 102.18389477 106.16381903 109.87481595 113.20658988 116.04202756 118.27883889 119.86961192 120.86377722 121.40389916 121.66028919 121.76632972 12~.80180701 121.80686720 121.79946178 121.78689244 121.77186423 121.75526685 121.73733055 121.71806422

RADIAL EXPECTATION VALUES (BOHRUNITS) ]I(R*R*R! I/R R R*R R~R*R*R 0.0 239.01252 0.008171 !.00614D-04 3.42868D-08 0.0 66.69783 0.033399 1.39901D-03 3.790480-06 0.0 70.90867 0.024778 8.380690-04 1.782330-06 1.050860 05 91.99808 0.040221 1.981820-09 7.823940-06 0.0 22.58458 0.090173 9.498920-03 1.4090~D-04 0.0 23.31757 0.081951 8.03658D-03 1.07504D-04 2.9975ED 04 13.21944 0.109506 1.402190-02 3.09310D-04 5.476120 03 13.11564 0.092780 1.01351D-02 1.816380-04 3.32661D 03 11.94225 0.099802 1.159830-02 2.31256D-04 C.O 9.43004 0.193776 4.269480-02 2.617928-03 0.0 9.55715 0.187613 4.042730-02 2.40721D-03 9.204960 03 6.16198 0.236583 6.372570-02 5.854370-03 1,676130 03 5.99807 0.226918 5.939000-02 5.337360-03 9.74342D 02 5,57260 0,238940 6.56184D-02 6.470190-03 2.733270 02 5.37578 0.217391 5.43165D-02 4.89369D-03 2.42401D 02 5.21895 0.222944 5.69771D-02 5.347240-03 0.0 4.36529 0.377510 1.59801D-01 3.531820-02 C.O 4.33051 0.378308 1.612560-01 3.646360-02 2.828170 03 3.02176 0.468942 2.46834D-01 8.488830-02 4,808380 02 2,~453 0,485300 2,66587D-01 1.021500-01 2.737000 02 2.65800 0.509250 2.932080-01 1.234200-01 0.0 2.04358 0.728442 5.90221D-01 4.770520-01 0.C I.~6369 0.754431 6.349260-01 5.59026D-01 6.398650 Ol 2.35897 0.548879 3.459690-01 1.853630-01 5.59742D 01 2.29545 0.561566 3.619320-01 2.02845D-01 7.148890 02 1.41531 0.951005 1.00714D O0 1.411070 O0 1.00014D 02 1.21710 1.086434 1.325070 O0 2.55044D 00 5.516530 Ol 1.13910 1.149255 1.483060 O0 3.207540 O0 0,0 0.90408 1.501648 2.503740 O0 8.75122D O0 0.0 C.82021 1.642003 3.00647D O0 1.29279D 01 1.207580 02 0.58263 2.191981 5.37641D O0 4.243950 Ol 0.0 0.34200 3.721772 1.562430 01 3.754800 02 5.605380 O0 0.70533 1.866633 4.204500 O0 3.729500 Ol 0.0 C.26082 4.876648 2.743770 01 1.26898D 03

1.64253836D 06

R 0.00031514 0.00033546 0.00035710 0.00038013 0.00040465 0.00043074 0.00045852 0.00048810 0.00051957 0.00055308 0.00058876 0.00062673 0.00066715 0.00071017 0.00075598 0.00080473 0.00085663 0.00091188 0.00097069 0.00103390 0.00109994 0.00117088 0.00124639 0.00132678 0.00141235 0.00150344 0.00160040 0.00170362 0.00181349 0.00193045 0.00205496 0.00218749 0.00232857 0.00247875 0.00263862 0.00280879 0.00298995 0.00318278 0.00338805 0.00360656 0.00383917 0.00408677 0.00435035 0.00463092 0.00492959 0.00524752 0.00558595 0.00594622 0.00632972 0.00673795

POT~R 121.69740651 121.67527320 121.65157095 121.62619751 121.59904823 121,57000997 121.53896382 121o50578425 121.47033881 121.43248787 121.39208430 121.34897322 121.30299168 121.25996842 121.20172352 121.14606822 121.08680456 121.02372517 120.95661299 ]2C.88524105 120.80937218 120.72875881 120.64314273 120.55225485 12C.45581499 120.35353166 120.24510176 120.13021040 !20.00853056 119.87972280 I!9.74343491 Ii~.59930148 119.44694343 !19.28596747 119.11596539 118.93651338 118.747!7114 118.54748092 118.33696647 118.11513187 1!7.88146099 I!7.63541327 117.376428~0 I17.103~2040 116.81727794 !16.51586551 116.19902270 I15.86606547 115.51628801 I15,14896541

R POT*R 0.00717251 !14.76335716 0.00763509 114.35871107 0.00812752 I13.93426715 0,00865170 113.48926043 0.00920968 1 1 3 . 0 2 2 9 2 1 8 8 0.00980366112.53447574 0.01043594 112.02313293 0.01110900 111.48807946 0.01182547 110.92846151 0.01258814 110.34336887 0.01340001 109.73182085 C.01426423 109.09275813 0.01518420 108.42504373 0.01616349 107.72747417 0.01720595 106.99879854 0.01831564 106.29774328 0,01949690 105.44303588 0.02075434 104.61342679 0.02209288 103.74770268 0.02351775 102.84469565 0.02503451 101.90328492 0.02664910 100.92240005 0.02836782 99.90102741 0.030!9738 98.83823721 0.03214495 97.73316802 0.03421812 96.58517135 0.03642500 95.39377143 0.03877421 94.15875217 0.04127499 92.88015741 0.04393693 91.55822188 0.04677062 90.19324574 0.04978707 88.78543425 0.05299806 87.33478575 0.05641614 85.84111400 0.06005467 84.30417865 0.06392786 82.72392457 0.06805085 81.10064531 0.07243~7~ 79.43509334 0.0771~172 77.72842552 0.08208500 75.98209320 0.08737903 74.19774239 0.00301449 72,37715525 0.09901341 70.52243860 0.10539922 68.63621813 0.11219689 66.72197369 0.11943297 64.78399620 0.12713~73 62.82696887 0.13533528 60.85524535 0.14406366 58.87223280 0.15395497 56,88074764

127

R 0.16324551 0.!7377394 0.18498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0.32465247 0.34559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978282 0.60653066 0.64564853 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.00000000 1.064494W6 1.13314845 1.20623025 1.28402542 1.36683794 1.45499141 1.54883030 1.64872127 1.75505466 1.86824596 1.98873747 2.11700002 2,25353479 2.39887529 2.55358946 2.71~28183 2,89359594 3.08021685 3.27887977 3.49034296

POT~R 54.88368816 52.88495932 50.88946713 48.90257982 46.92924265 44.97303904 43.03630996 41.12052931 39.22765954 37.36105724 35.52505028 33.72338564 31.95703902 30.22486516 28.52580568 26.86126023 25.23576249 23.65569298 22.12806791 20.65897257 19.25308138 17.91350930 16.64185993 15.43860635 14.30297366 13,23322795 12.22683574 11.28091175 10.39273310 9.55995157 8.78074771 8.05362513 7.37722269 6.75008345 6.17048047 5.63637344 5.14539669 4.69495902 4.28235982 3.90492916 3.56015556 3.24576665 2.95975504 2.70033653 2.46584213 2.25459016 2.06476230 !.89434917 ~.74117068 !.60297242

R 3.71545074 3.95507672 4.21O15726 4.48168907 4.77073318 5.07841904 5,40594893 45.26345618

POT*R 1.47756773 1.36296748 1.25750928 1.15993259 1,06940919 1.00960781 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT Z=123 NUCLEAR CHARGE=123.O SHELL (ISII2I (2SI/21 (2PI12) (2P3/2) (3Slf2) (3P1/2| (3P3/2) (3D312) [305/2) (45112) (4PI12| (4P3/2) (403/2] (405/2) (4F5/2} (4E712| (55112) (5Pi12| 15P312| 15D3/2) (5D5i2) [651/2) |6P1/2l 15F5/2) (5F712| (6P3/2) (6D312) (6D512) (7S1/2) {7Pl/2) (7P3/2) (8SI12) (6F512) (8PI12)

Q 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 4 2 2 I

TOTAL 123

R 0,00001385 0.00001474 0.00001569 0.00001670 0.00001778 0,00001893 0.00002015 0.00002145 0.00002283 0.00002430 0.00002587 0.00002754 0.00002931 0,00003120 0.00003322 0.00003536 0.00003764 0.00004007 0.00004265 0.00004540 0.00004833 0,00005144 0.00005476 0.00005829 0.00006205 0.00006606 0.00007032 0.00007485 0.00007968 0.00008482 0.00009029 0.00009611 0.00010231 0.0001089I 0.00011593 0.00012341 0.00013137 0.00013984 0.00014886 0,00015846 0.00016868 0.00017956 0.00019114 0.00020347 0.00021659 0.00023056 0.00024543 0.00026126 0.00027811 0.00029604

RADIUS= 7.4363

FERMI

SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES RYDBERGS ELECTRON VOLTS 1.84780726D04 2.51399721D05 3.965945310 03 5.395787570 04 3.925285800 03 5.34046~09D 04 2.49947717D 03 3.400613670 04 1.091467220 03 1.48497390D 04 1.058839630 03 1.440583080 04 7.07896119D 02 9.63113906D 03 6.426862740 02 8.74393956D 03 5.913328920 02 8.045261390 03 3.309168410 02 4.502222900 03 3.121370900 02 4.24671875D 03 2,085984460 02 2,838044440 03 1,76017023D 02 2.39476440D 03 1 . 6 1 3 9 1 6 0 4 0 02 2 . 1 9 5 7 8 1 1 9 0 03 1 . 1 8 9 6 2 4 7 4 D 02 1 , 6 1 8 5 2 0 t 5 D 03 1.14509786D 02 1.557939990 03 9.717895790 Ol !,32214888D 03 8.78151652D Ol 1.19475167D 03 5.590461240 Ol 7.60599023D 02 4 . 1 3 3 9 2 1 6 8 D 01 5.62432447D 02 3 . 7 2 2 0 3 5 3 6 D 01 5.063940770 02 2 . 4 0 8 2 7 5 2 8 0 O1 3.27653076D 02 2.007274300 Ol 2,730956910 02 1.948050108 Ol 2.65038061D 02 1.845021480 Ol 2,51020708D 02 ~ , 1 5 3 4 2 6 5 0 0 O1 ! , 5 6 9 2 7 1 3 5 0 02 6.281946750 O0 8.546777010 01 5,42150366D O0 7.376118370 Ol 4.39088~690 O0 5.97392627D O1 3 . 0 7 8 2 0 9 2 2 0 O0 4.187995990 O1 1 . 4 6 5 1 0 2 8 6 0 O0 1 . 9 9 3 3 1 6 3 9 0 01 5.38835263D-01 7.33101541D O0 4.85388113D-01 6.60385089DO0 3.419799970-01 4.652740450 O0 1.236717030

POT*R 17.45518413 18.57305899 19.76140388 21.02442827 22.36654390 23.79236363 25.306697|2 26.91454284 28.62107517 30.43162554 32,35165612 34.38672436 36.54243606 38.82438463 41.23807310 43.78881536 46.48161175 49.32099353 52.31082950 55,45408654 58.75253419 62.20638151 65.81383186 69,57053852 73.46894092 77.49745735 8!.63950670 85.87232852 90.1655704~ 94,47961937 98.76367755 102.95366025 106.97017590 ~I0,7173!402 114,08403804 116.95216899 119,21791209 ~20.83203225 121.84260976 122.39246531 122.65371580 122.76180561 122.79795821 122.80308959 122.79550377 122.78264700 122.76727797 122.75030397 122.73195978 122.71225440

05

RADIAL EXPECTATION VALUES (BOHRUNITS) !I(R*R*R) IIR R R*R R~R*R*R 0,0 245.63492 0.0080129,71183D-05 3.22319D-08 0.0 68.83666 0.032755 1.34806D-03 3.533710-06 0.0 73.01050 0,024159 8,00168D-04 1.640170-06 1.08657D 05 3 2 . 3 2 3 0 2 0.039832 1.944100-03 7.53359D-06 0.0 23,21368 0.088640 9.184980--03 1.319480-04 0.0 24.07132 0.080390 7.741530-03 9.999790-05 3.113580 04 13.36978 0.108373 1.3736~D-02 2.969370-04 5.69055D 03 13.26485 0.091775 9,918570-03 1.740360-04 3.42423D 03 12.05715 0.098851 1.137808-02 2.22523D-04 0.0 9.66793 0.190596 4.131800-02 2.45304D-03 0.0 9.83145 0.184274 3.g01800-02 2.243980-03 9.597890 03 6.23947 0.233906 6.229~80-02 5 . 5 9 4 & 3 D - 0 3 1.751300 03 6.07532 0.224199 5o798170-02 5,08630D-03 1.007700 03 5.63688 0.236275 6.416560-02 6.184700-03 2.832690 02 5.44085 0.214737 5.29838D-02 4.65116~-03 2.50687D 02 5.27950 0.220312 5.56208D-02 5.089000-07 0.0 4.47287 0.370939 I*54310D-01 3.29281D-02 0.0 4.45006 0.371198 1.552830-01 3.380780-02 2.967540 03 3.06724 0.462599 2.402070-01 8,033650-02 5.068340 02 2.88093 0.477985 2.586050-01 9.601400-02 2.855860 02 2.69895 0.50~848 2.847250-01 1.16231D-01 0.0 2.10078 0.712827 5.65199D-0I 4.369660-01 0.0 2.02548 0.756603 6.052730-01 5.07284D-01 6.738780 Ol 2.40433 0.538488 3.32821D-01 1.70925D-01 5.883660 01 2.33902 0.550995 3.482360-01 1.870790-01 ].627880 02 1.44619 0.932573 9.683840-01 1.30235D 00 1.081770 02 1.24976 1.060205 1.26145D O0 2.304138 O0 5.908700 01 1.16891 1.121866 1.41273D O0 2.901380 00 0.0 0.93407 1.460052 2.36675D O0 7.808820 O0 0.0 0.85095 1.590757 2o821240 O0 I*136260 01 1,29924D 02 0.59715 2.140896 5.12858D O0 3.86100D Ol 0.0 ~.35152 3,624572 1.482540 01 3.390290 02 6,44294D O0 0.74502 1.762835 3.719960 00 2.804330 01 0.0 0.26808 4.751875 2.60935D 01 1.155880 03

1.68259062D 06

R 0.00031514 0.00033546 0.00035710 0.00038013 0.00040465 0.00043074 0.00045852 0.00048810 0.00051957 0,00055308 0.00058876 0,00062673 0.00066715 0.00071017 0,00075598 0.00080473 0.00085663 0.00091188 0.00097069 0.00103330 0,00109994 0.00117088 0.00124639 O.00132678 0.00141235 0.00!50344 0.00160040 0.00170362 0.00181349 0.00193045 0.00205496 0.00218749 0.00232857 0.00247875 o.00263862 0.00280879 0.00298995 0.00318278 0.00338805 0.00360656 0.00383917 0.00408677 0.00435035 0.00463092 0.00492959 0.00524752 0.00558595 0.00594622 0.00632972 0.00673795

POT*R 122.69112530 122.66848662 122.64424264 122.61829109 122.59052364 122.56082580 122.52907670 122.49514879 122.45890760 122.42021143 122.37891108 122.33484~56 122.28786187 122.23777463 122.18440590 122.!2756486 122.06705156 122.00265668 121,93416127 121.86133652 121.78394352 121.70173303 121.61444525 121.52180963 121.42354458 121.31935732 121.20894356 12~.09198728 120.968!6040 120.83712250 120.69852039 120.55198770 120.39714434 120o23359593 120.06093309 119.87873064 !19.68654673 IIq.48392~77 119.27037738 I~9,04541520 I18.8085!567 118,559!~687 I!8,29671340 I~8.02065549 117.73034846 117.42515252 I17.10640334 I16.7674~3!8 116.41347295 116.04185502

R 0.00717251 0.00763509 0.00812752 0.00865170 0,00920968 0.00980366 0.01043594 0.01110900 0.01182547 0.01258814 0.01340001 0.01426423 0.01518420 0,01616349 0.01720595 0.01831564 0.01949690 0,02075434 0.02209288 0.02351775 0.02503451 0.02664910 0.028~6782 0,03019738 0.0~214495 0.03421812 0.03642500 0.03877421 0.04127493 0.04393693 0.04677062 0.04978707 0.05299808 0.05641614 0.06005467 0.06392786 0.06805685 0,07243976 0,07711172 0.0820850C 0.08737903 0.09~01449 C,09901341 0.]0539922 0.i1219689 C.I19432~7 0.12713573 0.]3533528 0.14406366 0.15335447

POT*R 115.65181682 115.24260453 114. 81345675 114.36360659 113,89228175 113.39870068 112.88206478 112.34154591 111.77627121 111.I8530722 110.56764748 109.92220684 109.24782512 I08,54328044 107.80730935 I07.03863163 106.23597265 105.39808348 104.52375220 103.61181169 102.661141!3 101.67067000 I00.639~8736 99.56636194 98.45078042 97.29199323 96.08957183 94.84333659 93.55335192 92.21984162 90,84305522 89.42311954 87.95995470 86.45333222 84.90302484 83.30904189 81.67176856 79.99204383 78.27108700 76.51038023 74.71158947 72.87653304 71.C0740202 69.10696136 67,!7883999 65.22740767 63.25727046 61.27258350 59.27657388 57.27205503

128

R 0.16324551 0.17377394 0.18498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0.32465247 0.34559075 0,36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0.53526143 0.56978-282 0,60653066 0.6456485? 0.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0.93941306 1.C0000000 1.06449446 1,13314845 1.20623025 1.28402542 1.36683794 1.45499141 1.54883030 !.64872127 1.7~505466 1,86824596 1.98873747 ?.I1700002 2.25353479 2.39887529 2.55358946 2.71828183 2.89359594 3.08021685 3,27887377 3.49034296

POT*R 55.26211774 53.25090714 51.24349778 49.24517810 47.26066067 45.29321506 43.34495652 41.41737237 39.5126642# 37.63449362 35.78719944 33.97411774 32.19572399 30.45079589 28.73877859 27.06178690 25.42491341 23,83472903 22.29808565 20.82068978 19.40674813 18.05896016 16.77860747 15.56594784 14.42007941 !3.33920822 12.32082882 11.36217897 10.46075860 9.61451145 8.82193544 8.08183659 7.39311202 6.75450828 6.16444976 5.62100555 5.12187929 4.66453693 4.24630364 3.86451256 3.51661808 3.20027059 2.91333374 2,65384447 2.41991901 2.20965035 2.02101770 1.85185700 1.69989661 1.56284968

R 3.71545074 3.95507672 4.21015726 4.48168907 4.77073318 5.07841904 5.40594893 45.26345618

POT*R 1.43854247 1.32503111 1.22071601 1.12441269 1.03936060 1.00108942 1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ELEMENT Z=124 NUCLEAR CHARGE=124.0 SHELL (lSl/2| (2S1/2| (2Plf2| (2P3/2! (3S1/21 (3P1/2| (3P3/2) (3D3/2} (3D5/2} (4S1/2} (4P1/2) (4P3/21 (4D3/2| (405/2! (4F5/2} (4F7/21 (5Sl/2} (5Plf2) (5P3/2) (5D3/2| (5D5/2} (6Sl/2| (601/2) 15F5/21 (5F7/2) (6P3/2| (6D3/2| (6D5/2) (7S1/2| (701/2| (7P3/2} (6F5/2) (8Sl/21 (801/2)

0 2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 4 3 2 1

TOTAL 124

R 0.00001385 0.00001474 0,00001569 0.00001670 0.00001778 0.00001893 0.00002015 0.000O2145 0.00002289 0.00002430 0.00002587 0,00002754 0.00002931 0,00003120 0.00003322 0.00003536 0.00003764 0.00004007 0,00004265 0.00004540 0,00004839 0,00005144 0,00005476 0,00005829 0,00006205 0,00006606 0.00007032 0,00007485 0,00007968 0.00008482 0.00009029 0.00009611 0.00010231 0.00010891 0,00011593 0.00012341 0.00013137 0,00013984 0,00014886 0,00015846 0,00016868 0,00017956 0°00019114 0,00020347 0,00021659 0,00025056 0,00024543 0,00026126 0,00027811 0,00029604

RADIUS= 7,4279 FERMI SURFACE THICKNESS=0.5666 FERMI

ENERGY EIGENVALUES RYDBE~GS ELECTRON VOLTS 1,89415888D 04 2,577059990 05 4,085811700 03 5,558869390 04 4,05179611D 03 5,512590170 04 2,547220900 03 3,46557045D 04 1,126130950 03 1,53213495D 04 1,094580488 03 1,4892095E0 04 7,23897265D 02 9,848839460 03 6,577991510 02 8,949554780 03 6,04502532D 02 8,224438300 03 3,42699365D 02 4,662527670 03 3,240205060 02 4,408396190 03 2,144101230 02 2,917114040 03 1,813258660 02 2,~66992800 03 !,660849540 02 2,;59635630 03 1,230478150 02 1,67410244D 03 1,183999700 02 1,610867110 03 1,013527060 02 1,378933970 03 9,191279320 01 1,250500310 03 5,795201960 01 7,884546120 02 4,309606220 Ol 5,863348560 02 3,87683152D Ol 5,274545590 02 2,539859260 O1 3,455554720 02 2,129813210 01 2,897674760 02 2,065227870 Ol 2,809804470 02 1,95599785D 01 2 . 66119376D 02 1,207573190 01 1,642939550 02 6,65026466D O0 9,047884580 01 5,724880100 O0 7,788871120 01 4,643028020 O0 6,316978910 Ol 3,27649173D O0 4,457765298 01 1,511725650 O0 2,056748100 01 5,561699740-01 7,56685935D O0 5,544465110-01 7,543411110 O0 2,99499037D-01 4,074774250 OC 1,266888240

05

1,723639460

RADIAL EXPECTATION VALUES (BOHRUNITS| II(R#R#R) IlR R R~R R~R~R#R 0,0 252,60253 0,007855 9,36959D-05 3,027970-08 0,0 71,09273 0,032114 1,298350-03 3,291660~06 0,0 75,9112.1 0,023540 7,63182D-04 1,50687D-06 1,12336D 05 32,64936 0,039449 1,907940-03 7,25599D-06 0,0 23,87271 0,087119 8,878700-03 1,23490D-04 0,0 24,87204 0,078836 7,453260-03 9,292580-05 3,233690 04 13,52098 0,107259 1,345870-02 2,85145D-04 5,912610 03 13,41487 0,090787 9,70817D-03 1,668060-04 3,523870 03 12,17212 0,097917 1,116400-02 2,14199D-04 0,0 9,91572 0,187451 3,99789D-02 2,29783D-03 0,0 10,12046 0,180964 3,T64600-02 2,090&10~03 1,000590 04 6,31733 0,231282 6,09182D-02 5,34905D--03 1,829480 03 6,15293 0,221536 5,66198D-02 4,849370-03 1,041880 03 5,70122 0,233669 6,27605D-02 5,914830'-03 2,93459D 02 5,50593 0,212149 5,170050-02 4,423700-03 2,591500 02 5,33996 0,217745 5,43146D-02 4,84661D-03 0,0 4,58419 0,364478 1,49006D-01 3,07000D-02 0,0 4,57500 0,364200 1,495160-01 9,134020-02 3,11278D 03 3,11289 0,456416 2,33837D-01 7,608280-02 5,339960 02 2,92744 0,470886 2,50978D-01 9,03368D-02 2,97815D 02 2,73987 0,494671 2.76624D-01 1,09578D-01 0,0 2,15941 0,697708 5,415010-01 4,006910-01 0,0 2,08920 0,719382 5,773260-01 4,609300-01 7,08888D 01 2,44936 0,528568 3,205240-01 1,580120-01 6,177150 01 2 . 3 8 2 2 1 0,540915 3,354420-01 1 , 7 2 9 9 4 D - 0 1 8,125710 02 1,47671 0,915091 9,32965D-01 1,20551D O0 1,1665ED 02 1,28170 1,035826 1,203820 0 0 2,092960 O0 6,30718D Ol 1,19784 1,096550 1,349360 O0 2,64016D O0 0,0 0,96397 [,421171 2,242270 O0 7,00147D O0 OaO 0.88162 1,543197 2,654780 O0 1,00469D 01 1,389500 02 0,61055 2,095671 4,91458D O0 3,547190 Ol 7,27462D O0 0,78111 1,679631 3,35928D O0 2,22677D OI 0,0 0,36044 9.537883 1,41316D Ol 3,08990D 02 0,0 0,27484 4,641357 2,49828D 01 1o06260D 03

06

ROTOR R POT~F 17.61534781 0.00081514 123.68457302 18.74346217 0.00033546 123.66140660 19.94268835 0.00035710 123.63659792 21,21727337 0,00038013123.61004286 22.57166818 0,00040465 123.58163116 24.01052638 0.00043074 123.55124640 25,53869989 0.00045852 123.51876573 27.16128075 0.00048810 123.48405961 28.88333804 0 ° 0 0 0 5 1 9 5 7 123.44699151 30.71039877 0.00055308 123.40741769 32.64792121 0.00058876 123.36518690 34.70150890 0.00062673123.32014012 36.87681319 0.00066715 I23,27211025 39.17947170 0.00071017 123.22092192 41.61502936 0.00075598 123.16639117 44.18883845 0 . 0 0 0 8 0 4 7 3 123.10E32521 46.90593266 0.00085663 !23.04652219 49°77086973 0.00091188122.98077091 52.78753573 0.00097069 122.91085064 55.95890275 0.00103330 122.83653086 59.28673004 0.00109994122.75757102 62°77119659 0.00117088 122.67372034 66.41045068 0.00124639 122.58471759 70,20005925 0.00132678 122.49029088 74.13233637 0.00141235 122.39015739 78.19552674 0.00150344122.28402320 82,37281628 0.00160040122.17158298 86,64113896 0.00170362122.05251975 90.96974868 0.00181349 12~.92650456 95,?1853272 0,00193045 121,79319613 99,63606958 0,00205496 121,65224046 I03,85750953 0,00218749 ! 2 1 . 5 0 3 2 7 C 3 8 !07,90254835 0,00232857 !21,34590480 1!I,67423774 0,00247875 121.17974E52 115,06047244 0,00269862 121,00439100 117,9422!775 0,00280879 120,81940580 !20,21550507 0,00298995 120,62434954 121,83214355 0,00918278 120,41876085 I22,84237245 0,00338805 120,20215926 123,39109!63 0,00360656 !19.97404395 123,65!4~289 0.00383917 119,73389255 123,75887359 0,00408677 119,481!5996 123,79459630 0,00495035 119,21527729 I23,79937358 0,90469092 118,93565102 123,79144946 0,00492959 118,64166252 123,7T824351 0,00524752 118.33266807 !23,76250391 0,00558595 118,00799947 123,74513122 0,00594622 117,66696544 123,72635934 0.00632972 1!7.30885378 123,70619472 0,0n679795 116,932934~5

P POT*R 0.00717251 116.53846255 0 . 0 0 7 6 3 5 0 9 116.12468301 0.00812752 115.69083266 0.00865170 115.23614227 0.00920968 114.75983545 0.00980366 114,26112369 0.01043594 113.73919T44 0.01110900 113.19821290 0.01182547 112.62227682 0,01258814 112.02543158 0.01340001 111.40164472 0.01426423110.74980583 0.01518420 110.06873262 0.01616349 109.35718629 0.01720595 108.61389231 0,01831564 107.83756486 0.01949690 107.02692775 0.02075434106,18073268 0.02209288 105.29T76877 0.02351775 104.37686920 0.02503451103.41691288 0.02664910102.41682969 0.02836782101.37561267 0.03019738100.29234125 0.03214495 99.16622274 0.03421812 97.99663827 0.03642500 96.78319597 0.03877421 95.52574828 0.04127493 94,22437143 0.04393699 92,87926715 0,04677062 91,49062543 0,04978707 90,05849311 0,0529~806 88.58272015 0,05641614 87,06305045 0,06005467 85,49928449 0,06392786 83,89150475 0,06805085 82.24018859 0,07243976 80,54625549 0,07711172 78,81097911 0,0820850C 77,03586720 0,08737905 75,22260664 0,09901449 73.37305958 0,09901341 71,48951087 C,I0539922 69.57486663 0,11219689 67,63288817 0,11943297 65,66799080 0,I2713579 63,68466812 0,13593528 61,68687645 0,14406366 59,677T0117 0,15335497 57,66000166

129

R POT#R R 0.16324551 55.63708441 3.71545074 0.17377894 53.61332267 3.95507672 0.18498140 51.59389705 4.21015726 0.19691168 4 9 . 5 8 3 9 8 9 7 1 4.48168907 0.20961139 47.58805119 4.77073318 0.22313016 45.60904927 5.07841904 0.23752082 43.64891420 45.26345618 0.25283960 41.70919587 0.26914635 39.79235485 0.28650480 87.90231250 0.30498277 36.04333129 0.32465247 34.21829828 0.34559075 32.42726850 0.36787944 30,66907488 0.39160563 28.94373207 0.41686202 27.25403454 0.44374731 25.60553644 0.47236655 24.00489709 0.50283158 22.45872621 0.53526143 20.97231172 0.56978282 19.54939296 0.60653066 18.19228709 0,64564853 16.9020!302 0.68728928 15.87868378 0.73161563 14.52133755 0,77880078 13.42817614 0.82902912 12.39676319 0,88249690 11.42449427 0.93941806 10.50912520 l,O00000OO 9,64892421 1,06449446 8,84273798 1,13314845 8,08969843 1,20623025 7,38897540 1,28402542 6,79952032 1,36683794 6,19989620 !,45499141 5.58825161 1,54889030 5.08233~45 1,64872127 &,61959647 1,75505466 4,19734139 1,86824596 3,81283759 1,98873747 3.46344822 2,11700002 3,14667557 2,25853479 2,86022783 2,39887529 2,60193520 2,55358946 2,96969830 2,71828183 2,I6140055 2,89359594 1,97484957 3.08021685 1,80773315 3,27887377 1,65772970 3,69034296 1.52250991

ROTOR 1.39991561 1.28805776 1,18539325 1.09081399 1.01868584 1.00000000 1.00000000

LU, CARLSON, MALIK, TUCKER, AND NESTOR

ELEMENT Z=125 NUCLEAR CHARGE=125.0 RADIUS= 7.4530 FERMI

SURFACE THICKNESS=0.5666 FERMI

(8PI/2) 1

ENERGY EIGENVALUES RYDBERGS ELECTRON VOLTS 1.94158554D 04 2.64158511005 4.208754240 03 5.72613640004 4.182985760 03 5.69107761D 04 2.594766220 03 3.530257280 04 1.161077670 05 1.579681000 04 1.130965150 O? 1.558712010 04 7.599140960 02 I.C05859010 04 6.723479430 02 9.147495480 05 6.170407880 02 8.795019590 03 3.539454720 02 4.815507120 03 3.554706730 02 4.56417915D 03 2.195878250 02 2.98488718D 09 1.858050520 02 2.5279~3480 09 1,699252220 02 2.31185642D 03 1.262888790 02 1.718198080 03 1.214357090 02 1.652169250 03 1.047598970 02 1.425289010 09 9.527435960 Ol 1,296299240 05 5.920982950 O! 8.055674900 02 4.407811570 Ol 5.99695~870 02 3,955758390 Ol 5.381927970 02 2.619317260 Ol 3.36365971D 02 2.20311857D 01 2.997408910 02 2.109972610 Ol 2.87068103D 02 1.995556190 Ol 2.71501406D 02 1.225393390 Ol 1,667184380 02 6.72925070D O0 9,155347460 01 5,769721430 O0 7.84987909D Ol 4.766264060 O0 6.484645240 01 5.373123480 O0 4.58925569D Ol 1.514613440 00 2.060677020 Ol 1.008091160 O0 1.371538260 Ol 5.647185720-01 7.6831655~D O0 5.251414130-01 7.14470646D O0 3,500438400-01 4.762478660 O0

TOTAL 125

1.297747420 05

SHELL (1SI/2) (2SI121 (2PI~2) (2P312) (3SI12l (3PI/2) (3P3/2) (3D312) (305/21 (4SI121 (4Pl121 (4P512) (40312) (4D512) (4F5/2] (4F7/2| (5S1121 (5P1/2) (3P312) (5D3/2) (505/2) 16SI/2l (6Pi/2] (5F5/2) (5F7~2) (6P3/2] (603/2) (60512) (7SI/2| (7Pl/2) (795/2| (5G7/2) (8SI/2)

2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 4 1 2

R 0.~0001385 0.00001474 0.00001569 0.00001670 0.00001778 0.00001893 0.00002015 0.00002145 0,00002283 0.00002450 0.00002587 0.00002754 0.00002931 0.00003120 0.00003322 0.00003536 0.00003764 0.00004007 0.00004265 0.00004540 0.00004835 0.00005144 0,00005476 0.00005829 0.00006205 0.00006606 0.00007052 0,00007485 0.00007968 0.00008482 0.00009029 0.00009611 0.00010231 0.00010891 0.00011593 0.00012541 0.00015157 0.00013984 0.00014886 0.00015846 0.00016868 0.00017956 0.00019114 0.00020347 0.00021659 0.00023056 0.00024543 0.00026126 0.00027811 0.00029604

POT*R 17,70204476 18.83576427 20.04095992 21.32190281 22.68306963 24.12914156 25.66500001 27.29571864 29.02655045 30.8629C887 52.81034127 34.87449330 37.06106167 39.97573288 41.82410474 44.41158672 47.14327453 50.02379?29 53.05710246 56.24625419 59.59309536 63.09790105 66.75892524 70.57185199 74,52912235 78.61912540 82.82520437 87.12446788 91.48636189 95.87C98198 100.22712239 104.49014397 108.57989703 !12.79942977 115.836240!8 118.77007698 121.09402552 122.75530076 123,79915219 124.36880~62 124.63995350 124.75220746 124.7897!492 124.79496~81 124.78697889 124.777502~ 124.75740!61 124.73962086 I24.7~04~774 124.69975951

RADIAL EXPECTATION VALUES (BOHRUNITS! 1/(R*R*R) I/R R R*R R*R*R*R 0.0 259.80799 0.007699 9.097320-05 2.843"94D-08 0.0 ?9.4366? 0.031481 1.25017D-03 3.064990-06 0.0 79.01416 0.022924 7.271670-04 1.38220D-06 1.161290 05 32.97753 0.099071 1.871450-03 6.99001D-06 0.0 24.55545 0.085615 8.58086D-03 1.15528D-04 0.0 25.72029 0.077288 7.171510-05 8.62594D-05 3.558670 04 15.67419 0.106156 1.318650-02 2.738110-04 6.143800 03 13.56677 0.089808 9.501830-03 1.598~8D-04 3.626270 03 12.28816 0.096992 1.095360-02 2.06166D-04 0.0 10.17258 0.184356 5.867430-02 2.15!550-03 0,0 10.42585 0,177664 9,690330-02 1.945810-03 1.043250 04 6.39635 0.228689 5.956920-02 5.114860-05 1.911570 03 6,23186 0.218901 5.528920-02 4.623990-03 ].07723D 05 5.76635 0.231096 6.139040-02 5,65841D-03 3.04115D 02 5.57230 0.209580 5.044550-02 4.208!70-05 2.67969D 02 5.40130 0.215202 5.305910-02 4.61730D-03 0.0 4.69566 0.358298 1.440270-01 2,869040-02 0.0 4.70227 0.557485 1.440950-01 2.911850-02 3.252870 03 3.15355 0.451005 2.283500-01 7.256~30-02 5.597270 02 2.9675~ 0.464910 2.446810-01 8.587820-02 2.08628D 02 2.77555 0.488858 2.701898-01 1.045600-01 0.0 2.20601 0.686039 5.236010-01 3.747520-01 0.0 2.14004 0.706298 5.56597D-01 4.285800-0! 7.374480 01 2.48276 0,521517 3.12069D-01 1.498490-01 6.4~8020 Ol 2.41325 0,533960 5.269080-01 1,643790-01 8.455490 02 1.49267 0.905507 9.129950-01 1.15659D 00 1.21482D 02 1.29522 1.025016 1.179000 00 2.009710 O0 6.48465D Ol 1.20849 1.086602 1.32520D O0 2.549780 00 0.0 C.98087 1.399480 2.174500 00 6.587920 O0 0.0 0.89886 1.317416 2.567070 O0 9.399430 O0 1.429520 02 0.61424 2.082460 4.85444D 00 3.468040 Ol 1.15357D nl 1.80367 0.691894 5.976700-01 8.694050-01 0.0 0.56527 3.49?055 1.377810 Ol 2.939540 02 7.361040 O0 C.78265 1.678833 3.368820 O0 2.28512D Ol 0.0 0.27905 4.573654 2.421640 Ol 1 . 0 0 3 7 5 ~ 05

!.76562430D 06

R

0,00071514 0.00035546 0.00055710 0.00038013 0.0004~465 0.00049074 0.00045852 0.00048810 0.00051957 0,00055708 0.00058876 0.00062673 0.00066713 0.00071017 0.00075598 0.00080473 ~,00085663 0.00091188 0.00097069 0.0010~390 0.00109994 0.00117088 0.0C124639 0.00132678 0.00141235 0.00150344 0.00160040 0.00170362 C.00181349 0.0~193045 0.00205496 0.00218749 0.00232857 0.00247875 0.0026?862 0.00280879 0.00298995 0.00~18278 0.009?8805 0.00360656 0.00983917 0.00408677 0.00455035 0.00465092 0.00492959 9.00524752 0.00558595 0.00594622 0.~0632972 C.00673795

POT*R 124.67762912 12~.65390536 124.62850689 124.60132167 12~.57223753 124.54113605 !24.50789258 124.47257491 124.43444508 124.39395708 124.35075758 124.30468548 124.25557165 124.20~25868 124.14750060 124.08816269 124.02502117 123.95786302 127.88646575 123.81059713 123.73001304 123.64446720 123.55369099 129.45741720 123.35534983 129.24720586 123.15267495 125.CI143918 122.88316871 122.74752143 122,60414249 122.45266381 122.29270949 122.12386513 121.94573702 121.75789130 121.55988289 121.35124844 121.I~15~511 120.90014839 120.65665580 120.40047577 12O.13109e61 I19.84774072 i!c.54996524 119.29706218 I18.90835820 118.56316118 118.20075281 !17.820400!I

P 0.00717251 0.00763509 0.00812752 0.00865170 0.00920968 0°00980366 0.01043594 0.01110900 0.01182547 0.01258814 0.01340001 0.01426425 0.01518420 0.01616349 0,01720595 0.01831564 0.01949E90 0.02075434 0.02208288 0.02351775 0,02503451 0.026649]0 0.02836782 0.03019738 0.03214495 0.0?421812 0.09642500 0.03877421 0.04127493 0.04393683 0.04677062 0.04878707 0.05299806 0.05641614 0.06005467 0.06?92766 C.06805085 0.0724?976 0.07711172 0.08208500 0.08737903 0.09301449 0.0990~34! 0,!0539922 e.I!219689 0.11943297 0.]2713577 0,I758~528 0.~4406766 0.15355497

POT*R 117.42135682 117.00286527 116.56415956 116.10446690 115.62300519 115.11897696 114.59135949 114.03989103 1!3.46305590 112.86007078 112.22987629 111.57153646 1!0.88324706 110.16455253 109.41336720 108.62899899 IC7.8099888! 106.95502698 106.06296118 105.13260280 104.16282656 103.15256230 102.10080522 101.00664453 99.86930691 98.68820139 97.46296682 96.19347741 94.87980682 97.5221!910 92.12053259 90.67500994 89.18533502 87.65125161 86.07253252 84.44998944 82.78255889 81.07242103 79.72088191 77.52925493 75.69923197 73.83270609 71.93203915 76.00024943 68,041!8226 66.05923623 64.05874755 62.04845781 60.0167~!61 57.98029222

130

R 0.16324551 0.17377394 0.18498140 0.19691168 0.20961139 0.22313016 0.23752082 0.25283960 0.26914635 0.28650480 0.30498277 0,32465247 0.34559075 0.36787944 0.39160563 0.41686202 0.44374731 0.47236655 0.50283158 0.53526145 0.56978282 0.60655066 0.64564853 C.68728928 0.73161563 0.77880078 0.82902912 0.88249690 0,97941306 1.00000000 1.06449446 1.13314845 1.20623025 1.28402542 1.36683794 1.45499141 1.54883C30 1.64872127 1.75505466 1.86824596 1.98873747 2.11700~02 2.25?53479 2.39887529 2.55?58946 2.71828183 2.89~59594 3.08021685 3.27887~77 3.49034296

POT*R 55.93885087 53.89656920 51.85869085 49.83027688 47.81554428 45,81723554 43.83719377 41.87711080 59.93971844 38.02912908 36.14946515 34.30322844 32.49031648 30.70992813 28.96288639 27.25283546 25.58595420 23.96921339 22.40925749 20.91125462 19.47873721 18.11380269 16.81726179 15.58904395 14.42805212 13.33240286 12.29962772 11.32711619 10.41260343 9.55429826 8.75093401 8.00148090 7.50492007 6.66000964 6.06514086 5.51832920 5.01723220 4.55926882 4.14172201 7.76186487 ?.4170471~ 3.10475096 2.82260015 2.568?2927 2.93972826 2.13458B63 1.95064179 1.78560882 1.63719569 1.50319115

R 3.71545074 3.95507672 4.21015726 4.48168907 4.7?073318 5,07841904 45,26545618

POT*R 1.38156126 1,27053716 1.16870917 1.07506022 1,01130546

1.00000000 1.00000000

RELATIVISTIC HARTREE-FOCK-SLATER VALUES

ELEMENT Z=126 NUCLEAR CHARGE=126oO SHELL (161/2| (261/2) (2P1/2J (2P3/2) 1361/2) (3P1/21 (3P3/2) (3D3/2) (3D5/21 {4S1/2) (4P1/2) |4P3/2) (4D3/2| (4D5/2| (4F5/2) (4F7/2~ (561/2) (5PI/2| (5P3/2) (5D3/2) (5D5/2) (661/21 (6P1/2) (5F5/2) 15F7/21 (6P3/2| (6D3/2) (6D5/2) (7S1/2) (7P1/2) (7P3/2) (507/2) (861/2) (6F5/2) &8Pl/Z]

2 2 2 4 2 2 4 4 6 2 2 4 4 6 6 8 2 2 4 4 6 2 2 6 8 4 4 6 2 2 4 2 2 3 1

TOTAL 126

R 0°00001385 0.00001~74 O, O00015Eg 0.00001670 0, C0001778 0,00001893 0.00002015 0°00002145 0.000C2283 0,00002430 0,00002587 0,00CC2754 0,00002931 0.0000~120 0.00003322 0°C0003536 0oC00037~4 0.00C04007 C, 00004265 0°CCC04540 0°00004833 0°00005144 0°00005476 0°00005829 0.00006205 0.000066C6 0.00007032 0.00007465 0, C0007968 0.00008482 0.06009029 0,0CCC~611 0.60010231 0, C0010891 0oC0011593 C.00012341 0. CCC13137 0,000139E4 0o000149~6 0,60015846 0.00616868 0,00017956 0,00019114 0.(CC20347 0,00021659 0,00023056 0, CC~24543 0, CCC26126 0. CCC27811 0.00£2~60~

RADIUS= 7 . 4 6 1 3 FERMI SURFACE ThICKNESS=O.5666 FERMI

ENERGY EIGENVALUES RY£EERGS ELECTRON VOLTS I,99046126D 04 2,708082260 05 4.336253540 03 5°89960302~ 04 4,32008803D 03 5 . 8 7 7 6 0 9 3 6 ~ C4 2°£42747880 03 3,59553778~ 04 I°I97236860 03 1,62887666~ 04 I°168846490 03 1.59025071£ 04 7,548926820 02 I°027054140 04 6,870534230 02 9,34756794D 03 6,296772990 02 8,56694~55~ C3 3,65566504~ 02 4o973641960 C3 3,473780760 02 4.726182940 03 2.244105720 02 3o053173150 03 1,903262390 02 2°589445590 03 1,737833190 02 2o364374200 C3 1,295500310 02 1.762567040 03 I.244E51820 02 ]°69365824D 03 i,082837590 02 I°47323302D 03 ~°ET~591320 0~ 1.34387593D 03 6o~47229280 Ol 8.22743686~ 02 4o506280280 01 6*130929510 02 4.03436665E Ol 5,48887686~ 02 2,~0166237D Ol 3,67569271~ 02 2°27~788400 O~ 3.101720510 02 2,154241860 01 2#93091069E 02 2.034492090 01 2~767987470 02 1.243034700 Ol 1°69118601~ 02 6.806101090 00 9,25990471~ 01 5,811797220 00 7°907124480 C1 4o89442191~ O0 6,65900785D 01 3.4T4916940 O0 4 , 7 2 7 7 2 8 T 4 0 C1 1.516701410 O0 2o063517770 C1 9.~10691370-01 1,32116869~ 01 5,~4467551~-01 7,815803~70 tC 4o92480594~-01 6,70034622£ CO 3o088574100-0~ 4,202097720 CO I°329404830 05

FETe8 17.82513261 18.96675271 20,18035069 21.47022839 22.84089490 24.2~706548 25.84365734 27.~8578168 29o22873075 31°07795888 33,039D5600 35oI17711E2 37.31966843 3~,65065890 42.11632838 44.72213417 47,~7321971 5~,37425714 53.42925138 56.64129744 60,01228114 63.54251093 67°23026662 71,07124738 75,0578~861 79.17859310 83°41663849 07.7~907953 92°14526332 96,56514175 I00,95731062 IC5.25695487 109,38325191 i13,23903553 116.71097920 Iig,67774389 122,03104336 123.71~12419 124°77683611 125.35655164 I~5.63273807 125.74710591 125°78529144 125.79058~5 i25.78237923 12E°76656759 12~.75207~33 125,73386107 125°7~417~43 125.69302980

RADIAL EXPECTATION VALUES (BOHR UNITS) R*R*R*R IIIR*R*RI fIR R R*R C.O 267.30685 0.007543 8,711950-05 2.6691~D-08 0.0 75°91008 0.030852 1.203180-03 2.851460-06 C°0 82,35833 0 , 0 2 2 3 0 7 6o92022C-04 1.265460-06 1.200360 05 33.30714 0.038700 1.836480-03 6.73556~-06 0o0 25.27098 0,084122 8.290290-03 1.08015D-04 0,0 26,62362 0,075745 6,896120-03 7.998170-05 3.488100 04 13,82830 0,i05072 Io292160-02 2.63006D-04 6.383250 03 13.71953 0,08E846 9.301260-03 1,532470-04 3.730760 03 12,40428 0,096083 1.074900-02 ~.985060-04 0.0 10,44014 0,181255 3.740540-02 2,013900-03 0°0 10°7~842 0,17439~ 3.499530-02 1,809780-03 I,0E7510 04 6°47574 C,226149 5,82621D-02 4° 899030-03 1.9~696D 03 6.31114 0.216~22 5,400250-02 4.41125~-03 I.I1341D 03 5°83144 0.228580 6,00655~-02 5,41~990-03 3.1E030D 02 5°63865 0.207076 4.92372~-02 ~,005980-03 2,76973D 02 5°46292 0°212724 5,181130-02 4.40204D-03 0.0 4.81118 0,352211 1,392050-01 2.68088D-02 C.0 4,83571 ~.350855 1,388370-01 2.704330"02 3.398200 03 3.19417 0.445726 2.230620-01 6.925350-02 5o864850 02 3.00755 0.4~9094 2.386310-01 8o170150-02 3.196~20 02 2°60701 C°483210 2,64010D-01 9o98536D-02 0,0 2,25412 0.674544 5.06259~-01 3,50446~-01 C,C 2°10309 0,693368 5.364860-01 3,98314~-01 7,666430 Ol 2.51593 0,514702 3,040060-01 I~422690-01 6.642840 Ol 2,44400 0,527245 3,187750-01 1.563770-01 8.7~560D 02 1.50853 0.896]87 8.943520-01 1,110~60 O0 I,264550 02 1.30862 1o014531 I,155170 O0 1,931420 O0 6,66333D 01 i°21895 1.076995 1,30209D 00 2 , 4 6 4 8 ~ O0 C.O 0,99827 1,377979 2,168330 O0 6,19613~ O0 0o0 0,91682 1o491724 2,481100 O0 8.785170 O0 1.470380 02 0 . 6 1 7 6 7 2°069580 4.796050 O0 3.39~430 01 1,209150 01 1,831~3 0.682052 5.819230-01 8,336580-01 0,0 0,37057 5.445709 1,341060 Ol 2,788590 02 7.437070 CC 0o70366 1,67~536 3,385540 O0 2,35926~ 01 0.0 0,28346 4,508440 2.354990 Ol 9°525360 02

1.80869515~06

R 0.00031514 0.00033546 0°00035710 0,00038013 0°00040465 0,00043074 0,000~5852 0,00048810 D,00051957 0.00055308 C,00058876 0,00062673 0,00066715 0,00071017 0,00075598 C,00080473 0,00085663 C,00091188 0,00097069 0,00133330 C,00109994 0,00117088 0°00124639 0,00132678 0*00141235 0,00150344 C,00160040 0,00170362 0,00181349 0,00193045 0.00205496 C,00218749 0*00232857 G,00247~75 0,00263862 0,00280879 0,00298995 0*00318278 0.00338805 C,00360656 0.00383917 C,00408677 0,00435035 C,004~3092 0.0049295~ 0,005Z4752 0,00~58595 ~.00594622 0.00632972 0.0067379~

FOT*R 125.6703546i 125.64606052 |25°~2004575 125.592202~5 125.5624~677 125.53056903 125.496~2943 125.46016736 125.42134122 125,~7990313 125,3356~774 125.29856193 |25,298~2455 125,16480622 125,1278~907 125.06716649 125,002£42~I 124.93403259 ]24oE6111436 ]24°783~5147 124°70140134 124,~]4110~4 124,5215[460 124,42333979 i24.319300~I 124,209101~7 124,092435~2 ]23,~68~8378 123o63841930 123°70038757 123.5~4~4506 123,40051806 123°23792656 I23.06637049 122,EO~437q3 122.6046~65 122.493708{3 122,2~2000~4 ]22.0~908~03 i2[°~2446~45 121.57761014 121.317~6204 ]2[,044~47~5 ~20,757E6993 120,4~639803 ~20,13956~9 I~9,80681564 |~9.~9744~34 I~9,0qC733~ ~19.705945~4

R D.00717251 0.00763509 C.CC812752 Co00865170 G.CC920968 C.CC980366 0,01043594 0.0]!I0900 C,01182547 C,C]2~8814 D,01340001 C.C1426423 Co01518420 0.0~6~6349 C,C17~0595 C.CIE3|56~ 0,C1949690 C,02075434 0,02209288 C.023E1775 C,02903451 0oG2664&I0 C.0~8~6782 C.03019738 C,0~214495 C.034~1812 C,03642500 0.03877421 0,04127493 C.Oz~q3693 0.04677062 0,0497~707 0,0~2~g@06 C.C~6~1614 C,06005467 C°063927~b C,C~605085 C.C~24397~ C.077]]i72 C.06208500 C.067~7903 C,~C1449 6.0~9C13~i C.10539922 C.]l~1968~ 6,11943297 C.1~7!3573 C.~3533528 C,[&4C6366 C.I~2394~7

POT~R 118.30232983 Ii7,87912778 117.43557042 116,9708E055 i16,4842692~ I15,97492890 115o44202199 i14,88466744 I14.301~2601 113o69278816 113.056167ED I12,390~0419 iii°69577244 Ii0.96950~66 IIC,21079618 I09,41835844 I08°59090667 i07.T2718~59 i06,825~9306 105.8%610539 104.90652030 i03.8860~556 i02.52372~28 101.71864871 I00.570C7582 99.37743992 98,1404076E 96.85886824 95,532~8251 94.16256~c 92.74756341 91,288~5395 89.7~5268~ 48.33662436 86.6428986~ 85.00~31616 83.3215093~ 81.5955080~ 79.82764587 78,Ui94372~ 76.17258Z3~ 74.28~0089 ~ 7Z,371163~C 70.42216766 68,4459273~ 66.44679200 b4.42892~9] 62,39566~06 60.350~036 c 96,295868 & ]

131

R 0.16324551 0.17377394 0.18498140 0.]969][68 0,20q61139 0.22313016 0,23752082 0°25283960 0.26914635 0.28650480 0.30498277 0.32~65247 0o34~59075 0,367~7944 0,39160563 0,41686202 0.44374731 0.~7236655 0.50283158 0.53526143 0.56978282 0.60652066 0.6456~853 D,68728938 0.v316[503 0.77880078 0.82~02912 0.88249690 0.939a]306 1.00000000 1.06449446 I.!331~945 1,20622025 1.384025&~ 1.3668~794 Z,~549914] !,54P93020 !.64672Z37 1.75~05466 1.R6~24~96 ~.998737&7 2.~790002 2.~5353479 ?.2988752q 2,5535~6 2.71~2~83 2.89~9594 3,0~031685 3,27~87377 3.4qn34296

POT#R 56.23568030 54,!7466570 52.11809560 50.07088625 48.03702128 46,01904589 44.01875718 42.03801813 40.07982141 38.14841602 36.24774080 24.37996983 32.54495682 30.74237795 28,97988697 27,24393~33 25.55924218 23°c2703766 22.35395307 20.8&500790 Z9.4035!329 ]8.0313~39~ !6.729!0762 ]5.496E6338 14.33249090 i~.23492349 12°20134612 1],22c124~2 10.3!594266 9.45993308 8.65970514 7.9!&06583 7,2218124! 6.58152~!2 5.99142821 5.~c42726 4.953]0711 ~.&0986053 4.08696997 3.7117~419 3.371~3!69 3.052=b024 2.7P564~32 2,53531210 2.31024475 2.1n%!&OS5 1.026~027~ ~.7636447] 1.6!6733~9 ],483R&761

R 3.71545074 3.95507672 4.210157~6 ~.48168907 4.77073318 5.07841904 45°26345618

POT*R 1,36305935 1.25270831 1.15148567 ].05900026 ~.00563902 1,00000000 1.00000000