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Well-tempered gaussian basis set expansions of Roothaan-Hartree-Fock atomic wavefunctions for lithium through mercury
Journal of Molecular Structure (Theo&m), 167 (1988) l-210 Elsevier Science Publishers B.V., Amsterdam - Printed in The Netherlands
WELL-TEMPERED
GAUSSIAN
BOOTHAAN-HAIZL’REE-F’OC FOR LITHIUM
ATOMIC WAVEFUNCTIONS
and M. KLOBUKOWSKI
of Chemistry,
Edmonton,
OF
THROUGH Ml3RCURY
S. HUZINAGA Department
BASIS SET EXPANSIONS
University
of Alberta,
T6G 2G2 (Canada)
Alberta
CONTENTS
ABSTRACT
. . . . . . . . . . .
INTRODUCTION
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
COMPUTATIONAL EXPLANATION
DETAILS
OF TABLES
ACKNOWLEDGMENTS REFERENCES TABLE 1. Atomic TABLES
3-80
0166-1280/88/$73.50
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 ..............................
. . . ..............................
6 7
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 total energies
............................
......................................
0 1988 Elsevier Science Publishers B.V.
10 14
ABSTRACT Roothaan-Hartree-Fock mised well-tempered mercury
atomic orbitals were expanded
Gaussian-type
functions
in terms of the opti-
for atoms from lithium
(2 = 3) to
(2 = 80).
INTRODUCTION Recent advances
in both theoretical
formulations
created demand for accurate Gaussian-type tions on the electronic tal&s.
Selection
discussed cently
molecular
in several recent reviews 4-5.
reported
for both the first-row
However, systematically heavier elements
expansions
Often some problems
countered
if the parameters
optimiP;ation ponential
problems
parameters
Gaussian-type
of exponents
even-tempered are expanded
formula
molecular
are en-
Secondly,
on the individual
exponential
the atomic
are necessarily formula problems
the ex-
of atomic orbitals in terms of primitive parameters
are made
orbitals
(WT)
of Ruedenberg’s
in different symmetries
functions
e-sr2,
even though
used in all symmetries. (formula constraint) and for arriving
of the total energy.
allows for avoid-
easily at a solution
The sharing of exponential
between all atomic orbitals constitutes
of a she& which has been successfully ll.
param-
procedures
s. The WT formula is a generalisation lo.
linear dependency
integrals
are lacking for
via a formula which defines the well-tempered
the problem of minimisation concept
and ions.
atom basis sets s).
of optimisation
Firstly, the individual
functions
tions (shell constraint)
basis sets were re’ atoms
a large number of exponential
during execution
was
are allowed to vary freely ‘. In order to alleviate
The use of the well-tempered ing potential
contain
calculations
accuracy
being the rare-earth
in terms of the same set of exponential
not all exponential
Gaussian
G and the second-row
we had chosen to impose restrictions
interdependent
progression
required by experimen-
for molecular
High-quality
hardware rw3
in order to perform calcula-
with accuracy
functions
and on representation
functions.
functionally
and computer
prepared basis sets of comparable
(the only exception
Such high-quality eters.
structure
of the Gaussian-type
functions
utilised
generalization
in algorithms
to
funcof the
to evaluate
COMPUTATIONAL
The tabulated (SCF) solutions,
DETAILS
wavefunctions
are the single-configuration
\Ir, of the Schriidiuger
self-consistent-field
equation:
h?=E!P with the nonrelativistic
Hamiltonian
(1)
(in atomic units):
fi=~(-;*i-E,+~$ t (where n = number of electrons, tance of the i-th electron electrons).
A = Laplacian,
from the nucleus,
The wavefunctions
orbital-angular-momentum
(2)
i
i=l
2 = atomic number,
rig = distance
are eigenfunctions
between
r; = dis-
i-th and j-th
of the square of both the total
and the total spin-angular-momentum
operators,
i2
and g2, respectively. The SCF atomic orbitals were determined Bagus orbitals,
l2 as modified
where the symmetry the subspecies index.
by Huoinaga
$A,, , are expanded
l3 for Gaussian-type
of Roothaan
functions.
and
The atomic
in terms of basis functions:
species is represented
by /.J, i labels the orbit&
With the basis functions
(where YAP is a normalized
using the method
by X, ( X = 0, 1,2,. . . , for s,p, d, . . . , )
within the symmetry,
and p is the running
#+A,, taken as
spherical
harmonic
function),
the expansion
of the
atomic orbitals takes the form:
Thus, the radial expansion
is independent
with the same set of X and p are represented dependence.
of p: radial distributions by orbit&
of all electrons
which have the same radial
The radial basis functions are the normalised Gaussian-type functions: Rx,>(r) = +A*,
N(nA,,&)
(6)
= (2n)-1/42nxa+'[(2nx~, - 1)!!]-"21~~,~~"+l"*,
(1 4
(7)
2 1/4 22"xt,+y;I'+1'2
=-
7r
(8)
(2nxp - l)!! *
Keeping in mind prospective
use of the atomic wavefunctions in molecular
calculations ‘*, we restricted the values of nx,, to be n+ = X + 1; thus only Is, .!$I, 9d,
and
4f radial
type orbit&,
functions are used in the present expansions for s-, p-, d-, and
f-
respectively.
In 1972, Ruedenberg,
Raffenetti, and Bardo introduced the even-tempered
(ET) basis sets as a convenient and effective choice whenever large number of basis functions are needed for atomic and molecular calculations “‘.
The exponential
parameters of the ET basis sets form a geometric progression, SAP=
mp;,
p = 1,2,...,lvA.
(9)
Thus, for each symmetry, there are only two parameters to be optimiaed, ax and /3x, regardless of the length of the expansion, Nx.
Bardo and Ruedenberg also
tried imposing the restriction that ax = CYand ,6x = p, which leads to only two independent variables per atom 15. For the present compilation we modified the ET formula as either:
or:
(11) with only four independent parameters to be optimized for each atom.
We used
the term well-tempered
(WT) formula a for these generalized ET formulas.
resulting well-tempered
expansions of the atomic orbit&
The
are characterised by the
WT distribution of exponents generated by either Eq. (10) or Eq. (11) and by sharing the corresponding exponential functions e- crr2 between all orbitals, regardless
5 of their symmetries (WTFS)
X. Such basis sets are called well-tempered-formula-and-shell
constrained
basis sets.
The well-tempered
sequence of exponents
point for further optimisation
of individual
sions obtained
the individual
values,
by optimising
while discarding
set of exponential (WTS) constrained in significant
In the atomic puter program
basis sets. Retaining
calculations
of the WTFS
but still keeping the same
the shell structure of the basis sets results of molecular
we used a standard coupling
lG .
integrals
Roothaan-Hartree-Fock
coefficients
required
com-
for the calculations
Is were taken from the tabulation
configurations
starting
are called well-tempered-shell
savings in the evaluation
I’ . The vector
on the open-shell
dependence
e--5rr2 for all orbit&,
computational
a very convenient parameters
c,, in the neighborhood
the well-tempered
functions
constitutes
exponential
by MaUi and
Olive lQ. The well-tempered distribution
parameters
of cr, were optimised
the WTS bases were optimized method
of the WTFS bases which generated
via the univariate
using either the univariate
20. During the optimization
manifested
or in two
the initial
The individual method
5,“s of
or the Powell
care was taken to prevent the exponent
in either large values of the smallest
energies)
method.
cI,‘s (and inferior valence
too close to one another
drift orbital
(and causing
linear
dependency). The accuracy
of the present basis sets may be judged from data in Table 1,
where for each prepared basis set the corresponding for both WTFSFock values where 9.24-28
and WTS-constrained
21-23.
Preliminary
For use in molecular tracted.
The general contraction
bases and compared
results
calculations
of the present
scheme of Raffenetti
may be used with the present primitive tractions
containing
contraction)
31-32.
functions.
deterioration
which may be used together
should be conand Taylor 3o In our own work
neon, we used segmented
con-
of the total energy upon
Furth ermore, we also studied the structure
basis sets for hydrogen sets 33.
(with negligible
through
else-
2Q may be readily employed.
scheme of Ah&f
Gaussian-type
atoms from lithium
with shell structure
with the Hartree-
work were reported
the WTS basis sets usually
Also, the novel atomic natural orbital contraction on systems
atomic total energies are given
of large contracted
with the accurate
WTS basis
EXPLANATION
The results
OF TABLES
are presented
in the order of increasing
easy reference the table numbers results
contain
atomic
numbers
the atomic numbers.
for neon are given in Table 10-01.
and for
For example,
Often more than one expansion
the was
prepared for a given atom: in such cases the table running index, which follows the atomic number, was changed accordingly. palladium
presented
For example,
there are two basis sets for
in Tables 4f5-01 and 46-02.
Layout of the tables closely follows that of the recent compilation
of the Slater-
type basis sets la: In the table heading,
the atomic
state for which the calculations
symbol
is followed
by the LS symbol
were done together with shorthand
notation
basis set. From the printed number of closed shells and the open-shell numbers the electronic
configuration
of the for the
occupation
may be derived: for Pd 3D from Table 46-02
it is: . ..4s25s1 The values of the vector coupling
. ..4pG . ..3d’“4d9. coefficients
of Malli and Olive are printed next
together with their usual labels lg . All the energy values are in the Hartree atomic units.
The virial ratio, calculated
as potential
energy/kinetic
Next, the orbital energies are followed by the expansion
energy, is also given.
coefficients
for each atomic
orbital. As only Is, 2p, 3d, and 4f radial functions orbitals in s, p, d, and f symmetries,
respectively,
were used in expanding the radial function
atomic
labels are not
printed. All the values of the exponential the atomic orbit&
parameters
of the s symmetry.
qp are numbered
For other symmetries,
values of these $r which are used in that symmetry; refers to the exponents
in the original
index.
with
the exponential
parameters
still
with the s symmetry.
are presented across a page (see the
second part of Table 46-02), the second symmetry coefficients,
however, the numbering
pool of &, displayed
Finally, if the atomic orbitals for two symmetries
and printed with we print only the
block contains only the expansion
identified
only by the appropriate
ACKNOWLEDGMENTS All the calculations were performed using the FPS164 and the Amdahl 5860 processors hosted at the Department of Computing Services at the University of Alberta. We are grateful for the generous allotment of computer time which made the present work possible. This research was supported in part by a grant from Natural Science and Engineering Research Council of Canada.
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Reidel, Dordrecht, 1983.
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and Computational
2 C. E\ Dykstra (ed.), Ad uanced Theories Electionic
Structure
oj Molecules,
Approaches
to the
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Resour.
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1980; Chem.
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1980;
d) J. A. Pople, J. S. Binkley, R. A. Whiteside, R. Krishnan, R. Seeger, D. J. Defiees,
H. B. Schlegel, S. Topiol, and L. R. Kahn, Gaussian 80, QCPE
13 , 406 (1981). l2 C. C. J. Roothaan and P. S. Bagus, p. Physics,
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B. Alder, S. Fernbach, and M. Rotenberg (eds.), vol. 2, Academic,
New York (1963). l3 S. Huzinaga, J. Chem. Phys., l4 K. O-ohata,
42 , 1293 (1965).
H. Taketa, and S. Huzinaga, J. Phys.
(1966). l5 R. D. Bardo and K. Ruedenberg, J. Chem. Phys., lG J. A. Pople and W. J. Hehre, J. Comput. Phys.,
Sot.
Japan,
59 , 5956 (1973). 27 , 161 (1978).
21 , 2306
I7 S. Huzinaga,
M. Klobukowski,
and Y. Sakai, Comput.
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$0 ,
Commun.,
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D. McLean
and R. S. McLean,
At.
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Tables,
(1981). ‘e G. L. Malli Laboratory
and
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z” M. J. D. Powell, Comput. 21 P. J. Hay, J. Chem. 22 R. L. Martin
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The Hattree-Fock
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and M. Klobukowski,
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Chemistry,
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to be published. to be published.
10 TABLE 1. Atomic total energies.
Z 3 4
Atom
Conf.
State
Basis set
-%
Li
S1
2S
(14/14)
7.432717303
Be
2
1s
14.57300283 24.52902575
7.432721641
Ai!
7.4327269
0.005
14.57301049
14.573023
0.013
24.52903310
24.529061
0.028
5
B
P’
2P
(14/14) (14,10/15)
6
C
P2
3P
(14,10/15)
37.68856145
37.68857230
37.688619
0.047
54.40084488
54.40086034
54.400934
0.074
7
N
P3
4s
(14,10/15)
a
0
P4
(14,10/15)
74.80926874
74.80928842
74.809398
0.110
(14,10/15)
99.40916751
99.40920336
99.409349
0.146
(14,10/15)
128.5468471
128.5469014
128.54710
0.199
(17,10/17)
161.8586338
161.8586862
161.85891
0.224
9
F
P”
10
Ne
PG
11
Na
Sl
12
Mg
s2
13
Al
P1
14
Si
P2
15
P
P3
16
S
P4
17
Cl
P5
18
Ar
PG
19
K
S1
20
Ca
2
21
SC
d’
22
Ti
d2
23
V
d3
24
Cr
sld”
25
Mn
d5
26
Fe
dG
27
Co
d7
28
Ni
da
29
cu
S1
30
Zn
dl”
3P 2P ‘S ?3 9 2P 3P $3 3P 2P 9 ?3 23 2D 3F 4F ‘S 9 “D 4F 3F 2S k3
30
Zn
d”
lS
(17,10/17)
199.6143134
199.6143907
199.61463
0.239
(17,13/18)
241.8763746
241.8764186
241.87671
0.291
(17,13/18)
288.8540080
288.8540529
288.85436
0.307
(17,13/18)
340.7183913
340.7184489
340.71878
0.331
(17,13/18)
397.5044583
397.5045234
397.50490
0.377
(17,13/18)
459.4815794
459.4816507
459.48207
0.419
(17,13/18)
526.8169581
526.8170348
526.81751
0.475
(20,13/20)
599.1642351
599.1644008
599.16479
0.389
(20,13/20)
676.7575788
676.7577861
676.75818
0.394
(20,13,10/20)
759.7349782
759.7352466
759.73572
0.473
(20,13,10/20)
848.4052003
848.4054860
848.40600
0.514
(20,13,10/20)
942.8834598
942.8837691
942.88433
0.561
(20,13,10/20)
1043.355084
1043.355495
1043.3566
1.105
(20,13,10/20)
1149.865177
1149.865539
1149.8662
0.661
(20,13,10/20)
1262.442428
1262.442814
1262.4437
0.886
(20,13,10/20)
1381.413149
1381.413613
1381.4146
0.987
(20,13,10/20)
1506.869324
1506.869836
1506.8709
1.064
(20,13,10/20)
1638.961440
1638.962078
1638.9642
2.122
(20,12,11/20)
1777.845525
(20,13,10/20)
1777.846129
1777.846730
1777.8481
1.370
11 TABLE 1. Atomic total energies (continued).
-ev,,s
z
Atom
Cod
State
Basis set
31
Ga
P'
2P
(20,14,9/20)
1923.255491
1923.256402
1923.2610
4.598
(20,14,9/20)
2075.354618
2075.355358
2075.3597
4.342
(20,14,9/20)
2234.233786
2234.234456
2234.2386
4.144
-$v,s
-%
Ai!
32
Ge
P2
sP
33
As
P3
4s
34
Se
P4
3P
(20,14,9/20)
2399.862500
2399.863277
2399.8676
4.323
35
Br
P5
2P
(20,14,9/20) (20,14,9/20)
2572.436095
2572.436885
2572.4413
4.415
2752.0550
4.359
36
Kr
PG
1s
2752.047151
2752.048526
36
Kr
PG
‘S
(20,14,9/20)
2752.049643
2752.050641
37
Rb
(22,14,9/22)
2938.352544
2938.353576
2938.3574
3.824
Sr
6-1 s2
2s
38
IS
(22,14,9/22)
3131.541120
3131.542108
3131.5457
3.592
3331.6842
1.154
3539.0108
2.694
3753.5988
2.535
3975.5506
2.472
4204.7887
1.044
4441.5410
3.219
39
Y
d'
2D
(22,14,12/22)
3331.679099
3331.680284
39
Y
d'
2D
(23,16,13/23)
3331.682264
3331.683046
40
Zr
s1d3
6F
(22,14,12/22)
3539.003173
3539.004602
40
Zr
s1d3
“F
(23,16,13/23)
3539.007160
3539.008106
41
Nb
s1d4
eD
(22,14,12/22)
3753.591441
3753.592883
41
Nb
s'd4
eD
(23,16,13/23)
3753.595338
3753.596265
42
MO
sld"
?S
(22,14,12/22)
3975.543308
3975.544588
42
MO
s'd5
7S
(23,16,13/23)
3975.547139
3975.548128
43
Tc
d5
(22,14,12/22)
4204.783481
4204.784536
43
Tc
d5
9 53
(23,16,13/23)
4204.786763
4204.787656
44
Ru
s1d7
sF
(22,14,12/22)
4441.532792
4441.534381
44
Ru
s'd7
5F
(23,16,13/23)
4441.536869
4441.537781
45
Rh
slds
4F
(22,14,12/22)
4685.874735
4685.876296
45
Rh
s1d8
4F
(23,16,13/23)
4685.878973
4685.879850
4685.8833
3.450
46
Pd
d10
1s
(20,15,13/20)
4937.915179
4937.917349
4937.9229
5.551
46
Pd
s'd"
4937.890611
4937.891608
4937.8953
3.692
Pd
s'd"
(23,16,13/23)
4937.890611
47
Ag
Sl
(22,14,12/22)
5197.691093
5197.692806
47
Sl
(23,16,13/23)
5197.695492
5197.696537
5197.7001
3.563
48
Ag Gd
d'O
(22,14,12/22)
5465.126498
5465.127915
48
c!d
dLo
3D 3D 3 2S ‘S lS
(23,16,13/23)
46
(23,16,13/23)
5465.130491
5465.131405
5465.1331
1.695
12 TABLE 1. Atomic
2
Atom
Conf.
total energies (continued).
State
Basis set
-E&s
-E&s
-Et,
49
In
P1
2P
(21,17,12/22)
5740.159597 5740.161442
49
In
P’
2P
(22,16,12/22)
5740.157893
49
In
P”
2P
(23,18,12/24)
5740.164090 5740.165351
49
In
P’
2P
(23,19,13/24)
5740.166550 5740.167335 5740.1691
50
Sn
P2
sP
(21,17,12/22)
6022.921724 6022.924581
50
Sn
P2
3P
(23,18,12/24)
6022.927009 6022.928061
50
Sn
P2
3P
(23,19,13/24)
6022.929266 6022.930011 6022.9317
51
Sb
P3
4s
(21,17,12/22)
6313.475988 6313.478526
51
Sb
P3
4s
(23,18,12/24)
6313.480877 6313.481942
51
Sb
P3
4s
(23,19,13/24)
6313.482983 6313.483647 6313.4853
52
Te
P4
sP
(21,17,12/22)
6611.775186 6611.777507
52
Te
P4
sP
(23,18,12/24)
6611.779785 6611.780862
52
Te
P4
3P
(23,18,13/24)
6611.780237
(23,19,13/24)
6611.781767 6611.782405 6611.7840
(21,17,12/22)
6917.972321 6917.974496
52
Te
P4
3P
53
I
Pb
2P
53
I
P6
2P
(23,18,12/24)
6917.976731 6917.977638
53
I
P5
2P
(23,18,13/24)
6917.977159 6917.978052
53
I
P5
2P
(23,19,13/24)
6917.978624 6917.979183 6917.9809
53
I-
PG
1s
(21,17,12/22)
6918.066114 6918.069666
54
Xe
PG
1s
(21,17,12/22)
7232.129972 7232.132034
54
Xe
PG
1s
(23,18,12/24)
7232.134138 7232.135320
54
Xe
PG
‘S
(23,18,13/24)
7232.134683 7232.135654
54
Xe
PG
IS
(23,19,13/24)
7232.136084 7232.136718 7232.1384
A,#
1.765
1.689
1.653
1.595
1.717
1.682
54
Xe
PG
1s
(24,18,12/24)
7232.134356
55
cs
s1
3
(24,17,12/24)
7553.927053 7553.930146 7553.9336
56
Ba
2
1s
(24,17,12/24)
7883.537737 7883.540002 7883.5438
3.798
57
La
2F
(24,17,12,10/24) 8221.056258 8221.059233 8221.0638
4.567
58
Ce
f’ f2 f3 f4
3H
(24,17,12,10/24) 8566.911560 8566.913757 8566.9196
5.843
59
Pr
60
Nd
3.454
41
(24,17,12,10/24) 8921.172642 8921.175225 8921.1810
5.775
51
(24,17,12,10/24) 9283.874084 9283.876525 9283.8829
6.375
13 TABLE 1. Atomic total energies (continued).
-@v,,
Z
Atom
Conf.
State
61
Pm
GH
(24,17,12,10/24)
9655.089585 9655.092344 9655.0990
6.656
62
Sm
7F
(24,17,12,10/24)
10034.94268 10034.94542 10034.953
7.580
8s
(24,17,12,10/24)
10423.53272 10423.53557 19423.543
7.430
Basis set
-E&S
-E;,
Ag
69
Tm
70
Yb
f” fG f’ f8 f” f 10 11 f 12 f 13 f 14 f
‘S
(24,17,12,10/24)
13391.44065 13391.44424 13391.456 11.760
71
Lu
d’
2D
(24,17,15,10/24)
13851.79298 13851.79750 13851.808 10.500
72
Hf
dz
3F
(24,17,15,10/24)
14321.23555 14321.23990 14321.250 10.100
73
Ta
d3
4F
(24,17,15,10/24)
14799.79882 14799.80324 14799.813
9.760
74
w
d4
“D
(24,17,15,10/24)
15287.53292 15287.53641 15287.546
9.590
75
Re
d5
es
(24,17,15,10/24)
15784.52006 15784.52457 15784.533
8.430
76
OS
dG
5D
(24,17,15,10/24)
16290.63527 16290.63878 16290.649 10.220
77
k
d7
4F
(24,17,15,10/24)
16806.09973 16806.10404 16806.113
8.960
78
Pt
d8
3F
(24,17,15,10/24)
17330.93596 17330.94028 17330.949
8.720
78
Pt
sld”
3D
(24,17,15,10/24)
17331.05428 17331.05922
63
Eu
64
Gd
65
Tb
66
Dy
67
Ho
68
Er
7F
(24,17,12,10/24)
10820.60623 10820.60921 10820.617
7.790
GH
(24,17,12,10/24)
11226.55658 11226.55992 11226.568
8.080
“I
(24,17,12,10/24)
11641.44013 11641.44324 11641.453
9.760
41
(24,17,12,10/24)
12065.27663 12065.28014 12065.290
9.860
3H
(24,17,12,10/24)
12498.13887 12498.14219 12498.153 10.810
2F
(24,17,12,10/24)
12940.15976 12940.16263 12940.174 11.370
79
Au
P
2D
(24,17,15,10/24)
17865.19786 17865.20228 17865.212
79
Au
2s
(24,17,15,10/24)
17865.38447 17865.38979
80
Hg
51 d”’
1s
(24,17,15,10/24)
18408.97720 18408.98141 18408.991
9.720 9.590
s The energies are given in Hartree atomic units. The abbreviations denote: WTFS = Well-Tempered WTS = Well-Tempered
Formula and Shell constraints; Shell constraints;
HF = Hartree-Fock. #An=E
was - En*, in millihartrees.
The HF results for Cr and Cu were taken from P. J. Hay, J. Chem. Phys., 66 ,4377 (1977) and the results for Zr, Nb, MO, Ru, Rh, Pd,and Ag were reported by R. L. Martin and P. J. Hay, J. Chem. Phys.,
75 , 4539 (1981).
The remaining HF results were published by C. fioese Fischer in The Hurtree-Fock Method For Atoms, Wiley, New York, 1977.
14 TABLE 3-01.
Li
Nuclear charge No. of electrons
Coupling
2S
( 14s; 14 5 )
Symmetry Number of Number of Open-shell
3 3
species basis functions closed shells occupation
S 14 1 1
coefficients
K,$* = -l.oooooooO
Total energy -7.432721641
Orbital Energy
Potential
-14.86543820
1s -2.47774
22419.736 .0000254 3411.9206 BOO1923 791.56798 .0009801 53 230.19930 .0039390 54 .0136451 SE, 77.244972 .0421887 SG 28.215353 .1110242 57 10.945320 .2319575 ss 4.4555099 .3485559 cg 1.8912349 .84168088 .3073581 510 .38245884 .1006088 .10712717 .0026490 512 JIM948946 -.0002961 513 .02209723 mO3143 Cl4 51 52
energy
2s -0.19632 -.OOOOO40 -.0000301 -.0001531 -.0006177 -.0021437 -.0067310 -.0181265 -.0403292 -.0691107 -.0979534 -.0909976 .2377043 .5998860 .2787527
Kinetic energy 7.432716590
Virial theorem -2.OOOOOO68
15 TABLE 4-01. Be
Nuclear charge No. of electrons
Total energy
-14.57301049
Orbital Energy (1 52 53 54 $5 SG $7 $8 SE, $10 01 512 513 514
‘S
( 14s;14 < )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
4 4
Potential energy
-29.14600740
IS
2s
-4.73266
-0.30927
39869.444 .0000266 5843.7849 .0002089 1353.8748 .0010578 390.76208 .0043528 128.91355 .0153687 46.835765 .0470769 18.238445 A224721 7.4653007 .2524432 3.1885072 .3656965 1.4242168 .2811426 65378289 XI672305 .23546536 .0009830 xl9607739 -BOO0556 .03997916 .OQOOOa4
-.OOOOO49 -.0000381 -a001925 -BOO7978 -.0028166 -AI088293 -.0235610 -.0531175 -Al914656 -.1255247 -.0417490 .3097410 .5757252 .2456532
Kinetic energy
14.57299690
S
14 2 0
Virial theorem
-2.OOOOOO93
16
TABLE 5-01.
B
( 14s, lop; 15 5 )
2P
Nuclear charge No. of electrons
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
5
5
s
P
14
10
2 0
0 1
Coupling coefficients K;,“’ = -1.66666667
Total energy -24.52903310
Orbital
K;”
= 0.13333333
Potential
Kinetic energy
energy
-49.05806430
1s
Virial theorem
24.52903120
-2.OOOOOO08
28
2P -0.30984
Energy
-7.69531
-0.49469
69933.491
.0000222
-.0000045
11089.381 2401.2231
BOO1683 BOO9791
-.0000340
640.11074
.0043940
204.71594 75.816310
.0153158 XI447702
-BOO8914 -.0031163 -.0093053
S-G
.0005331
30.241831 12.520195
.1156242 .2468716
-.0247719 -.0577485
s-7 58
.0013726 .0067069
5.2596967 2.2352668 .91615939
.3833943 .2941597 .0515243
-.1091313
59
.0195239
-. 1456752 -a062641
ZIO
.0641951 .1705541
511
.38940981
-.0016892
.3539869
512
.16288291 .06825047 .02720927
a009739 -.0001332
.5403513 .2299438
513
.3201067 .4027872
514
.2283459
515
.0219053
17 TABLE 6-01.
C
3P
Nuclear charge No. of electrons
( 14s, lop; 15 5 ) Symmetry Number of Number of Open-shell
6 6
species basis functions closed shells occupation
s 14 2 0
P 10 0 2
Coupling coefficients K;;” = -0.66666667
Total energy -37.68857230
K”’2
= -0.06666667
Kinetic energy
Potential energy
37.68856880
-75.37714110
Orbital
1s
2s
Energy
-11.32549
-0.70562
107248.11 17276.407 3779.8010 1090.7633 315.15754 114.98112 45.408915 18.705757 7.8380371 3.3261120 1.3699729 .57908665 .24205984 .10107827 JIM047377
.0000206 9001525 9008846 .0040526 .0144954 .0432641 .1133846 .2457176 .3857674 .2955063 .0521929 -.0007433 XI009521 -.0000643
-.OOOOO44 -.0000325 -.0001885 -JO08672 -.0031135 -9094850 -.0256936 -.0609183 -.1171909 -.1511597 .0107168 .3754739 .5251016 .2167354
Virial theorem -2.ooooooo9
2P -0.43332
SG 57 $8 fs (10
9005732 .0015608 9075749 .0232298 .0758116
511
.1939074
512 s-13 514 515
.3375480 .3839882 .2007111 .0189519
18 TABLE 7-01. N
Nuclear charge No. of electrons
Coupling
( 14s, lop;15 ( )
4S
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
7 7
s
P
14 2
10 0 3
0
coefficients
K"" 0 = -0.33333333 K”” 2 = -0.13333333
Total energy
-54.40086034
Orbital Energy 51 s2 53 54 ss zo 57 58 59 S-10 511 512 513 514 S1t
168738.77 25391.428 5642.9789 1486.2202 459.83176 164.60066 64.118667 26.219014 10.943127 4.6320492 1.9109974 .80546771 .33620454 .13996031 .05645111
Potential
energy
Kinetic energy
-108.8017010
1s
54.40084100
2s
-15.62903
-0.94531
.0000181 BOO1398 BOO7892 .0037067 .0136633 .0418837 .1115757 .2449376 .3878645 .2969375 .0527669 -.0000765 A009432 -.0000175
-.OOOOO40 -.0000308 -a001739 -.0008201 -.0030357 -XI094895 -.0261813 -XI629482 -.1226873 -.I542938 .0221686 .3873164 .5145475 .2103316
Virial theorem
-2.OOOOOO35
2P -0.56756
SG 57
0s 59 $10 Sll Cl2 513 Cl4 SlS
BOO5821 .0016767 .0081216 .0258056 .0838797 .2083785 .3453969 .3707288 .1864936 .0182828
19
TABLE 8-01.
0
Nuclear charge No. of electrons
Coupling
( 14s, 10~; 15 < )
3P
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
8 8
Total energy -74.60928842
K’”2
Potential
energy
Kinetic energy
-149.6184930
Orbital
1s
2s
Energy
-20.66862
-1.24430
.0000179 .0001250 .0007084
$6
2116.2738 644.59271 226.37633
.0033750 .0128212 .0404203
-BOO7684 -.0029325 -XI094183
57
86.862138
.1096228
-.0264934
35.220425 14.627215
.2437582 .3897694
-.0645422 -. 1274135
6.1719131 2.5476189
-.1577060 .0302407
54 s-5
58 s9
(12
1.0715909
.2992576 .0535814 .0003276
513
44624576
BOO9479
514
.18548065
.0000280
S-15
.07715703
510 511
4
Virial theorem -2.OOOoO111
74.80920480
35589.708 8047.2010
53
0
= -0.01666667
213517.27
52
P 10 0
coefficients
Kl’l’ 0 = -0.16666667
51
s 14 2
2P -0.63187
-.OOOOO41 -.0000284 -.0001607
A01 1470 .5060154 2016544
ZG h
.ooo5660
ss
.0083580 .0273&N
59
.0017221
512
.0890252 .2145069 .33793&I
513
.3562553
$14
.1982324
(15
.0296608
(10 511
20 TABLE 4-01.
F
2P
Nuclear charge No. of electrons
( 14s lop; 15 5 )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
9 9
s 14 2 0
P 10 0 5
Coupling coefficients K;”
= -0.06666667
K;”
Total energy
Potential energy
-99.40920336
51 52 53 ss 55 SG 57 SB 59 (10 Cl1 512 513 514 $15
= 0.00533333
Kinetic energy
-198.8180100
99.40880630
Orbital
1s
2s
Energy
-26.38278
-1.57254
282885.49 45575.957 10411.930 2853.8608 891.40749 309.35864 116.43022 46.277612 19.018789 8.0184210 3.3090808 1.3780563 .57279014 .23479252 B9480882
.0000173 .0001248 .0006767 .0030255 .0115283 .0378045 .1061236 .2429732 .3907844 .3031844 .0568542 .0002435 .0011854 -6000067
-6000040 -6000289 -MI01566 -6007031 -6026864 -6089820 -.0260881 -6656317 -. 1298422 -. 1609178 .0342439 .4081485 .5036372 .1955022
Virial theorem -2.OOOOO406
2P -0.73000
SG
57 63
5e 510 511 (12 513 514 515
6005193 .0017164 .0084195 .0284737 9914569 .2200284 .3380318 .3479434 .2027091 -0320549
21 TABLE 10-01. Ne
Nuclear charge No. of electrons
1s
10 10
Total energy -128.5469014
51 $2 53 54 $5 SG 57 58 59 510 511 512 513 514 515
( 14s, lop; 15 5 )
Potential
s 14 2 0
Kinetic energy
Virial theorem
energy
-257.0935010
Orbital
1s
Energy
-32.77243
399403.71 58799.669 13373.461 3662.4853 1145.5930 395.98340 147.53326 58.056067 23.740713 10.010239 4.1542068 1.7261530 .71199647 .29033520 .11758150
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
.0000155 .0001207 a006459 AI028913 .0110122 .0366450 .1049408 .2434571 .3919503 .3031231 .0577152 .0006497 .0011742 .0000173
128.5465990
2s -.OOOOO36 -.0000284 -.0001517 -.0006815 -.0026040 -XI088265 -.0261786 -AI667420 -. 1325639 -. 1616998 .0371482 .4137520 .5022840 .1905662
-2.OOOOO236
2P -0.85038
-1.93039
SG s7 58 s-9 510 511 512 513 514 515
P 10 1 0
.0005061 .0017487 .0086145 .0297182 .0942062 .2230518 .3398154 .3443394 .1997577 .0340351
22 TABLE
11-01.
Na
Nuclear charge No. of electrons
2s
( 178,lop; 17 5 ) Symmetry species Number of basis functions Number of closed she& Open-shell occupation
11 11
s 17 2 1
P 10 1 0
Coupling coefficients K”” 0 = -l.oooooooo
Total energy -161.8586862
51 52 h 54 B SG 57 58 59 Cl0 (11 S-12 513 514 flc, SIG s-17
Potential energy
Kinetic energy
-323.7171940
161.8585080
Orbital
1s
Energy
-40.47842
-2.79700
-0.18209
.0000290 .0002092 .0012173 .0056167 .0204815 .0613051 .X38483 .3112930 .3954853 .1896615 .0115501 .0040533 -.0014837 .0011805 -.0007130 BOO3371 -.0000973
-.OOOoO71 -.0000511 -.0002979 -JO13760 -.0050803 -.0155314 -.0414666 -AI949613 -. 1654456 -.1178761 .1995563 .5257436 .3953251 a490349 -.0012099 .0001094 .0001932
.OOOOO11 .OOOOO77 .0000447 .0002070 .0007635 .0023428 .0062572 .0144970 .0255972 .0191240 -.0352118 -.0993062 -.1390348 -.1179635 .1764718 As405944 .3379710
280035.91 45427.651 10048.827 2640.8322 824.09136 295.21979 116.33986 47.879766 20.068482 8.4844850 3.5849675 1.5136293 .63999738 .25911691 .11306450 .04824075 .02092849
28
Viiial theorem -2.OOOoO110
3s
2P -1.51812
B 53 h $8 s9 $10 $11 512 s-13 514
.0002186 BOO8652 .0041141 .0159375 .0545823 .1524062 .2959452 .3709770 .2811865 .0768706
23 TABLE
12-01. Mg
Nuclear charge No. of electrons
's
Total energy
Orbital Energy
s-2 53 54 (5 SG 57 f8 s9 510 511 512 513 $14 515 SlG s-17
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
12 12
-199.6143907
S-1
( 178,1OP;17 5 )
353623.55 58574.599 13221.474 3485.5085 1076.9677 382.47496 150.06521 62.108195 26.230221 11.217286 4.7910731 2.0476249 .87695016 .35340482 .16054886 .06837322 .02988474
Kinetic energy
Potential energy
199.6134090
-399.2278000
1s
28
38
-49.03174
-3.76772
a.25304
.0000268 .0001870 .0010664 .0049803 .0184946 .0562541 .1425138 .2928265 .3955889 .2180519 .0206376 a034529 -.0010798 a009888 -.0006157 .0002821 -.0000806
-.OOOOO68 -.0000472 -XI002699 -.0012625 -a047395 -.0147210 -.0394965 -AI912396 -.1644990 -.1382481 .1586010 .5286030 .4274979 .0530236 -.0021129 .0000976 .0000568
.OOOOO13 .OOOOO91 .0000520 .0002435 .0009128 XI028476 .0076404 .0178836 .0326849 .0289500 -.0365311 -.1314454 -.2044137 -a903935 .3331185 A016664 .2463792
s
P
17 3 0
10 1 0
Virial theorem
-2.OOOOO492
24 TABLE 13-01.
A1
Nuclear charge No. of electrons
2p
( 17s, 13p; 18 ~ ) Symmetry species N u m b e r d basis functions N u m b e r of closed shells Open-shell occupation
13 13
S 17 3 0
P 13 1 1
Coupling coefficients K~'v = - 1 . 6 6 6 6 6 6 6 7
Total energy
K ~ 'p = 0.13333333
Potential energy -483.7533260
-241.8764186
~I ~2 ~3 ~4 ~s ~'6 f7 ~'s ~'9 ~ho ~II ~'12 ~'13 ~14 ~'Is ~lo ~lV ~ls
2s
Kinetic energy
Virial theorem
241.8769070
-1.99999798
Orbital
ls
Energy
-58.50085
-4.91055
-0.39337
815781.05 141341.63 33515.638 8907.9654 2631.5760 882.07022 325.61448 129.99894 53.615295 22.664959 9.6201479 4.1004707 1.7536702 .75593397 .31687618 .13373192 .05540573 .02479069
.0000114 .0000738 .0003964 .0019420 .0079014 .0271700 .0787298 .1902411 .3536953 .3654866 .1228023 .0022820 .0032612 -.0012888 .0007500 -.0003470 .0000945
-.0000029 -.0000192 -.0001030 -.0005062 -.0020645 -.0072080 -.0214893 -.0560663 -.1227080 -.1847300 -.0613580 .3432496 .5831406 .2270403 -.0005672 .0034445 -.0008487
.0000007 .0000044 .0000238 .0001170 .0004765 .0016687 .0049734 .0130919 .0289062 .0451689 .0148622 -.0951696 -.2269523 -.2186043 .2175735 .6317388 .3597686
2p
3s
~6 ~7 ~s ~9 ~1o ~11 ~12 ~13 ~14 ~15 ~10 ~lv ~lS
3p
-3.21816
-0.20988
.0003960 .0014111 .0068459 .0253555 .0839797 .2128875 .3604284 .3683531 .1569076 .0120568 .0017465 -.0003956 .0002160
-.0000708 -.0002562 -.0012271 -.0046272 -.0153705 -.0401535 -.0683009 -.0780779 -.0163415 .1874543 .4511884 .4143387 .0929679
25 TABLE
14-01. Si
3i’
Nuclear charge No. of electrons
( 17s,13~;18 g )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
14 14
s
P
17 3 0
13 1 2
Coupling coefficients
K’“’ 0 = -0.66G66667 K”]’ 2 = -0.06666667
Total energy
Potential energy
-288.8540529
Orbital Energy
-577.7077580
1s
2s
Kinetic energy
288.8537050
3s
-2.ooooO120
2P 4.25600
-68.81239 -6.15649 -0.53982
1396416.7 .0000080 -.0000021 .OOooO05 c2 183847.66 .0000696 -.0000185 .0000048 53 41829.832 .0003604 -.0000959 .0000245 c4 11180.462 -0017647 -.0004710 .0001208 SC, 3304.5448 .0071554 -.0019134 BOO4899 cc 1104.5122 .0251036 -a068116 .0017496 c7 402.96713 .0739462 -.0206152 .0052934 cg 160.44563 .1803822 -.0541451 .0140328 gg 66.249893 .3415744 -.1X%830 .0312938 (10 28.240875 .3718216 -.1860902 .0505597 511 12.110101 .1437598 -.0851840 .0233818 cl2 5.2132150 .0039938 .3117663 -.0962005 $13 2.2656200 .0040005 .5924157 -.2577927 514 AN776696 -.0017466 .2540470 -.2429365 515 .41934579 BOO9834 .0038858 .2620908 $10 .17713665 -JO04587 .0031838 .6534889 517 .07339842 BOO1235 -BOO6768 .3148607 518 .03317964
Virial theorem
3P -0.29708
81
SG 57 (8 S-9 (10 (11 512 513 514 515 SlG Cl7 (18
BOO3661 -.0000778 .0013434 -BOO2903 a065191 -SKI13892 .0242712 -.0052746 .0800942 -.0174619 .2065545 -AM65896 .3585723 -.0815774 .3711982 -a943355 .1592777 -.0102333 .0132530 .2449560 .0012418 .4903394 -.0001356 .3521196 BOO1349 .0533781
26 TABLE 15-01. P
( 178,13~; 18 5 )
*S
Symmetry species Number of basis functions Number of closed shells Open-shelI occupation
s 17 3 0
energy
Kinetic energy
Virial theorem
-681.4368400
340.7183910
15 15
Nuclear charge No. of electrons
P 13 1 3
Coupling coefficients = -0.33333333
Kr’
Total energy
K,yp = -0.13333333
Potential
-340.7184489
Orbit al Energy Sl
cz 53
c4 (5
co $7 (8 cg $10 $11 cl2 cl3 g14 515 SlG 517 518
IS -79.96961
28 -7.51103
3s -0.69639
1541143.3 .OOOOO82-.oOOOO22 .OOOOOO6 216297.26 .0000658 -.0000179 .OOOoO49 50726.598 .0003330 -.oooo904 .0000248 13702.523 .0016213 -.0004413 .0001214 4041.0701 -.0018254 .0005011 1336.6834 .0237462 -a065661 .0018089 qe .0707560 -.0201007 484.96968 a055347 57 192.20663 .1737424 -.0530012 .0147392 se 79.716088 .3314813 -.1175149 .0329607 (9 34.156040 .3760398 -.1873924 .0546978 510 14.774935 .1583182 -.1015056 .0301246 (11 a069497 6.4190142 .2879060 -a953464 512 2.8162346 MI23050 -.2844391 $13 a037990 1.2480320 -.0016643 .2713657 -.2599590 514 .53336844 BOO9481 .0054661 2941113 (16 .22783598 -BOO4523 .0038615 6466168 516 AI9625452 .0001202 -.0007318 3067568 517 .04275987 518
-2.OOOOOOl7
2P -5.40038
3P -0.39166
BOO3474 -.0000821 .0013109 -BOO3149 AI063284 -.0015013 .0235917 -.0057057 .0778681 -.0189262 .2021826 -.0509303 .3577144 -.0913832 .3753066 -.X%3999 .1586081 -xl022957 .0121850 .2841153 .0014413 .4943461 -.OOO4OO6 .3151540 .0001681 .0421142
27 TABLE W-01.
S
Nuclear charge No. of electrons
3P
( 17s, 13~; 18 $ ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
16 16
s 17 3 0
P 13 1 4
Coupling coefficients KI’I’ 0 = -0.16666667
Total energy
Kkw = -0.01666667
Potential energy -795.0088500
-397.5045234
397.5043260
Orbital
IS
2s
3s
Energy
-92.00433
-9.00421
-0.87948
1845584.8 c2 254418.30 (3 60064.104 g4 16351.452 Q, 4824.3334 +, 1587.3948 57 572.78683 cs 226.07466 cg 93.872985 510 40.350471 (11 17.553704 cl2 7.6702835 513 3.3917525 cl4 1.5084935 215 XX569832 SlG .27986689 $17 .11945102 518 .05340888 51
Kinetic energy
Virial theorem -2.OOOOOO50
2P -6.68241
.OOOOO78-.OOOOO22 .OOOOOO6 .0000633 -.0000175 .OMOO51 .0003150 -aOOO870 .0000252 a015243 -.0004220 .0001226 .0063350 -.0017580 .0005100 .0227007 -XI063811 .0018576 .OOO3338 SC XI683577 -.0197357 a05743 1 .0012885 $7 .1690225 -.0523189 .0153779 a062130 (8 .3247604 -.1164816 .0345477 .0232701 s9 .3782711 -.1887904 .0583013 .0767510 510 .1689119 -.1xX386 a356049 .2005692 $11 .0092834 .2732257 -XI960803 .3586953 Cl2 .0036750 .6100597 -.3088048 .3770562 513 -.0016423 .2806411 -2731207 .1555555 514 .0009320 .0060185 .3316505 .0108331 515 -.0004480 a045421 .6457672 .0022376 216 .0001179 -.0007820 .2871948 -.0003928 $17 .0002791 518
3P -0.43731
-.0000846 -MO3312 -.0015811 -.0060301 -.0200362 -.0542883 -XI990732 -.1149606 .0113936 .3102394 .4744339 a99355 .0520250
28 TABLE 17-01.
Cl
2P
( 179, 13~; 18 5 ) Symmetry species Number of basis functions
Nuclear charge No. of electrons
s 17 3 0
Number of closed shells Open-shell occupation
17 17
P 13 1 5
Coupling coefficients K”’ 0
= -0.o6666667
Kg”
Total energy
Potential energy
-459.4816507
= 0.00533333
-918.9632360
Kinetic energy 459.4815850
Orbital
1s
2s
3s
Energy
-104.88428
-10.60738
-1.07285
cl 52
2094719.8 293983.24 53 70041.729 54 19192.759 $5 5666.0058 cc 1855.0801 c7 666.50742 5s 262.14559 se 108.96325 cl0 46.952409 cl1 20.521156 cl2 9.0118646 513 4.0074007 cl4 1.7837914 515 .78532888 SlG .33678371 517
.14542613
518
66444825
6000077 6090611 9003012 9014482 9060610 .0218929 6664737 .1653087 .3193197 -3796943 .1773500 .0115074 9034736 -6015718 9008914 -.0004376 6001136
-.OOOOO22 .OOOOOo7 -.0000171 .OOOOO52 -6000844 9000255 -6004068 .0001232 -.0017069 6005161 -6062418 .0018940 -.0194635 JO59029 -.0518256 .0158826 -.1157715 .0357995 -. 1900053 6612473 6401839 -. 1214777 .2618405 -6962064 .6173940 -.3304033 .2868138 -.2803916 6059675 .3603936 XI053163 .6391006 -6008649 .2775449
Virial theorem -2.OOOOOO14
2P -8.07211
3P -0.50632
cG
-.0000869
(7
-.OfHl3453 -6016530 -9063142 -.0210407 -.0572228 -. 1059999 -. 1220073 .0240357 .3308053 .4629140 .2853257 .0531817
9003238 9012723 (s 6061343 $9 .0230504 .0760444 (10 .1995116 Sll .3599461 (12 .3786534 513 .1521670 514 .0095133 516 .0029505 516 -9003831 517 6003712 518
29 TABLE 18-01.
Ar
Nuclear charge No. of electrons
Total energy
‘S
( 17s, 13~; 18 c )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
18 18
Potential energy
-526.8170348
526.8171240
1s
28
3s
2P
-118.61018
-12.32203
-1.27729
-9.57133
517
.17365235
518
.07639715
.OOOOO78 -.OOOoO22 .OoOOOO7 .OOOOO53 -6000169 JO02898 -6000823 .0000257 AI013854 -6003941 6001233 6005 193 -.0016630 6058299 .02 12086 -.0061213 .0019189 66493 16 -.0192466 6060292 .1622798 -.0514456 .0162927 .3150107 -.11533’?2 .0368500 .3808333 -.1912313 .0637698 .1839514 -.I284824 9440256 .0135738 .2531618 -6962778 .6238063 -.3494600 .0032055 .2908502 -.2838630 -6014555 6008217 .3829609 6057823 -6004151 .6317272 .0060341 6001058 .2715338 -.0009427
cc (7 Q (g 510
cl1 (12 513
cl4 cl5 cl6 517 (18
P 13 2 0
theorem
-1.99999983
Energy
$16
515
V&l
Orbital 2298635.2 333217.25 80595.262 22243.017 6574.7021 2143.7703 767.02460 300.61090 125.02003 53.942536 23.664639 10.436855 4.6624387 2.0756112 .92302104 .39812135
cl c2 c3 c4 a cc, c7 (8 cg cl0 gll cl2 cl3 g14
-1053.634160
Kinetic energy
s 17 3 0
BOO3154 .0012607 AI060778 .0229286 .0757238 .1991264 .3616468 .3799323 .1486392 .0025249 -.0009817 .0003248
3P -0.59093
-.0000878 -JO03543 -.0017006 -6065106 -.0217775 -.0593476 -.1113364 -.1267570 .0361420 .3472656 .4551221 .2721827 .0510929
30 TABLE 19-01.
K
2S
Nuclear charge No. of electrons
( 2Os, 13~; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shelf occupation
19 19
s 20 3 1
P 13 2 0
Coupling coefficients
K;” = -l.oooooooO
Total energy -599.1644008
51
52 23 54 ss SG 57 5% 59 510 (11 512 513 514 hb
Potential energy -1198.328750
Kinetic energy
Vi&l
599.1643510
theorem
-2.ooooooo8
Orbit al
1s
2s
3s
4s
Energy
-133.53292
-14.48989
-1.74874
-0.14746
1578879.6 241022.84 51321.739 13643.610 4190.8337 1456.4646 566.34983 237.81338 103.10628 45.801937 20.391212 9.1419888 4.1661883 1.8276973 .81977750 .36129846 .15037971 .07890560 .03220899 .01488949
.0000135 9001079 9006287 9028770 .0111086 .0356526 9941371 2094365 .3534608 .3329111 .1070499 .0023162 9024624 -.0011963 6006969 -6004711 .0003238 -9002053 9000759 -.0000224
-.OOoOO39 -.0000310 -.0001807 -JO08289 -.0032190 -.0105160 -.0288723 -.0701912 -.1432605 -. 1959506 -.0425743 .4132091 .5876278 .1550747 -.0042189 .0956301 -6028578 9017969 -.0006565 9001909
9000013 .0000102 .0000595 II002736 .0010602 9034812 9095533 .0235764 .0487278 .0704389 .0147209 -.1813340 -.4269528 -XI997547 6016006 .5610073 .0901709 -9092514 9026479 -9004257
-.OOOOOO2 -.OOOOO20 -.0000115 -.0000528 -.0002046 -.0006728 -XI018440 -.0045652 -JO94281 -.0137549 -JO27878 .0359734 .0904616 .0177539 -. 1470099 -.2066275 -.2136513 .2037578 .7089293 -3148402
31 N-01. K
TABLE
s-5 SG 57 58 s9 ho (11 512 513 514 Cl5 Cl6 $17
2S
( 20s, 13~; 20 s’ )
(continued)
Orbital
2P
Energy
-11.51922
-0.95438
.0001218 BOO5369 .0025472 .0101198 .0356417 .1082946 .2543579 .3926425 .3178788 .0793443 -.0004081 XI016496 -.0004055
-.0000370 -.0001645 -BOO7756 -.0031201 -.0110451 -.0345707 -.0835052 -.1371652 -. 1048880 .1646562 .4507701 .4251581 .1252403
4190.8337 1456.4646 566.34983 237.81338 103.10628 45.801937 20.391212 9.1419888 4.1661883 1.8276973 .81977750 .36129846 .15037971
3P
32 TABLE 2041.
Ca
ls
( 2Os, 13p; 20 5 ) Symmetry species Number of basis functions
Nuclear charge No. of electrons
Total energy -676.7577861
$1 52 53 54 25 SC h 58 $9 510 511 512 513 514 SlS SlG 517 518 $19 520
s 20 4 0
Number of clad shells Open-shell occupation
20 20
Potential
energy
-1353.515430
Kinetic energy
P 13 2 0
Virial theorem
676.7576420
-2.OOOoOO22
Orbital
1s
2s
3s
4s
Energy
-149.36361
-16.82269
-2.24534
a.19551
1899705.6 290070.80 62419.161 16564.571 5065.4494 1752.8946 678.93141 285.52379 124.69050 55.634645 25.004055 11.271377 5.1403414 2.2789850 1.0352653 .46181891 .19141066 .10006497 II4207151 .01934280
.0000122 .oooo967 .0005589 a025792 .0100328 .0324916 .0867751 .1941393 .3383007 .3474716 .1312096 .0058160 AM24433 -.0012048 .0007172 -JO04879 BOO3297 -BOO2127 .0000806 -.0000230
-.OOOOO35 -.0000281 -.0001623 -a007506 -.0029368 -.0096624 -.0267911 -.0650270 -.1352028 -.1968419 -.0784518 .3590460 .6146369 .1966548 -I3034259 JO68674 -.0036082 JO23130 -BOO8672 .0002471
.OOOOO12 .OOOoO97 .0000559 a002592 .0010122 Al033469 .0092747 .0228449 .0480454 .0737886 .0297214 -.1617384 -A443120 -.1712041 .5983421 6058624 .0861841 -.0081612 XI016766 -BOO3628
-.OOoOOO3 -.oooob23 -.OOoO133 -.0000619 -BOO2415 -.0008001 -.0022130 -JO54742 -.0114916 -.0178539 -.0070472 .0396152 .1175871 AI421764 -. 1839196 -.3127285 -.1898251 .4014740 .6699923 .2040462
33 TABLE 20-01. Ca
a 63 57 58 SQ 510 $11 $12 513 514 Cl5 $16 517
‘S
( 2Oa, 13~; 20 5 )
(continued)
Orbital
2P
3P
Energy
-13.62922
-1.34067
5065.4494 1752.8946 678.93141 285.52379 124.69050 55.634645 25.004055 11.271377 5.1403414 2.2789850 1.0352653 .46181891 .19141066
.0001075 .0004751 JO22948 .0089890 .0319240 .0978498 .2360443 .3860928 .3388241 HI52969 .0007119 .0017241 -JO04447
-.0000349 -.0001555 -.0007470 -.0029604 -.0105691 -.0333386 -.0828294 -. 1438503 -. 1236108 .1469506 .4663783 .4359195 .1090610
34 TABLE 21-01.
SC
Nuclear charge No. of electrons
2D
( 209, 13p, 1Od; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
21 21
S 20 4 0
P 13 2 0
D 10 0 1
Coupling coefficients Kt’
= -1.8O9OOOOO
K,dd=
Total energy
Potential energy
-759.7352466
51 52 53 s4 SE, SG 57 (8 $9 Cl0 511 512 213 514 515 $16 217 S-18 $19 520
0.05714286
-1519.470310
Orbital
IS
Energy
-165.89975
2021094.7 310348.10 66860.180 17742.883 5418.8922 1869.5450 722.36719 303.32560 132.40338 59.117880 26.564282 12.003139 5.5004394 2.4328507 1.1051052 .49805552 .2o9o66o9 .07985096 94013760 .02515070
9000127 9001003 9005799 9026764 .0104447 .0339330 9905 165 .2012019 .3444455 .3408857 .1203373 XI042312 JO23042 -9011465 9006526 -9004199 9002194 -9001564 .0001279 -9000517
K4” = 0.05714286
Kinetic energy
Virial theorem
759.7350650
-2.OOOOOO24
2s
3s
-19.08054
-2.56726
-.OOOOO37 -.0000294 -6001700 -9007863 -9030873 -.0101967 -9282844 -9684669 -. 1409368 -. 1995024 -9635303 .3935944 6039246 .1691521 -9033542 .0053900 -.0020601 9014441 -.0011673 9004701
9090013 9000104 .0000598 9002773 .0010871 .0036074 .0100095 .0245852 .0513174 .0767056 .0247529 -.1872028 -.4671070 -. 1094369 .6537542 .5483805 9630912 -9046919 9028320 -.0010129
4s -0.21097 -.OclOOOO3 -9000925 -9000142 -9000659 -9092576 -9008577 -9023708 -JO58644 -.0121758 -.0185305 -JO56327 94542 14 .1247044 .0216812 -. 1984243 -.3250843 -.0581403 .5866970 .3160672 .2805160
35 TABLE 21-N. SC
a SG 57 58 SQ Cl0 (11 $12 513 514 $16 SlG 517 cl8
2D
( 2Os, 13p, 1Od; 20 < )
(continued)
Orbital
2P
3P
3d
Energy
-15.66817
-1.57449
-0.34367
5418.8922 1869.5450 722.36719 303.32560 132.40338 59.117880 26.564282 12.003139 5.5004394 2.4328507 1.1051052 .49805552 .20906609 .07985096
.0001154 .0005154 .0024880 JO97671 .0344946 .1050085 .2491206 .3936456 .3216828 .0802348 -.0002058 .0016078 -.0003706
-.0000385 -.w1745 -.0008330 -a033259 -.0117719 -.0370752 -LB04576 -.1533339 -.1134439 .1919308 .4885487 .3941801 .0864927
SQ
$10 511 f12 513 $14 (16
a005315 .0016979 .0092040 .0283184 .0862140 .198X261 2927966 .3491220 .2902365 A082059
36 TABLE 22-01.
Ti
Nuclear charge No. of electrons
3F
( 2Os, 13p, 1Od; 20 5 ) Symmetry Number of Number of Open-shell
22 22
species basis functions closed she&s occupation
S 20 4 0
P 13 2 0
D 10 0 2
Coupling coefficients Kp
= -0.8OO90000
Total energy -848.4054860
51 52 53 54 f5 SG 57 sa $9 (10 511 f12 513 514 515 S-16 517 (18 $19 520
K$’
= -0.10612245
Potential energy -1696.810870
Kiti = 0.03673469
Kinetic energy
Virial theorem
848.4053870
-2.OOOOOO11
Orbital
18
2s
3s
4s
Energy
-183.27260
-21.42284
-2.87334
-0.22074
2274324.1 348612.83 75555.326 19992.101 6108.2029 2102.7433 812.62732 340.00946 148.38271 66.413133 29.914242 13.567867 6.2536532 2.8043862 1.2663862 .56840602 .24307351 .09333959 .04756468 .02654053
9000124 .0000969 .0005608 9025906 .0101382 .0329890 .0883949 .1984919 .3408791 .3438026 .1263077 I048178 .0024303 -.0012309 .0006938 -St004496 .0002389 -9001624 .0001155 -.0000386
-.OOOOO37 -.0000286 -.0001658 -.0007675 -.0030213 -I@99923 -.0278219 -.0679806 -. 1400098 -.2009624 -.0717011 .3845702 6067251 .1778830 -.0012348 .0049519 -.0018609 .0012565 -.0008835 JO02941
.OOOOO13 9000102 9000592 MI02747 .0010797 9035870 .0099938 .0247690 .0517659 .0784068 .0286991 -.1865946 -.4734748 -.1173311 .6535539 .5515673 .0644629 -.0023411 JO09639 -9002175
-.OOOOOo3 -.OOOOO24 -9000137 -.OOoo639 -.0002505 -.0008348 -.0023177 -XI057823 -.0120287 -.0185326 -JO64743 II444039 .1236002 .0238735 -. 1962712 -.3119639 -XI655488 .5075914 .3962825 .2794582
37 TABLE 22-01. Ti
3F
( 208, 13p, 10d; 20 g )
(continued)
Orbital
2P
3P
3d
Energy
-17.79112
-1.79503
-0.44061
6108.2029 2102.7433 812.62732 340.00946 148.38271 66.413133 29.914242 13.567867 6.2536532 2.8043862 1.2663862 .56840602 .24307351 a9333959
.0001124 XI005023 .0024343 a096477 .0340245 .1037785 .2475826 .3929103 .3217352 .0819389 .0008502 .0014290 -.0002902
-.0000384 -.0001733 -.0008343 -.0033511 -.0118840 -.0374167 -.0921601 -. 1564784 -.1161738 .1939108 .4959891 .3867408 .0864123
59 510 511 512 513 514 $15 516 s-17 518
.0005853 .0019179 .0101501 .0319468 .0946513 .2139908 .3157587 .3460814 .2582548 .0811592
TABLE 23-01.
V
Nuclear charge No. of electrons
*F
( 209, 13p, 1Od; 20 < ) Symmetry species Number of basis functions Number of closed shehs Open-shell occupation
23 23
S 20 4 0
P 13 2 0
D 10 0 3
Viial
theorem
Coupling coefficients K$’
= -0.46666667
Total energy -942.8837691
51 b 53 24 fG fG 57 58 59 fl0 fll 512 513 514 516 SlG $17 518 flS 520
K,dn = -0.07891156
Potential energy -1885.765980
KY
= -0.01541950
Kinetic energy 942.8822120
-260000165
Orbital
1s
2s
3s
4s
Energy
-201.50277
-23.87465
-3.18315
-0.23053
-6009037 -9800284 -6001637 -6007592 -9929975 -9099504 -.0278040 -9680132 -. 1402907 -.2024666 -.0751072 .3851784 6082484 .1776521 -9006660 9047409 -9017328 9011329 -600745 1 9002280
.0900013 9000103 9000592 6002749 6010837 .0036131 .0101047 .0250709 .0525076 .0799750 .0306314 -.1908155 -.4821156 -. 1078045 .6584129 5429180 9658124 -.0024491 .0010944 -9002518
2505317.6 385405.81 83890.258 22202.755 6773.8789 2326.8999 897.24022 375.02157 163.76467 73.390321 33.116220 15.051733 6.9530372 3.1272735 1.4128258 .63595119 .27400818 .10577921 .05376007 .02827008
.0000123 9000953 9005496 9025436 6099833 .0326111 6876933 .1971843 .3393424 .3449516 .1288286 6050926 9024358 -6012561 .0097114 -9004616 6002453 -9001611 9001074 -6000330
-.OOOOOO3 -6000023 -9009134 -9000625 -9002459 -9008222 -9022921 -6057224 -.0119365 -.0184780 -6068043 64453 19 .1229879 .0209849 -.1949471 -.2981624 -9681344 .4593701 .4348564 .2870841
39
TABLE 23-01. V
$5 SG 57 $8 s9 ho (11 512 513 (14 $15 $16 217 $18
4F
( 208, 13p, 1Od; 20 g )
(continued)
Orbital
2P
3P
3d
Energy
-20.02249
-2.01920
-0.50959
6773.8789 2326.8999 897.24022 375.02157 163.76407 73.390321 33.116220 15.051733 6.9530372 3.1272735 1.4128258 .63595119 .27400818 .10577921
.0001114 AI024363 a096655 .0341050 .1040716 .2486585 .3944174 .3193541 .0799007 .0010574 .0013980 -.ooO2465
-.0000387 -.0001757 -AI008494 -.0034156 -.0121225 -.0382086 -II943658 -.1603903 -Al48350 .2051992 .4988107 .3763106 .0841518
s9
510 $11 512 513 $14 $15 SlG 517 518
.ooo6392
.0021003 .0110720 .0350681 -1032372 .2278832 .3252723 .3384328 .2384618 .0700384
40 TABLE 24-01.
Cr
Nuclear charge No. of electrons
‘S
( 209, 13p, 1Od; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
24 24
S 20 3 1
P 13 2 0
D 10 0 5
Coupling coefficients KG” = -1.OOOOOOOO KtM = -0 20000000 + = -0:2OOOOOO0
Total energy -1043.355495
$1 52 53 54 55 SG 57 58 6-l 510 511 512 513 514 $15 516 517 518 SlS 520
KY
= -0.05714286
Potential energy -2086.708580
Kiu
= -0.05714286
Kinetic energy
Virial theorem
1043.353080
-2.00900232
Orbital
1s
2s
38
4s
Energy
-220.38632
-26.20965
-3.28513
-0.22202
-9000047 -9000372 -.0002142 -9009904 -.0039405 -.0130082 -.0362252 -.0869380 -. 1680754 -. 1997734 9437209 .5510518 .4885778 9661241 Jo39797 -9009782 .0010474 -9096243 .0006191 -9001581
9000017 .OOoO135 .0000775 .0003585 .0014284 9047229 .0132365 .0321190 9639683 .0798993 -.0184718 -.3163269 -.4563070 .2064332 .7303667 .3302488 .0206672 -9000188 -9000951 -9000740
-.OoOOO94 -.OOOOO28 -.0000X%4 -.0000758 -9003017 -X009986 -.0027981 -.0068083 -.0135843 -.0171306 9040503 .0707210 .1095089 -I%07394 -.2282493 -.2245119 .0339537 .5306988 .3654976 .2212071
2207315.2 343989.35 73843.535 19676.311 5967.6270 2046.3610 786.00220 326.04466 141.44706 63.009325 28.151565 12.728793 5.8732602 2.6171473 1.1605237 .52105108 .22621070 .08642335 .04356027 .02531546
9000158 .0001240 9007140 9032928 .0130119 9420761 .1118042 .2410835 .3719191 .2964050 9683468 .0009896 .0007505 -9002787 9000685 -9000573 9000264 -9000170 9000125 -.0000044
41 TABLE 24-01. Cr
s5 SG 57 (8 5G SlO 01 512 213 514 $15 $16 517 518
‘S
( 208, 13p, 1Od; 20 5 )
(continued)
Orbital
2P
3P
3d
Energy
-22.13988
-2.05090
-0.37357
5967.6270 2046.3610 786.00220 326.04466 141.44700 63.009325 28.151565 12.728793 5.8732602 2.6171473 1.1605237 .52105108 .22621070 .08642335
.0001634 XI007369 .003595i .0142510 a49242 1 .1436124 .3121051 .4090120 .2288326 .0317188 .0009034 .0003206 .0000577
-.0000568 -.0002604 -.0012541 -.0050771 -.0176241 -.0536400 -. 1206028 -. 1720280 -.0271573 .3512845 .4981686 .2546530 .0399111
$9
S-10 (11 $12 Cl3 514 (15 $lG 517 518
XI010342 II034772 .0170161 .0508533 .1380453 .2643649 .3229454 .2944056 .2193013 .0826341
42 TABLE 25-01.
Mn
Nuclear charge No. of electrons
Coupling KY
‘%
-1149.865539
53 54 SC, SG h 58 59 510 511 (12 513 514 SlL 510 517 518 $19 520
species basis functions closed shells occupation
S 20 4 0
P 13 2 0
D 10 0 5
coefficients
Total energy
52
Symmetry Number of Number of Open-shell
25 25
. =-02ooooooO
$1
( 2Os, 13p, 1Od; 20 5 )
Kf
= -0.05714286
Potential energy -2299.730440
Kf
= -0.05714286
Kinetic energy
Virid theorem
1149.864910
-2.OOOOOO54
Orbital
1s
2s
3s
4s
Energy
-240.53384
-29.10941
-3.81658
-0.24783
3018833.0 465587.35 101617.72 26900.584 8188.2358 2803.5781 1077.8654 449.78792 lQ6.75510 88.260236 39.824533 18.135115 8.4062596 3.7975258 1.7152141 .77500733 .3376Q466 .13088Q64 .06591817 .03184667
.OooO120 .OOOOQ26 .0005330 XI024707 .OOQ7500 .0320011 .0865553 .lQ49294 .3366754 .3476927 .1325616 AI052255 .0025001 -AI013294 .0007593 -.0004QO6 .0002602 -.0001618 .OtxMlQQ3 -.0000275
-.OOOOO36 -.0000279 -.0001608 -.0007470 -.002Q650 -.OOQ8889 -.0277884 -.0680792 -. 1407360 -.2057877 -.0795122 .3QOQ311 A08695 1 .1742266 .0002401 .0042851 -.0014712 .OOoQ135 -.0005508 .0001514
.OOoOO13 .OOw103 .0000591 .0002749 .00108QQ .0036500 .01027OQ .0255170 .0536230 .0827410 .0333879 -.2006815 -.4Q48273 -.0855038 a55671 .52631QO .0673358 -.0025689 .0012510 -.0002870
-.OOOOOO3 -.OOOoo22 -.0000128 -.OoOO5Q6 -.0002360 -.0007926 -XI022241 -al55571 -.0116405 -.0182338 -.0071381 .0448959 .1203317 .0144614 -. 1898489 -.2733166 -.0712818 .3849788 .4820085 .3OQ2446
43 TABLE 25-01. Mn
%3
Orbital Energy 55
57 $8 59 $10 511 512 513 514 fl5 SlG 517 $18
8188.2358 2803.5781 1077.8654 449.78792 196.75510 88.260236 39.824533 18.135115 8.4062596 3.7975258 1.7152141 .77500733 .33769466 .13088964
( 2Os,13p, ml; 20 g )
2P
(continued)
3d
3P
-24.81254
-2.47948
.0001101 iKxM988 a024422 .0097042 .0342317 .1051334 .2524200 .3978483 .3132242 .0753377 .0013670 .0013327 -.0001745
-BOO1795 -AI008732 -.0035182 -.0124877 -.0396583 -AI986508 -.1670231 -. 1099608 .2262481 .5017498 .3583414 .0801395
-0.63879
SQ
i-10 $11 $12 513 $14 $15 $16 517 518
BOO7252 .0024149 .0126790 AM05706 .1175441 .2486587 .3357349 .3227432 .2119633 .0578920
44 TABLE 26-01.
Fe
Nuclear charge No. of electrons
“D
( 2Os, 13p, 1Od; 20 c ) Symmetry Number of Number of Open-shell
26 26
S 20 4 0
species basis functions closed shells occupation
P 13 2 0
D 10 0 6
Coupling coefficients
K$” = -0.13333333
Total energy -1262.442814
51 52 53 54 55 SG h $8 $9 510 511 512 513 514 515 $16 517 (1s (19 520
KiM = -0.02222222
Potential energy -2524.884690
KY
= -0.02222222
Kinetic energy 1262.441880
Orbital
1s
2s
Energy
-261.37318
-31.93538
2901394.1 473225.00 110017.66 29165.742 8769.0781 2986.2235 1142.1400 477.10786 208.59877 93.554661 42.259855 19.233323 8.8938922 3.9939646 1.8116109 .82586721 .36058870 .14913446 .07415121 .03414848
0000138 0000952 0005218 0024934 0099361 .0328218 .0887588 .1982738 .3406816 .3440252 .1264251 0043757 0023835 -0013013 0007613 -0004989 0002768 -0001717 0000952 -0000245
Virial theorem
-.OOOOO42 -0000289 -0001584 -0007581 -0030392 -.0102035 -.0287043 -0698723 -. 1443765 -.2073827 -.0707391 .4146092 6019840 .1553786 0001394 0035288 -0011023 0006649 -0003550 .OOOO9OO
-2.OOOOOO74
3s -4.16929
.OOOOO15 0000107 0000586 0002811 0011260 0037942 .0106977 .0263935 .0555546 0841764 .0302827 -.2194575 -.5040027 -.0384910 .6832571 .4933291 0617195 -0034367 0016564 -0003825
4s -0.25810 -.OOOOOO3 -.OOOOO23 -0000125 -.OOOO6O2 -0002407 -0008126 -0022871 -0056679 -.0119142 -.0182812 -0064459 0488231 .1208433 0028022 -. 1963790 -.2601685 -0661766 .3402977 .5121574 .3239851
45 TABLE 26-01. Fe
f~ fc f7 fs f9 flo fll f12 f13 ~14 fl5 fig f17 ~ls
~D
(continued)
( 20s, 13p, 10d; 20 ~ )
Orbital
2p
3p
3d
Energy
-27.41358
-2.74206
--0.64676
8769.0781 2986.2235 1142.1400 477.10786 208.59877 93.554661 42.259855 19.233323 8.8938922 3.9939646 1.8116109 .82586721 .36058870 .14913446
.0001133 .0005230 .0025621 .0101307 .0358355 .1093213 .2601347 .4033120 .3023938 .0661946 .0010343 .0012090 -.0001197
-.0000408 -.0001909 -.0009248 -.0037251 -.0132173 -.0418738 -.1030550 -.1727062 -.0982868 .2550656 .5014235 .3368266 .0717556
fl2
rio fls
.OOO8O64 .0026597 .0139801 .0445081 .1288206 .2615025 .3303248 .3122297 .2004206 .0618928
46 TABLE 27-01.
Co
Nuclear charge No. of electrons
*F
( 209, 13p, 1Od; 20 < )
Symmetry Number of Number of Open-hell
27 27
species basis functions closed shells occupation
S 20 4 0
P 13 2 0
D 10 0 7
Coupling coefficients If,?’ = -0.08571429
Total energy -1381.413613
51 52 53 54 $5 SC 27 $8 SQ SlO (11 $12 513 514 $16 ClG 517 518 510 520
KaM 2 = -0.01449396
Potential energy -2762.825520
Ktl
= -0.00283215
Kinetic energy
Jirial theorem
1381.411910
-2.OOOOO123
Orbit al
1s
28
38
Energy
-283.06539
-34.86832
-4.52425
3600775.1 533096.66 116395.55 30877.996 9372.2167 3199.2215 1225.6153 509.86557 222.66075 99.849876 45.001359 20.499723 9.5177579 4.3024730 1.9375872 .87827492 .38545699 .14864534 .07394260 .03485819
.0000120 MOO957 9005439 JO25265 .0100195 .0329996 .0895056 .2009585 .3423924 .3427400 .1228592 9035987 .0024106 -.0013035 .0007366 -9004727 .0002491 -9001492 .0000893 -9000243
-.OOOOO36 -.0000292 -9001659 -JO07722 -.0030802 -.0103158 -.0291039 -.0713503 -. 1464725 -.2094278 -6642768 .4296312 .5928367 .1468312 .0012153 II027643 -.0007050 .0004111 -.0002343 .0000625
.OoOoO14 .0000109 .0000618 .0002880 .0011483 9038589 .0109169 .0271197 .0567908 .0856491 .0279030 -.2326090 -.5060848 -.0122473 .6965906 .4746058 .0531844 -.0014931 XI007487 -.0001681
4s -0.26739
-.OOOOOO3 -.OOOOO23 -.0000130 -.OoOO6O7 -.0002415 -JO08134 -XI022964 -.0057325 -.0119827 -.0183197 -6058052 .0509712 .1197579 -9043570 -.1978292 -.2560588 -II434130 .3807666 .4847454 .2964785
47
TABLE 27-01. Co
S-5 SC 57 f8 59 510 (11 512 513 514 $15 !hG 517 (18
4F
( 2Os, 13p, 1Od; 20 < )
(continued)
Orbit al
2P
3P
3d
Energy
-30.12017
-3.00621
-0.67537
9372.2167 3199.2215 1225.6153 509.86557 222.66075 99.849876 45.001359 20.499723 9.5177579 4.3024730 1.9375872 .87827492 .38545699 A4864534
.0001163 BOO5325 JO26175 .0104531 .0368130 .1125441 .2667922 .4050958 .2929158 .0617401 AI013255 .0010434
-.0000423 -.0001960 -BOO9553 -JO38767 -.0137331 -a435491 -. 1071447 -.1755472 -.0909206 .2706872 .5077644 .3213904 Xl648315
$9 $10
511 512 513 514 s15 $116 517 518
.0008640 .0029105 .0150712 a480894 .1354021 .2662765 .3355603 .3008347 .1973477 .0578653
48 TABLE 28-01.
Ni
Nuclear charge No. of electrons
3F
( 2Os, 13p, 1Od; 20 5 )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
28 28
S 20 4 0
P 13 2 0
D 10 0 8
Coupling coefficients I@
= -0.05OOOOOO
Total energy -1506.869836
fl h h 54 (5 SC, h 58 GJ s-10 511 (12 513 $14 Cl6 $16 517 518 00 520
K,d”’ = -0.00663265
Potential energy -3013.737450
K$’ = 0.00229592
Kinetic energy
Virial theorem
1506.867610
-2.OOOOO148
Orbital
1s
2s
3s
4s
Energy
-305.61893
-37.91783
-4.88780
-0.27622
3864711.7 571965.38 124979.84 33193.164 10064.136 3431.1138 1312.1669 544.99241 237.75783 106.56901 47.990096 21.854404 10.145898 4.5885164 2.0637105 .93577380 .41165791 .15877685 .07840378 .03654380
.0000120 .OOOO96O 6005445 JO25301 .0100547 .0331777 .0901954 .2025624 .3440734 .3415690 .1202045 .0031003 6023971 -.0013067 6007375 -.0004717 6002485 -.0001465 .0000865 -.0000234
-6000037 -6000294 -.0001668 -.0007770 -6031056 -.0104223 -.0294798 -.0723780 -. 1484096 -.2110174 -.0592985 4436475 .5864588 .1374239 .0017933 6021539 -.0004011 .0002230 -6001194 .0000309
.OOOOO14 .0000110 .0000625 6002912 .0011639 .0039184 .0111196 .0276537 .0579216 .0868367 .0261225 -.2451668 -.5087430 .0158266 .7046984 .4562123 6489085 -.0011814 .0006054 -.0001349
-.OOOOOO3 -.OOOOO23 -6000129 -.0000604 -JO02409 -.0008126 -.0023020 -.0057505 -.0120302 -.0182703 -.0053597 .0530290 .1184773 -.0111908 -. 1988313 -.2473456 -.0360344 .3737734 .4866934 .2970057
49 TABLE 28-01. Ni
f5 fG 57 58 59 510 (11 Cl2 513 514 f15
3F
( 2oS, 13p, 1Od; 20 5 )
(continued)
Orbital
2P
3P
3d
Energy
-32.94175
-3.27765
-0.70689
10064.136 3431.1138 1312.1669 544.99241 237.75783 106.56901 47.990096 21.854404 10.145898 4.5885164 2.0637105 .93577380 .41165791 .15877685
.0001178 .0005416 .0026688 .0106913 .0376744 .1151481 .2721250 .4076957 .2852105 .0570737 .0014348 .0009199 -.0000249
-.0000432 -.0002010 -.0009820 -JO39996 -.0141786 -a449939 -. 1104768 -. 1787469 -.0826794 .2871254 .5081769 .3078966 .0598930
$9 fl0
511 512 213 514 515 LhG 517 518
.0009195 .0031236 .0160842 .0514482 .I428895 .2757047 .3354864 .2928500 .1904060 .0564527
50 TABLE 29-01.
Cu
Nuclear charge No. of electrons
2S
( 208, 13p, 1Od; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
29 29
S 20 3 1
P 13 2 0
D 10 1 0
Coupling coefficients K;”
= -l.oooooooO
Total energy -1638.962078
Sl $2 53 54 s5 SC h 58 59 510 (11 512 Cl3 514 515 SlG 517 518 519 520
Potential energy -3277.919540
Kinetic energy
Virial theorem
1638.957460
-2.OOOOO282
Orbit al
1s
2s
3s
4s
Energy
-328.79285
-40.81893
-5.01186
-0.23842
3524509.5 526988.93 116870.29 30969.837 9333.1274 3178.8541 1212.5936 501.62248 217.24777 96.559867 43.018847 19.395743 8.8701179 3.9665942 1.7622128 .79471752 .34607191 .13316849 .06597980 .03038468
.0000147 .0001150 .0006436 .0030301 .0120562 .0395538 .1064515 .2326339 .3692506 .3086235 .0759806 XI004585 .0010744 -.0005130 .0002255 -.0001469 .OoOO750 -.0000444 .0000262 -.OooOO69
-.OOOOO45 -.OOoO354 -.0001981 -.0009351 -.0037438 -.0125351 -.0352947 -.0856959 -. 1692698 -.2104101 .0350131 .5732838 .4834969 .0554309 .0069175 -.0026764 .0019300 -XI011792 .0007071 -.0001914
.OOOOO17 .0000132 .OOoO741 MI03497 .0014032 JO47003 .0133435 .0327004 .0668029 .0870493 -.0147467 -.3542700 -.4599235 .2747487 .7198890 .2985380 .0189749 .0001269 JO02258 .0000342
-.OOOOOO3 -.OOOOO23 -.0000128 -.OOOO6O6 -HI02433 -.0008153 -Xl023153 -.0056854 -.0116473 -.0152973 XI026288 .0653120 .0896133 -XI640725 -.1824499 -. 1673261 -II057402 .3172759 .5002369 .3051853
51
TABLE 29-01. Cu
2S
Orbital Energy s5 SG 57 58 SQ Cl0 511 512 513 (14 fl5 (16 Cl7 518
9333.1274 3178.8541 1212.5936 501.62248 217.24777 96.559867 43.018847 19.395743 8.8701179 3.9665942 1.7622128 .79471752 .34607191 .13316849
( 208, 13p, NM; 20 5 )
2P -35.61794 .0001531 .0007067 .0034782 .0139450 .0488864 .1454352 .3215623 .4156329 .2141655 .0245877 .0021357 -.OOOO9O8 .0002310
(continued)
3d
3P -3.32471 -.OoOO560 -AI002629 -XI012783 -JO52344 -.0184650 -.0574225 -.1323619 -. 1842977 .0030637 .3955796 .4822786 .2189461 .0316541
-0.49111
$9
$10 $11 Cl2 513 (14 h6
.0012707 a045147 .0218625 a688881 .1762834 .2972460 .3209835 .2627736 .1796808 a671147
52 TABLE 30-U.
Zn
Nuclear charge No. of electrons
‘S
-1777.846730
52 $3 54 $5 SG 57 58 SQ 510 $11 512 513 514 515 SlG 517 518 fl9 520
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
30 30
Total energy
S-1
( 2Os, 13p, lad; 20 5 )
Potential energy -3555.687480
S 20 4 0
P 13 2 0
D 10 1 0
Kinetic energy
Grid theorem
1777.840750
-2.OOOOO336
Orbital
1s
2s
3s
4s
Energy
-353.30462
-44.36188
-5.63784
a.29248
4250042.1 663740.70 144800.18 38457.241 11633.475 3957.4984 1508.8936 624.94155 272.06944 121.77099 54.721784 24.885485 11.536923 5.2194206 2.3421989 1.0625147 .46920953 .18025741 .08726504 .04021766
.0000123 .0000942 .0005394 JO25063 .0100002 .0331125 .0904618 .2036973 .3458448 .3412887 .1178481 MI24393 XI024251 -.0013441 .0007621 -.0004836 .0002536 -.0001444 .0000836 -.0000229
-.OOOOO38 -.0000291 -.0001667 -.0007761 -.0031141 -.0104898 -.0298190 -.0735035 -. 1509066 -.2139917 -.0535700 .4642123 .5771961 .1240386 .0028344 .0011919 .0000791 -.OOOO6O9 .0000479 -.0000146
.OOOOO14 .0000110 .0000629 .0002932 XI011768 JO39748 .0113456 .0283107 .0594955 .0888943 .0241832 -.2647642 -.5115323 .0590826 .7129334 .4294070 XI438425 -.0008980 .0005003 -.0001170
-.OOOOOO3 -.OOOOO22 -.0000126 -.0000588 -.0002356 -.0007970 -XI022723 -.0056916 -.0119593 -.0180760 -XI048301 .0556476 .1151263 -.0210124 -. 1974526 -.2307282 -.0293528 .3622970 .4857186 .3038084
53 TABLE 30-01. Zn
56 SC 57 58 59 Cl0 511 $12 513 514 06 $16 517 518
‘S
( 2Os, 13p, 1Od; 20 5 )
(continued)
Orbital
2P
3P
3d
Energy
-38.92502
-3.83940
-0.78254
11633.475 3957.4984 1508.8936 624.94155 272.06944 121.77099 54.721784 24.885485 11.536923 5.2194206 2.3421989 1.0625147 .46920953 .18025741
.0001184 a005488 XI027170 .0109537 .0387238 .1186730 .2800821 .4118329 .2736820 .0503812 a017044 .0007217 .oOoO466
-.OOOO44O -.0002065 -.0010131 -.0041550 -.0147826 -a70957 -.1157364 -.1837932 -.0688913 .3121709 .5065034 .2876153 .0533645
s9
510 511 512 513 514 SlS $10 517 $18
.0010044 .0034740 .0177650 .0572980 .1554836 .2872381 .3348488 .2798772 .1792107 .0533178
54 TABLE 31-01.
Ga
Nuclear charge No. of electrons
2P
( 2Os, 14p, 9d; 20 < )
Symmetry Number of Number of Open-shell
31 31
species basis functions closed shells occupation
s 20 4 0
P 14 2 1
D 9 1 0
Coupling coefficients K;;j’ = -1.66666667
Total energy -1923.256402
51 $2 53 54 SE, $6 $7 SS SO $10 (11 512 513 514 06 (16 517 Srs 519 ho
KF’
= 0.13333333
Potential
energy
-3846.502520
Orbit al
1s
Energy
-378.81756
13093818. 2275108.3 559049.20 158325.93 45395.300 13992.689 4603.2005 1628.9863 625.09360 253.12274 106.70605 45.640969 19.948585 8.6993903 3.8088805 1.6514845 .71734771 .29177618 .12270162 AM831755
.OoOOO31 .0000205 .0000988 .0004704 .0021466 JO86665 .0317359 AI970900 .2347893 -3948003 .3166113 AM22375 .0004877 BOO1228 .0000582 -BOO1286 .0000723 -.0000401 .0000187 -.OOOoO50
Kinetic energy
Virial theorem
1923.246120
2s -48.16759 -.OOOOO10 -.OOOOO64 -.0000306 -.0001458 -.0006674 -AI027045 -.0100765 -.0320834 -.0860264 -. 1814387 -.2220545 AI905426 .6563224 .4002788 .0114187 .0122717 -.0059302 AI032143 -.0014777 a003924
-2.OOOCKI535
3s
4s
-6.39362
-0.42378
.oooooO4 .OOOOO24 .0000117 .0000557 .0002540 .0010349 .0038442 .0123740 .0333600 .0732605 .0935528 -.0405038 -.4495225 -.3898650 .5100094 .6910234 .1445095 -.0021003 .0013512 -.OOO2585
-.OOOOOO1 -.OOOOOO6 -.OOOOO27 -.0000130 -.0000590 -.0002410 -.0008930 -JO28857 -.0077609 -.0172097 -.0219157 .0092324 .1142327 .1005533 -.1531179 -.3088534 -.1655129 .3343667 A617972 .2245920
55 TABLE 31-01.
Ga
2P
Orbital Energy 4603.2005 1628.9863 625.09360 253.12274 106.70605 45.640969 19.948585 8.6993903 3.8088805 1.6514845 .71734771 .29177618 .12270162 .04831755
(continued)
( 208, 14p, 9d; 20 < )
2P
3P
3d
4P
-42.49310
-4.48134
-0.20842
.0006651 .0027198 .0136053 .0517263 .1636411 .3589993 .4218031 .1662579 .0071804 .0038584 -.0014836 .0008719 -.OOa4119 .0001207
-BOO2529 -.0010312 -.OG52314 -.0201656 -AM65428 -. 1542090 -. 1887148 AN24043 .4929166 A443885 .1170318 .0039731 .0010185 -.0001085
.Oooo415 BOO1688 .0008600 .0033118 .0109986 .0255844 .0315627 -.0202168 -AN64068 -. 1005397 -JO37438 .2356467 .4547403 .4435596
-1.19237
Cl0 (11 512 513 514 515 SlG s-17 S-18
.0014140 .0063911 .0295531 .1004967 .2407951 .3520466 .3381783 .2087000 AI664988
56
TABLE 32-01.
Ge
Nuclear charge No. of electrons
3P
( 208, 14p, 9d; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
32 32
S 20 4 0
P
D 9 1 0
14 2 2
Coupling coefficients K;q’ = -0.66666667
Total energy -2075.355358
51 s2 53 54 55 SG 57 (8 $9 SlO $11 $12 513 (14 (16 (16 517 $18 (19 520
K,M’ = -0.06666667
Potential energy -4150.704690
Kinetic energy
Vial
2075.349330
-2.00090291
Orbital
1s
2s
3s
Energy
-405.24358
-52.14954
-7.19013
14013885. 2455207.3 609347.20 175185.27 50728.158 15735.230 5186.6600 1833.2523 703.27691 285.28140 120.76523 51.951542 22.831623 10.066209 4.4361738 1.9416791 .85720670 .35428505 .15432947 96262912
.OOOOO31 9000201 6000950 9004444 .0020113 .00808 10 .0297087 .0915777 .2239358 .3862989 .3305319 .0758634 .0000452 9008215 -9003722 9001318 -9000782 .0000383 -9000171 9000045
-9000010 -.OOOOO63 -9000296 -6001382 -9006273 -9025298 -9094524 -.0302732 -.0816542 -.1748013 -.2257058 9492228 .6276479 .4459779 .0246532 .0119057 -9058613 .0033140 -9015734 9004111
theorem
.OOOOOO4 .OOOOO24 9000114 .0900534 9002414 9009777 9036452 .0117873 .0319943 .0710843 9959623 -.0211435 -.4203240 -4404206 .4356676 .7319222 .1770926 -9013784 9016338 -9002590
4s
-0.55272 -.OOOOOO1 -.OOOOOO6 -9000029 -.0000137 -9000618 -9002510 -.0009332 -9030307 -.0082020 -.0184128 -no247670 AM49987 .1178387 .1258180 -. 1424574 -.3564333 -. 1983796 .3715772 .6567386 .2180737
57 TABLE
$7 58 59 510 511 512 513 Cl4 515 (16 517 (18 $19 520
32-01.
Ge
3P
( 209, 14p, 9d; 20 < )
(continued)
Orbital
2P
3P
4P
Energy
-46.23527
-5.16073
-o.28705
5186.6600 1833.2523 703.27691 285.28140 120.76523 51.951542 22.831623 10.066200 4.4361738 1.9416791 .a5720670 .35428505 .I5432947 XI6262912
.ooo6oa4 .OO24997 .0125436 .o478274 .1526220 .3434046 .4267484 .1878974 .0118561 m38202 -.oo14714 .ooo9o10 -.ooo4407 .OOO1270
-.OOO2350 -.ooo9610 -.oo48980 -.oiaa917 -XI629062 -. 1491049 -.1958129 .0580742 .4755156 .4677235 .1317914 JO52143 .OOO9372 -moo559
.OOOO465 .tm1890 .OOO9712 m37310 .0125402 .02975ai .0396640 -.0173070 -.1126692 -.1307515 -.0042841 .2853234 .4838805 .3636483
3d -1.63406
510 511 512 513 $14 515 SIG 517 518
m13530 .OO59924 .0283723 .O966201 .2365797 .3572285 .3439532 .2012574 .0557858
58 TABLE 33-01.
As
Nuclear charge No. of electrons
4S
( 208, 14p, 9d; 20 5 ) Symmetry Number of Number of Open-shell
33 33
species basis functions closed shells occupation
S 20 4 0
P 14 2 3
D 9 1 0
Coupling coefficients K;”
= -0.33333333
Total energy -2234.234456
51 52 53 s4 $6 SG $7 Se 59 510 511 Sl2 513 514 516 SIG Cl7 518 Cl9 520
K;.
= -0.13333333
Potential energy -4468.462470
Kinetic energy
Vi&J theorem
2234.228010
-2.ooooo289
Orbital
1s
2s
3s
48
Energy
-432.58551
-56.30920
-8.02893
-0.68537
14942497. 2634067.3 661602.65 192455.76 56280.005 17562.042 5801.4536 2049.6901 785.72495 319.05927 135.52959 58.622454 25.902133 11.529344 5.1126102 2.2580934 1.0103982 .42220202 .18714397 .07754897
.OOOOO31 .0000198 .0000918 a004230 JO18964 .0075895 .0279614 .0867619 .2145029 .378095 1 .3417268 .0890978 -.0000184 .0014151 -.0007509 a003707 -.0002210 .0001149 -.0000529 .0000138
-.ooooolO -.OOOOO62 -.oooO286 -.0001320 -.0005932 -.0023831 -.0089143 -.0286987 -.0779027 -. 1688978 -.2276619 .0145514 .5963787 .4854965 .0404058 .0109493 -.0053390 .0031108 -.0015110 .0003925
.oooooO4 .0OOOO24 .OoOO111 .0000515 .0002307 .0009303 It034752 .0112821 .030847 1 a692034 a977085 -JO49910 -.3922890 -.4800232 3629752 .7634786 .2103998 -.0001369 a019468 -.0002690
-.OOOOOOl -.OOoOOO7 -.OOOOO31 -.0000142 -.OoOO634 -.0002566 -JO09556 -.0031166 -JO84943 -.0192606 -.0270896 .0007572 .1182029 .1478588 -. 1259419 -.3948061 -.2312428 .3966239 .6573506 .2143514
59 TABLE 33-01. As
57 f8 59 fl0 (11 512 513 514 s15 S-16 517 218 519 520
4S
( 208, 14p, 9d; 20 g )
(continued)
Orbital
2P
3P
4P
3d
Energy
-50.15304
-5.88000
-0.36916
-2.11199
5801.4536 2049.6901 785.72495 319.05927 135.52959 58.622454 25.902133 11.529344 5.1126102 2.2580954 1.0103982 .42220202 .18714397 .07754897
.0005611 HI23142 .0116566 .0445956 .1432526 .3290672 .4289547 .2078164 .0172848 .0036368 -.0013481 .0008568 -.0004270 .0001233
-.0002200 -.0009025 -.0046199 -.0178554 -.0598375 -.1445423 -2009120 .0281526 .4571517 .4876826 .1461603 a065663 a006653 -.0001092
.m92 .0002000 .0010347 .003975 1 .0134728 .0325320 XI460857 -.0124312 -.1231890 -. 1562583 -XI072842 .3227238 .4949372 .3158152
510 $11 512 (13 514 516 SlG 517 518
.0012994 XI056516 .0272708 m30193 .2322207 .3606779 .3486965 .1958871 a493357
60 TABLE 34-01.
Se
Nuclear charge No. of electrons
3P
( 209, 14p, 9d; 20 5 ) Symmetry Number of Number of Open-shell
34 34
species basis functions closed shells occupation
S 20 4 0
P 14 2 4
D 9 1 0
Coupling coefficients K::’
= -0.16666667
Total energy -2399.863277
Zl 52 53 54 s-5 SC 57 58 s9 (10 (11 $12 513 514 516 $10 517 $18 $19 (20
Kf’l’
=
2
-0.01666667
Potential energy -4799.718200
Kinetic energy
Virial theorem
2399.854930
-2.OOOOO348
Orbital
1s
2s
38
48
Energy
-460.86680
-60.66834
-8.93146
-6.83687
16735778. 2942678.6 735854.65 212547.63 61724.306 19133.886 6287.4478 2220.3295 849.69969 345.33084 147.20289 63.765039 28.198588 12.664481 5.6014301 2.4847181 1.1197537 .47633623 .20754635 .08505758
6000029 .0000186 .0000869 .0004057 9018293 9074046 .0273236 .0849583 .2113450 .3740931 .3454157 9952246 -6003364 9018728 -.0010479 9005668 -JO03399 9001758 -.0000779 .0000203
-.OOOOOO9 -9000058 -9000272 -9001269 -.0005741 -9023309 -JO87373 -.0281455 -.0768606 -.1665212 -.2287463 XI028769 .5837209 .4970254 .0505128 .0084644 -JO39661 6023264 -.0011087 .0002856
.OOOOOO4 .OOOOO23 .0000107 .0000500 6002257 .0009189 6034429 .0111723 .0307675 6688405 6993193 6000668 -.3846013 -.4945809 .3410651 .7818380 .2096566 9019122 .0012064 -9000074
-.OOOOOO1 -.OOOOOO7 -.OOOOO31 -9000146 -9000659 -9002691 -.0010051 -9032763 -XI089945 -.0203429 -.0292460 -JO07246 .1232893 .1623703 -.1254219 -.4389899 -.2384649 .4662020 .6574430 .1664673
61 TABLE 34-01. Se
S-7 58 29 510 511 512 513 514 515 216 517 518 (19 520
3P
( 209, 14p, 9d; 20 c )
(continued)
Orbital
2P
3P
4P
3d
Energy
-54.26828
-6.66087
-0.40246
-2.64899
6287.4478 2220.3295 849.69969 345.33084 147.20289 63.765039 28.198588 12.664481 5.6014301 2.4847181 1.1197537 .47633623 .20754635 .08505758
a005444 II022551 .0113938 .0435086 .1397805 .3253991 .4287080 .2130970 .0209203 .0025900 -a007927 .0005363 -.0002658 .0000737
-.0002167 -a008912 -MM5835 -.0176552 -.0592430 -. 1448474 -.2044661 .0206490 .4578827 .4937900 .1417104 .0066843 .0007550 .0001279
.0000526 .0002142 .0011143 JO42646 .0144837 .0353946 .0510010 -.0118192 -.1355473 -. 1762073 II092509 .3645261 .4885036 .2800702
510 511 512 513 514 515 (16 517 (18
II013328 a055974 .0279469 a936647 .2360262 .3702657 .3483153 .1808948 .0392895
62 TABLE 35-01.
Br
Nuclear charge No. of electrons
2P
( 2Os, 14p, 9d; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
35 35
S 20 4 0
P 14 2 5
D 9 1 0
Coupling coefficients
Kr
= -0.06666667
Total energy -2572.436885
fl 52 53 54 55 SG 57 58 $9 (10 511 $12 $13 514 $16 516 517 518 519 520
K2pI’ = 0.00533333
Potential energy -5144.859670
Kinetic energy
Virial theorem
2572.422790
-2.OOOOO548
Orbital
15
2s
3s
Energy
-490.06006
-65.19970
-9.87142
17684363. 3123009.0 785590.88 228915.58 66846.132 20818.512 6848.1299 2419.2286 924.02118 375.11299 160.26636 69.718724 30.912850 13.922207 6.1818060 2.7572586 1.2508234 .54006581 .23437554 a9590407
.OOOOO29 .0000186 .OOCHI854 .0003959 .0017716 XI071566 .0264248 .0824592 .2070940 .3700335 .3496847 .1025385 -.0001657 JO21821 -JO12692 .0007166 -a004337 .0002247 -.0000973 .0000253
-.OOOOOo9 -.OOOW58 -.0000268 -.0001242 -.0005575 -.0022591 -.0084688 -.0273603 -.0752673 -.1640171 -.2290615 -.0133405 .5673258 .5153293 .0589302 .0081331 -a038454 II022526 -.0010680 .0002723
.OOOOOO4 .OOOOO23 .0000107 .0000494 .0002214 .0008994 .0033711 .0109652 .0304331 .0684076 .1004215 .0077780 -.3733721 -.5143029 .3108799 .7986137 .2194722 a027925 a013239 .0000289
4s
-0.99222 -.OMKKIOl -.OOOOOO7 -.OOOOO33 -.0000152 -.0000678 -.0002761 -.0010316 -.0033711 -.0093270 -.0211952 -.0310084 -.0032095 .1256407 .1776445 -. 1190435 -.4755411 -.2504706 .5072375 .6541895 .1466629
63 TABLE 35-01. Br
57 <8 s-9 510 511 512 513 514 SlG $lG 527 (18 519 520
2P
(continued)
( 205, 14p, 9d; 20 5 )
Orbital
2P
3P
4P
3d
Energy
-58.55389
-7.47772
-0.45670
-3.21970
-.0002104 -a008684 -II044880 -.0173580 -.0581449 -. 1435679 -.2078339 JO82967 .4532555 .5024607 .1425235 .0072213 XI009765 .OOO3 195
.0000547 .0002235 .0011683 MM4898 .0152251 .0375865 .0555723 -.0093087 -.1452517 -. 1949876 .0197522 .3915164 .4850135 .2544436
6848.1299 2419.2286 924.02118 375.11299 160.26636 69.718724 30.912850 13.922207 6.1818060 2.7572586 1.2508234 .54006581 .23437554 a9590407
DO05216 XI021671 .0110115 .0422029 .1354528 .3183446 .4294664 .2222921 .0236269 XI025289 -.0007701 .0005160 -JO02593 .0000682
(10 511 (12 $13 514 515 $16 517 518
.0013300 .0055371 .0277634 XI937262 .2377399 .3751001 .3494285 .1701899 .0337037
64 TABLE 36-01.
Kr
Nuclear charge No. of electrons
‘S
Total energy
52 53 54 55 SG 57 58 59 $10 (11 512 513 (14 (15 SIG 517 $18 $19 520
Symmetry Number of Number of Open-shell
36 36
-2752.048526
Cl
( 209, 14p, Qd; 20 < ) species basis functions closed shells occupation
S 20 4 0
P 14 3 0
D 9 1 0
Potential energy
Kinetic energy
Jirial theorem
-5504.OQ1400
2752.042870
-2.OoOOO206
Orbital
IS
28
3s
4s
Energy
-520.16478
-6QQO260
-10.84908
-1.15279
-.OOOOOO9 -.OOO6062 -.0000320 -.0001640 -.0007408 -.OO3OQ76 -.0114405 -.0364544 -.OQ69148 -.1953178 -.2146762 .1560335 .6756211 .33Q6015 6075 189 .0085997 -.0047767 .003OQlO -.0014899 BOO3764
6000003 .0000025 .0000128 6000659 .0002970 JO12458 XI045985 .0147QO5 .0397367 .0834454 .OQ70894 -.08OQ989 -.5177394 -.3343QQ6 6602449 6462610 .0454QOO .0069QO6 -.0032811 .0011217
22663701. 3076752.1 785162.99 200568.64 57459.617 17357.026 5673.5834 2005.9654 766.61285 311.56570 132.53316 57.352472 25.456909 11.256550 4.9516758 2.1760892 .88915053 .41079469 .lQO75254 .08331798
.OOOOO27 .0000198 .0001017 .0005213 .0023463 BOQ7703 .0353924 .1079159 .2555877 .4021676 .2883125 .0458411 .0011980 -.0006929 BOO5235 -.OOO39QO BOO2593 -.0001716 .0000818 -.0000208
-.OOOOOO1 -.OOOOOO8 -.OOOOO41 -.0000210 -.OOOOQ45 -.0003971 -AI014644 -AM47222 -.0126898 -.0268738 -.03 14253 .0265831 .1836806 .1234346 -.2QQO578 -.5397836 .1314280 .6827930 .4047849 .0504200
65 TABLE 36-01.
Kr
‘S
Orbit al Energy $7 f8 f9 510 fll $12 513 Cl4 Cl5 516 517 $18 $19 520
5673.5834 2005.9654 766.61285 311.56570 132.53316 57.352472 25.456909 11.256550 4.9516758 2.1760892 .88915053 .41079469 .19075254 .08331798
( 209, 14p, 9d; 20 < )
2P
3P
(continued)
4P
-63.00906
-8.33110
-0.52404
.0008007 .0033010 .0164481 .0610444 .1852754 .3812930 .3986146 .1334130 JO45938 .0024891 -.0011532 BOO7737 -BOO3829 .0001086
-BOO3262 -.0013490 -.0067897 -.0257492 -.0815639 -. 1793952 -. 1847090 .1662300 .5652608 .3801966 .04X%24 JO06326 -JO02283 .ooO1847
.0000883 BOO3687 .0018413 a070574 .0223230 .0500018 .0503300 -.0584903 -.2060005 -.1479741 .2379777 .4519549 -3770551 .1226395
3d -3.82496
59
SlO (11 512 $13 f14 fl5 SlG 517
BOO3567 .0017096 .0103239 AM29802 .1399714 .3068987 .4011040 .2951795 .0873917
66
TABLE 36-02.
Kr
Nuclear charge No. of electrons
lS
-2752.050641
$2 53 $4 56 SC $7 58 59 $10 $11 (12 $13 514 SLS Cl6 517 (18 $19 520
Symmetry Number of Number of Open-shell
36 36
Total energy
Sl
( 20s, 14p, 9d; 20 < )
Potential energy -5504.087080
species basis functions closed shelhr occupation
S 20 4 0
P 14 3 0
D 9 1 0
Virial theorem
Kinetic energy 2752.036440
-2.OOOOO516
Orbital
1s
2s
38
4s
Energy
-520.16551
69.903 17
-10.84939
-1.15280
-.OOOOOO6 -.OOOOO48 -9000264 -9001208 -0005358 -0021790 -9082069 -.0266894 -.0734442 -.1609652 -.2293413 -.0297889 .5483891 .533 1335 0694585 0083693 -0037024 0020777 -0009329 0002369
.OOOOOO2 .OOOOO19 0000106 0000485 9002149 0008757 0032984 .0107958 .0299786 0677068 .1014204 .0157820 -.3602050 -.5325800 .2642672 .8 168467 .2436069 0001616 0029781 -0003731
25938178. 4140857.5 900263.15 248934.37 73106.490 22741.081 7471.1680 2628.4708 1003.0154 407.75063 174.56502 76.168043 33.879910 15.321441 6.8995940 3.0989419 1.3990768 .61407830 -25436037 .10035599
.OOOOO20 0000153 0000839 .0003840 9016982 0068847 .0255568 .0803136 .2022286 .3649569 .3545205 .1104388 0001665 0024739 -0014746 0008308 -0004949 0002484 -0000992 9000259
-.OOOOOO1 -.oooooo6 -.OOOOO34 -0000155 -.OOOO083 -0002794 -0010494 -0034491 -0095529 -0217972 -.0325888 -0058951 .1259046 .1922057 -.1046187 -5013306 -.2852415 .5007x28 .6643800 .1094092
67 TABLE 36-02. Kr
57 $8 59 Cl0 511 Cl2 513 514 516 SlG 517 518 fl9 520
lS
( 20% 14P, M; 20 5 1
Orbit al
2P
Energy
+3.00979
7471.1680 2628.4708 1003.0154 407.75063 174.56502 76.168043 33.879910 15.321441 6.8995940 3.0989419 1.3990768 .61407830 -25436037 .10035599
JO04981 .0020910 :0106105 .0406943 .1310698 .3110283 .4292973 .2320672 .0269771 XI027569 -.0008151 .0005237 -.0002340 .0000682
3P
(continued)
4P
-8.33141
-0.52406
-JO02033 -.0008506 -a043755 -.0169768 -.0569066 -.1422168 -.2102014 -.0077089 .4390274 .5176984 .1504040 .0058050 .0009580 -a001344
.0000554 .0002303 .0011951 .0046170 .0156416 .0391709 .0590009 -I@48242 -.1498615 -.2112156 .0187259 .4228646 .5085376 .2038459
3d -3.82516
510 211 512 $13 $14 $15 SlG 517 518
XI013046 .0054823 .0272772 a934764 .2356785 .3734707 .3554616 .1649861 .0298766
68 TABLE 37-01.
Rb
Nuclear charge No. of electrons
%J
( 228, 14p, 9d; 22 5 ) Symmetry Number of Number of Open-shell
37 37
species basis functions closed shells occupation
S 22 4 1
P 14 3 0
D 9 1 0
Coupling coefficients K;”
= -l.oooooooO
Total energy -2938.354072
Energy
-551.45699
-75.04919
-12.13302
-9000028 -9000203 -9001043 -9004619 -.0018769 -.0070129 -.0228046 -9634868 -. 1448403 -.2291091 -9917637 .4478527 .5937342 .1390162 9052954 9000809 6004004 -9004111 9003518 -9002491 9000709 -9000208
9000011 9000082 9000423 9001870 9007609 9028454 9092975 .0261190 9610933 .1014497 9453573 -.2795854 -.5577143 .0263576 .7903575 .4179973 .0128118 9065426 -9048948 9035128 -.0010031 9002927
.14046953
.08447328 .03232759 .01462352
s5
SG h (8 s9 510 511 $12 513 04 $16 Cl0 517
$21 522
-290000242
3s
520
54
Virial theorem
2938.346950
2s
519
53
Kinetic energy
18
;18
52
-5876.701020
Orbital 8533616.7 1337313.6 313372.88 88082.839 27195.888 8954.0927 3168.1678 1213.4306 493.95688 210.29736 91.495421 41.067202 19.046201 8.8135312 4.0870321 1.9047425 .81820584 34836425
51
Potential energy
6000088 9000643 9003308 .0014606 9059194 .0218310 9689072 .1773961 .3411912 .3786917 .1476369 9030683 .0036130 -9022880 9013968 -9008551 6004804 -9002995 9002649 -9001814 9000505 -9000148
4s
-1.52342 -.OOOOOO4 -.OOOOO28 -.OOoO143 -9000631 -9002572 -9009608 -XI031469 -9088363 -.0208052 -.0346747 -.0161492 .1023265 .2143181 -.0109465 -.4503344 -.4645111 .4393541 .7729365 .1551631 -.0104230 6004130 JO05099
58
-0.13780 .OOOOOO1 .OOOOoO6 .OOOOO30 9000133 9000542 6002021 9006628 9018585 9043869 907293 1 9034572 -.0218339 -9454714 .0016115 .1025888 .1089031 -.1184219 -.2634428 -.2594376 .1160377 .7030670 .4162180
69
TABLE 37-01. Rb
Orbital Energy SG 57 58 59 510 511 512 513 514 515 SlG 517 518 510
8954.0927 3168.1678 1213.4306 493.95688 210.29736 91.495421 41.067202 19.046201 8.8135312 4.0870321 1.9047425 .81820584 .34836425 .14046953
2S
( 228, 14p, 9d; 22 g )
2P -67.90599 .0004015 .0016663 II085024 .0332493 .1121030 .2794805 .4189146 .2770363 .0522096 .0022302 .0000424 -.0000305 .ooooo9o
(continued)
3P
4P
3a
-9.48750
-0.80996
-4.73210
-.0001659 -SKI06856 -.0035458 -.0139921 -.0489753 -.1281824 -.2074181 -.0739830 .3395247 .5446549 .2418692 .0177882 XI007274 -.0001218
.0000498 .0002034 .0010657 a041737 .0148007 .0387137 .0641727 .0172879 -.1273458 -.2379309 -xl662059 .3994769 .5582415 .2063315
so ho 511 (12 513 514 (15 $16 517
.0010251 JO43895 .0227904 .0779578 .2029726 .3473385 .3654651 .2110209 .0469631
70 TABLE 38-01.
Sr
Nuclear charge No. of electrons
Total energy -3131.542108
S-1 52 53 54 55 SC, 57 f8 CQ (10 511 512 513 514 Cl5 510 s-17 518 (19 520 521 f22
1s
( 22s, 14p, 9d; 22 5 )
Symmetry Number of Number of Open-shell
38 38
Potential
energy
species basis functions closed shells occupation
Kinetic energy
Vi&l
3131.516290
-6263.058400
Orbital
1s
2s
3s
Energy
-583.68821
-80.39117
-13.47500
8901777.5 1512070.9 384714.71 108272.83 32550.834 10421.048 3618.2551 1375.2355 561.32782 242.11941 107.65127 48.653835 22.379460 10.147791 4.6431569 2.1671734 94783141 .43201492 .18499063 .10051273 II4186605 .01951986
s 22 5 0
.OOOOO88 -.OOOOO28 .0000550 -.0000174 .0002661 -.0000842 .0012280 -.0003888 .0051942 -.0016516 .0198274 -.0063676 .0637482 -.0211025 .1660356 -.0589780 .3235705 -.1353209 .3801194 -.2195564 .1762546 -.1320021 .0106076 .3654245 .0028246 MO8213 -.0018393 .1882058 .0011970 ml26428 -.0008082 .0027667 .0005082 -.0010939 -.0003352 a005155 .0002471 -.0003831 -.0001566 JO02324 .0000550 -.0000801 -.0000158 .0000228
P 14 3 0
D 9 1 0
theorem
-2.WOOO825
48 -1.89663
.OOOOOll -.OOOOOO4 .OOOOO71 -.OOOOO25 .0000344 -.0000122 .0001590 -.0000565 .0006750 -.0002403 .0026082 -JO09270 a086689 -.0030890 .0244879 -.0087181 .0573459 -.0205612 a977935 -.0351428 XI638013 -.0237572 -.2189849 .0841894 -.5783091 .2326817 -.0757175 .0356260 .7916868 -.4716110 .4597038 -.5177100 .0208986 .4072978 XI055681 .7965138 -a031942 .1819034 .0021881 -.0141486 -.0007838 .0032061 a002264 -.0007100
58 -0.17831 .OOOOOO1 .OOOOOO7 .OOOOO32 .0000145 .OOoO620 .0002388 .0007968 JO22456 .0053105 JO90526 .0062065 -.0220427 -II606240 -.0104048 .1326675 .1518439 -.1368187 -.3630513 -.3025412 .3086302 .6914811 .3162259
71
TABLE 38-01. Sr
lS
Orbit al
fG f7 fS f9
fl0 fll 512 513 514 516 f1G 517 518 fl9
( 229, 14p, 9d; 22 5 )
2P
3P
(continued)
4P
Energy
-72.99640
-10.69994
-1.09799
10421.048 3618.2551 1375.2355 561.32782 242.11941 107.65127 48.653835 22.379460 10.147791 4.6431569 2.1671734 94783141 .43201492 .18499063
AI003414 .0014957 AI075688 .0296298 AI977223 -2486891 .4114913 .3162484 a698329 .0018972 BOO7977 -.0001936 .0000733 -.0000193
-.0001427 -BOO6225 -.0031914 -.0125941 -a430413 -.1145361 -.2049854 -.1135609 .3085713 .5622073 .2605218 .0222318 .0002161 -.0000188
.0000461 BOO1983 .0010332 .0040332 .0140067 .0371279 AI682854 .0327932 -. 1258027 -.2656772 -.0826112 .4032717 .5493036 .2120331
3d -5.69439
SQ
fl0 511 512 513 514 515 f1G 517
JO09199 .0036479 .0192672 .0680059 .1926178 .3523108 .3761039 .2139245 XI468394
72
TABLE 39-01.
Y
Nuclear charge No. of electrons
2D
( 229, 14p, 12d; 22 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
39 39
S 22 5 0
P 14 3 0
D 12 1 1
Coupling coefficients KY
= -1.BOOOOOO0
KFi
Total energy
Potential energy
-3331.680284
(1 s2 53 54 SE, 56 57 58 59 $10 $11 512 513 514 516 (16 $17 (1s Cl0 $20 521 522
= 0.05714286
-6663.352520
KY
= 0.05714286
Kinetic energy
Virial theorem
3331.672230
-2.OOOOO242
Orbit al
1s
2s
3s
4s
5s
Energy
-616.74900
-85.81079
-14.75865
-2.16864
-0.lQ601
-.0000023 -6000162 -6000823 -.0003820 -6016179 -.0062124 -.0205568 -.0573957 -.1324610 -.2187182 -. 1409857 .3533341 6496438 .1934625 6027478 .0026557 -.00103QQ BOO3757 -.OOO2OQ6 .OOO17QO -.0001728 .0000669
.OOOOO10 .OoOOO67 .0000339 BOO1575 6006668 AI025656 .0085151 .0240210 .0565749 .OQ80711 MB6942 -.2129878 -.5876192 -.0865485 .8142227 .4524581 .0106951 .OOQOlQQ -.0039161 .0037143 -JO36356 .0014171
11168391. 1739037.9 424231.07 116314.48 34965.395 11195.110 3QOO.1800 1484.6770 607.60492 261.86895 116.37714 52.465265 24.0003Q4 10.841208 4.9560011 2.2838001 1.0396700 .46195169 .lQO69358 XI6805543 .03934846 .02591013
.OOoOO73 .0000510 .0002595 .0012042 .0050749 .0193110 .0619851 .1617010 .3178252 .3830342 .183QO23 .0127066 6024657 -.0016183 .0010452 -6007179 6004357 -.0002402 .0001308 -.0001194 .0001165 -.0000453
-.OOOOOO4 -.OOOOO25 -.0000125 -.0000579 -.0002456 -.OOOQ434 -.0031401 -.0088471 -.0364571 -.0264866 .084Q458 .2450759 SK34886 -.51482Q4 -.5443683 .4971204 .7973489 .1288880 -.0113166 .0086305 -.0029129
.OOOOOO1 .OOOOOO6 .OOOOO33 .0000153 .0000653 .0002500 .0008347 .0023438 .0055929 .OOQ6453 .0071938 -.0231059 -.0654119 -.0140663 .1528732 .1606319 -.1629164 -.4344978 -. 1395985 .686OQO4 .0487346 .a930346
73 TABLE 39-01. Y
2D
( 22s, 14p, 12d; 22 5 )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-78.16428
-11.85392
-1.30096
-6.59923
-0.24978
.0003305 AI014436 .0072738 .0285412 a949204 .2441475 .4123613 .3224607 .0710226 .0020420 .0006418 -BOO1347 .0000330 -.OOOOO87
-a001397 -a006067 -.0031028 -.0122505 -.0422613 -.1135212 -.2078171 -.1186375 .3116449 .5728776 .2517646 .0153948 .0022381 -BOO5203
.0000472 BOO2026 .0010497 .0041107 .0143775 .0385760 .0723626 .0364045 -.1353587 -.2852582 -.0784386 .4495154 .5599359 MO3649
$0
11195.110 $7 3900.1800 (8 1484.6770 (9 607.60492
.19069358
520
AM805543
.0009020 AI035761 (10 .0191x8 (11 .0684529 (12 .1970817 513 .3589534 (14 .3808705 Cl5 .202 1439 516 .0353363 517 .0021667 S-18 -.0001450 510 .0000916 520 59
-.0001966 -BOO7693 -.0041808 -.0149463 -.0438025 -.0774476 -.0763331 .0155942 .2044927 .3719817 .4292032 .2259811
74 TABLE 39-02.
Y
Nuclear charge No. of electrons
2D
( 23s, 16p, 13d; 23 $ ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
39 39
S 23 5 0
P 16 3 0
D 13 1 1
Coupling coefficients KY
= -1.BOOOOOO0
K2(id = 0.05714286
K4& = 0.05714286
Total energy
Potential energy
Kinetic energy
-3331.683046
51 52 53 s4 55 SG 57 $8 59 $10 $11 $12 513 514 05 516 517 518 510 520 $21 522 523
6663.364340
Orbital
1s
2s
3s
Energy
-616.74905
-85.81074
-14.75870
-.ooooO25 -9000196 -9001047 -9004587 -.0017607 -9059500 -.0176101 -9452436 -.1018531 -.1852010 -. 1979312 .1030223 .5955317 .4261436 9488150 9073972 -9034913 .0021704 -9012129 9005512 -9003183 9002381 -9001023
.OooOO10 .OOOOO81 9000431 9001891 9007255 9024583 .0072888 .0189110 9431696 .08 16630 9926380 -.0550555 -4421642 -.4558979 .3441216 .7789248 .2321714 9041886 6031316 -9006164 9003615 -9002593 9001102
10464368. 1568175.6 354405.43 98449.537 31080.218 10817.290 4119.2176 1701.7714 746.55088 338.09901 155.91066 72.234465 34.098350 16.267161 7.7874176 3.7633120 1.8211912 .88912709 .41450599 .17500078 96564984 .02931888 .01791289
9000079 9000618 9003301 9014452 9055203 .0184833 .0532288 .1292806 .2567177 .3651689 .2640407 .0532507 9009641 9000138 9001197 -.0002005 9001333 -6000811 9000440 -9000201 9000116 -9000086 9000037
Virial theorem
3331.681290
-2.OOOOOO53
4s -2.16869
-.OOOOOO4 -.OOOoO30 -.0000159 -9000696 -9002668 -.OoO9O57 -.0026811 -9069853 -.0159313 -.0304800 -.0346390 .0205795 .1819894 .1954567 -. 1666869 -6091802 -.2977664 .6361634 .6799841 9903297 -.0062062 9036359 -9014313
5s -0.19603 .OOWOOl .OOOOOO8 9000042 6000185 .OQoO707 9002407 9007105 9018582 9042194 .0081330 9091416 -9052946 -9494855 -.0519685 9433678 .1872831 .0798612 -.2112457 -.4206991 -.0757451 .6747907 .4364089 .0972930
75 TABLE 39-02. Y
Orbital Energy
2D
( 23s, 16p, 13d; 23 g )
2P
-78.16428 -11.85398
31080.218 .0000561 10817.290 XI002454 4119.2176 .0012856 1701.7714 .0052063 746.55088 .0193272 338.09901 a625894 155.91066 .1719232 72.234465 .3424915 34.098350 .3869497 16.267161 .1747180 7.7874176 .0184071 3.7633120 XI023255 517 1.8211912 -JO07429 518 .88912709 .0004642 519 .41450599 -.0002050 520 .17500078 .0000522 521 a6564984
c5 cc c7
3P
(continued)
3d
4P -1.30101
-.0000236 .OOOOO79 -.0001034 .0000347 -.0005430 .0001826 -.0022089 .0007430 -XI082903 .0027938 -.0274584 XI092838 -.0785875 .0267415 -.X%6046 .0572918 -.1924740 a663901 .0597813 -.0330284 .4566139 -.2032498 .4733220 -.2510543 .1342351 .0578261 .0066944 .4838441 .0008842 .4952186 -.0001468 .1252387
59 510 511 512 513 (14 515 SIG 517 518 519 bo 521
4d
-6.59926
-0.24985
a005645 .0019697 .0105687 a400620 .1216437 .2624279 .3676285 .3139153 .1294581 .0188528 .0015123 -.0001159 .0000710
-.0001223 -.0004262 -HI22987 -a087417 -.0268604 -.0578722 -.0777962 -.0541407 .0592661 .2199373 .3720111 .4024913 .2038485
76 TABLE 40-01.
Zr
Nuclear charge No. of electrons
5F
( 228, 14p, 12d; 22 5 ) S 22 4 1
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
40 40
P 14 3 0
D 12 1 3
Coupling coefficients KI;” = -l.oooooooO K,dd = -0.46666667 K;li = -0.2OOOOOO0
Total energy -3539.004602
51 fz $3 54 s5 SG 57 58 SQ 510 $11 512 513 514 515 (16 517 SlS $19 520 521 522
= -0.07891156
K$l
Potential energy -7078.000460
Orbital
1s
Energy
-650.59381
10310803. 1685663.2 418537.42 116101.64 34570.137 11081.481 3834.9572 1455.0204 592.79760 254.65024 112.51099 50.476594 22.966894 10.333298 4.7024836 2.1294126 .98228075 .43570293 .18298224 .06990594 .0379243 1 .02532578
Kikf = -0.01541950
.OOOOO84 6000560 9002752 JO12975 .0054786 .0208785 9673400 .1740254 .3344875 .3776151 .1588446 .0064853 6027862 -.0018149 9011432 -9007794 9004917 -.0002773 .0001585 -.0001308 .0001213 -9000507
Kinetic energy
Vi&l
3538.995860
theorem
-290000247
2s
3s
4s
5s
-91.26066
-15.93750
-2.30633
-0.20526
-9000027 -9000178 -.0000875 -.0004127 -.0017506 -6067406 -.0224444 -.0624650 -.1425711 -.2254995 -.1107860 .4295672 .6221600 -1386337 .0044794 -9008785 SUM9774 -9007647 9004436 -9003812 .0003546 -.0001498
6000011 .OOoOO74 6000363 .0001714 9007272 .0028046 6093764 .0263620 9616058 .1024707 .0555187 -.2729218 -.5999920 6600954 .8711257 .3344757 -9047246 .0089172 -.0038756 6031479 -.0029154 .0012043
-.OOOOOO4 -6000028 -.0000137 -6000643 -.0002737 -.0010521 -.0035337 -.0099031 -.0233997 -.0388195 -.0224162 .1128557 .2565446 -.0200920 -.6329643 -.4191579 .7030870 .6593005 .0743055 -JO28968 -.0011337 -.0010083
.OOOOOO1 .OOOOOO7 .OOOOO35 .0000165 .0000704 6002702 6009095 JO25427 6060336 9099620 II058984 -.0296081 -.0666746 .0036290 .1831411 .1209824 -.2436191 -.3884164 -9696454 6454002 .1927666 .3624796
77 TABLE 40-01. Zr
Orbital Energy
&F
(228, 14p, 12d; 22 5 )
2P
3P
-83.36264 -12.90329
(continued)
-1.38672
11081.481 BOO3706 -JO01583 .0000548 3834.9572 am355 -.0006945 .0002381 1455.0204 JO82671 -.0035651 .0012353 592.79760 .0323965 -.0140764 JO48499 254.65024 .1068040 -It482527 .0168304 112.51090 .2682103 -. 1269836 AI443635 50.476594 .4244999 -.2178087 .0778523 22.966894 .2904743 -.0799399 .0216092 10.333298 .0499194 .3856695 -. 1739160 cl5 4.7024836 .0021066 .5655507 -.3009912 cla 2.1294126 -BOO2546 .1839622 .0190241 517 .98228075 .0002792 AI039565 .5353239 518 .43570293 -.0001564 Xl025244 .4798396 $19 .18298224 .0000422 -BOO5224 .1099246 520 Am90594 cc c7 (8
3d
4P
59 SIO 511 $12 513 514 $15 (16 517 (18 (19 520
4d
-7.40080
-0.25008
.0010880 JO44165 .0231033 .0819069 .2252312 .3831367 .3687859 .1575597 .0162372 JO26774 -BOO7270 JO02748
-BOO2423 -.0009849 -JO51765 -.0185053 -.0513766 -.0848687 -.0702741 .0556679 .2510813 .3771090 .3752699 .2103224
78 TABLE 40-02.
Zr
Nuclear charge No. of electrons
“F
( 23s, lQp, 13d; 23 5 ) Symmetry Number of Number of Open-shell
40 40
species basis functions closed shells occupation
S 23 4 1
P 16 3 0
D 13 1 3
Coupling coefficients K$’ = -l.oooooooO Kp =-046666667 KiJ = -0:2OOO9000
Total energy -3539.008247
Sl s-2 a 54 56 56 h 58 5Q 510 (11 512 513 514 515 SlG 517 $18 $19 s20 521 522 523
KY = -0.07891156
Potential energy -7078.013760
Kdi 4 = -0.01541950
Kinetic energy
Virial theorem
3539.005510
-290000077
Orbit al
1s
2s
3s
4s
58
Energy
-650.59440
-91.26116
-15.93807
-2.30688
-0.20554
-9000027 -9000214 -6001146 -9004999 -.0019144 -9064499 -.0189706 -6485440 -.1091238 -.1945270 -.1885245 .1609425 .6238929 .3708379 .0296787 .0074403 -9037836 .0021681 -.0011788 6005531 -BOO3649 .OOO4OO9 -9002308
.OOoOO11 .OOOOO89 .0000476 6002077 .0007950 9026856 .0079157 .0204641 9467161 .0868611 .0898454 -.0896573
10290034. 1538938.1 347447.09 96699.248 30592.763 10663.323 4070.3245 1684.7248 737.24828 331.93191 152.06157 70.218737 33.109464 15.715125 7.5247514 3.6685044 1.7801715 .86531917 .40059396 .16704819 66246848 .02852011 .02127502
.OOOOO86 .0000675 9003604 .0015712 9059864 .0199696 .0570547 .1375288 .2704727 .3709282 .2440400 .0394003 9015207 -900797 1 9006678 -.0005729 AI003774 -9002222 .0001145 -.0000545 9000355 -9000392 9600225
-9OOOoO4 -9000033 -9000179 -600078 1 -9002985 -6010098 -9029745 -.0077139 -.0176260 -.0330955 -.0344728 .0351078 .2075588 .1782303 -.4MKK315 -.2437626 .4652686 -.6593986 .7423227 -.1508829 .1652286 .7440601 .0040987 .5674746 9011618 BOO1693 .0532988 -.0001288 -9035457 BOO1352 -.0910617 -.OCNIO874 -9004319
.OOOOWl .OOoOoO9 9000046 6000201 9000767 6002599 6007641 .0019874 6045271 Xl085507 9088326 -9089331 -6546454 -9461494 9637226 .1982615 .0319648 -.2573461 -.3809951 .0025149 .7277668 2974028 .1383130
79
TABLE 40-02. Zr
$6 gG g7 (8 $9 (10 Sll
cl2 213
cl4 515 (1~ 517 518 I19 520 (21
bF
(continued)
( 23s, 16p, 13d; 23 5 )
Orbital
2P
3P
4P
3d
4d
Energy
-83.36319
-12.99388
-1.38725
-7.40134
-0.25036
.0000632 BOO2758 .0014330 a057972 .0215938 .0701710 .1895976 .3613097 .3746360 .1466OO4 .0114505 .0022262 -.0008535 .ooo4645 -.0002040 .ooOO490
-.0000268 -.ocro1175 -.0006107 -Xl024889 -JO93613 -.0312274
.oooo092 .oooO406 .0002100 .0008604 JO32295 .0108497 .0306988 a635429 a639729 -.0565132 -.2336516 -.2378366 .1457412 .5293832 .4289902 .0872039
.0006714 AI023722 .0127595 .0471909 .1403043 .2882432 .3744321 .2861469 B998452 .0106753 .0010837 -.cm1159 .0000768
-.0001500 -BOO5258 -XI028617 -.0105843 -.0319870 -.0651107 -.0808795 -AI416585 XI949326 .2555725 .3723567 .3731985 .1792754
30592.763 10663.323 4070.3245 1684.7248 737.24828 331.93191 152.66157 70.218737 33.109464 15.715125 7.5247514 3.6685044 1.7801715 .86531917 A0059396 .16704819 .O6246848
-. 1794322 -.1828789 .1140736 .4965509 .4311868 a976405 .0038214 .ooo5931 -.0000215
59 Cl0 511 512 Cl3 Cl4
80 TABLE 41-01.
Nb
Nuclear charge No. of electrons
( 228, 14p, 12d; 22 < )
eD
S 22 4 1
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
41 41
P 14 3 0
D 12 1 4
Coupling coefficients K;* = -l.oooooooO K,M = -0.3OO00000 Kad 2 = -0.2OO00000
Total energy -3753.592883
51 52 53 54
SG SG
$7 5s 59 510 511 (12 513 514 $15 cl6 517
518 $19 520 521 522
= -0.05OOOOOO Kff
KY
Potential energy
= -O.~~OOOOOO
Kinetic energy
-7507.176320
Virial theorem
3753.583430
-2.OOOOO252
Orbital
1s
2s
3s
4s
5s
Energy
-685.44352
-96.97454
-17.24666
-2.53709
-0.21538
-.OOOOO23 -0000164 -0000875 -0003Q62 -0016883 -0064344 -.0213858 -.05QQo30 -. 1377597 -.2231674 -. 1277543 .3928856 .6382303 .1643249 0033860 0006383 0000434 -0002340 0001307 -0001147 .OOOOQ41 -.0000380
.OOOOO10 .OOOOO68 0000366 0001658 0007064 0026973 008QQ61 .0254616 .0598614 .1019575 0638948 -.2470725 -6061263 -0083185 .8700061 .3749788 -0032547 0099225 -0041984 0032445 -0027108 .0010259
11823269. 1978107.5 451145.65 125140.80 37477.305 12048.027 4196.1197 1592.3798 649.37170 279.27682 123.79233 55.732695 25.452240 11.495731 5.2555271 2.3959811 1.1195031 .493912Q6 .20294235 .07702735 04057574 .0251QOQl
.OOOOO72 0000514 0002744 0012433 0052723 .OlQQO23 0641251 el673461 .3258QQ3 .3812479 .1720076 OOQ4480 0026308 -0017385 0011094 -0007656 0004743 -0002532 0001386 -0001072 0000894 -0000342
-.OOOOOO4 -.OOOOO26 -0000141 -0000636 -0002717 -0010345 -0034657 -.0097801 -.0232364 -.0395082 -.0261535 .1043177 .2651439 .0132945 -.6352036 -.4759154 .6921666 .6884314 .0813164 -0052193 -0002682 -0014927
.OOOOOO1 .OOOOOO7
.0008939
0025162 .0101592 0068854 -.0274693 -0690880 -0054022 .1844754 .1391558 -.241QQO3 -.4004706 -.0565858 .6X0036 .2Q46642 .2806527
81
TABLE 41-01. Nb
Orbital Energy SG 12048.027 4196.1197 57 1592.3798 58 649.37170 29 279.27682 510 123.79233 511 55.732695 512 25.452240 513 11.495731 f14 5.2555271 fib 2.3959811 f1G 1.1195031 517 .49391296 fl8 .20294235 519 .07702735 $20
“D
( 228, 14p, 12d; 22 5 )
2P --88.82279
3P
4P
3d
4d
-14.08101
-1.55663
-8.32891
-0.30041
.0010285 a041515 .0218789 .0781430 .2187078 .3807088 .3740306 .1615036 .0169363 AI027528 -.ooo7117 XI002683
-JO02521 -.0010213 -xl053999 -.0194727 -.0550429 -a933477 -.0784663 .0596053 .2727948 .4041565 3626645 .1622443
-.0001506 .0015281 -.0006553 Jo77559 -a033744 .0304827 -.0133648 .1010835 -.0460181 .2569173 -.1225269 .4195743 -.2168866 .3055142 -SK@4734 .0588610 .3608641 .0019605 .5770112 .OOOO6O7 .2014586 .0001041 .0054704 - -.0000842 .0027928 .0000196 -a005355 .ooo3492
(continued)
.0000536 .0002311 .0012023 a047360 .0165050 a440303 .0797396 .0302336 -. 1688769 -.3153583 -.0022058 .5356096 .4946413 .1099048
f9 510
511 f12 fl3 514 515 SIG 517 518 f19 520
82 TABLE 41-02.
Nb
Nuclear charge No. of electrons
GD
( 23s, 10p, 13d; 23 $ ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
41 41
S 23 4 1
P 16 3 0
D 13 1 4
Coupling coefficients
K”” = -1.OOOWOOO K$ =-03OOOOOO0 K;”
Kt1 = -0~05~
Kf
= -0.05O00000
= -0.2OOOOOO0 ’
Total energy -3753.596265
21 52 53 54 25 SG
57 58
$9 510 511 512 513 514 515
Potential energy -7507.188930
Kinetic energy 3753.592670
Orbital
1s
2s
3s
Energy
-685.44392
-96.97482
-17.24702
-0000024 -0000189 -0001049 -0004664 -0017878 -.0060134 -.0179480 -.0471292 -.1072859 -.1879732 -.1931916 .1178234 .6129334 .4081605 .0387121 0073551 -0035434 -0019924 -0010998 0005038 -0002403 0000944 -0000198
.OOOOO10 .OOOOO79 0000439 0001952 0007479 0025218 0075430 .0200011 0462419 .0844006 0922889 -0650012 -.4714779 -.4472418 .4242753 .7800225 .1742604 0003994 0023680 -0004425 0001776 -0000822 0000144
12182794. 1807234.3 398498.53 108598.48 34098.671 11879.970 4521.0190 1849.3774 799.27769 361.03799 168.59846 78.855749 36.990845 17.498732 8.3541121 4.0309165 1.9002480 .89311428 .40224841 .16763313
06472807 .02671841 00773512
.OOOOO74 0000594 0003292 0014635 0055777 .0186076 .0539471 .1339372 .2667269 .3638805 .2522930 .0510774 0001611 0005370 -0003020 .0001040 -0000639 0000376 -0000168 .OOOOO79 -.OOOOO37 .OOOOO15 -0000003
Vi&l
theorem
-2.oooooo96
4s
-2.53741 -.OOOOOO4 -.OOOOO30 -0000168 -0000750 -0002870 -0009700 -0028957 -0077140 -.0178159 -.0329380 -.0360304 .0254831 .2043394 .2024144 -.2218618 -.7106172 -.1252154 .8265972 .4956192 .0288734 -0013943 -0026158 0001770
5s -0.21554 OOOOOO1 .OOOOOO8 .OOOOO43 0000193 0000739 0002501 0007455 0019904 0045872 0085213 0092681 -0064946 -.0538064 -.0529892 .0587292 .2122329 .0281738 -.3090255 -.3587912 .0739210 .7367659 .3842494 0031017
83 TABLE 41-02. Nb
Orbital Energy c5 (0 c7 $8 cg cl0 cl1 cl2 cl3 Cl4 515
cl6 517 $18 (19 (20 $21
GD
2P
( 238, 16p, 13d; 23 < )
3P
-88.82313 -14.08138
(continued)
4P -1.55694
34098.671 .OOOo571 -.0000245 .OOOOO87 11879.970 .0002512 -.ooO1081 .0000384 4521.0190 .0013140 -BOO5651 .0002000 AI055206 -xl023925 1849.3774 .0008500 .0207777 -.0090885 799.27769 AI032261 59 361.03799 a660700 -.0296570 .0105930 510 .1745573 -.0815637 168.59846 0292674 Sll .3481665 -.1737314 78.855749 AI632221 512 .3884873 -. 1950318 .0706509 513 36.990845 .1623917 .0875722 -.0474444 Cl4 17.498732 .0151793 .4926347 -.2393484 216 8.3541121 4.0309165 BOl6967 .4544286 -.2585146 SIG 1.9002480 -XI004848 II992513 .1791651 517 BOO2516 AI021588 .5758121 518 .89311428 .40224841 -.0001240 .0008519 .3824941 (19 .16763313 .0000297 -.0000894 a605787 $20 AI6472807 521
3d
4d
-8.32924
-0.30062
.0006461 a022464 .0115401 AI437128 .1348871 .2844184 .3804225 .2960519 .0972520 .0071215 .0012768 -.0003034 -mm 259 .-___
-.0001594 -.0005473 -.(I028579 -.0107948 -.0339452 -.0709477 -.0910338 -a453014 .1240661 .3101216 .3942934 .3221549 .1160162
84 TABLE 42-01.
MO
Nuclear charge No. of electrons
7S
( 229, 14p, 12d; 22 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
42 42
S 22 4 1
P 14 3 0
D 12 1 5
Coupling coefficients
K"" = -l.oooooooO & K;”
= -0.2OOOOOO0 = -0.2OOOOOO0
Total energy -3975.544588
51 52 53 54 s-5 SG 57 ss s9 $10 (11 512 $13 214 $15 516 517 51s (19 (20 (21 522
Kp
= -0.05714286
Potential energy
Kff = -0.05714286
Kinetic energy
-7951.079300
Virial theorem
3975.534710
-2.OOOOO249
Orbit al
1s
2s
3s
4s
5s
Energy
-721.20160
-102.85022
-18.58400
-2.76230
-0.22239
13866572. 2154844.8 525630.49 143732.83 43256.917 13846.178 4821.3870 1833.5938 747.78261 321.37487 142.16298 63.818412 29.159043 13.152845 5.9796892 2.7996702 1.2562819 .55250181 .23334567 69271792 .04923208 .02851634
6000068 9000470 6002397 .0011138 JO46839 .0178932 .0576307 .1525417 .3074489 .3877212 .2016052 .0157287 .0028275 -.0019334 .0013002 -BOO8916 9005327 -9003073 6001809 -.0001367 .0001012 -.0000339
-.OOOOO22 -.0000150 -6000765 -6003556 -.0015022 -6057888 -.0191854 -.0541686 -.1271873 -.2173857 -.1581164 .3267452 6607644 .2123307 .0013259 AI037663 -AI017852 6008236 -9004867 .0003557 -.ooo2668 .0000861
.OOOOOO9 .OOOOO63 9000322 BOO1499 BOO6324 .00244!49 .0081150 .0231817 .0553846 .0996253 .0779477 -. 1989850 -6083918 -.112X48 .8486420 .4340555 .0141801 9055738 -.0021740 .0017117 -.0012720 6004169
-.OOOOoO4 -.OOOOO25 -6000126 -.0000586 -.0002477 -6009553 -6031826 -6090718 -.0218694 -.0393479 -.0320556 .0850902 .2707499 Xl638201 -6089835 -.5395952 .6577086 .7172997 .08 19648 9037587 -.0071816 BOO3293
.OOOOOO1 .OOOOOO6 .OOOOO32 .0000150 9000634 6002441 6008147 6023181 6056072 .0100570 .0083147 -.0221974 -.0702664 -.0182579 .1740621 .1605145 -.2365721 -.3938450 -.0775064 .5084822 .3516551 .3419172
a5 TABLE 42-01.
se 57 58 $9 510 511 512 513 514 $15
MO
'S
( 22s, 14p, 12d; 22 < )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-94.44367
-15.28601
-1.72305
-9.28373
-0.35751
.0002997 .0013102 .0066619 .0264928 .0896276 .2371572 .4113730 -3320754 .0765713 II014867 .0008780 -.0003237 .OOOo992 -.0000346
-.0001300 -.0005685 -a029145 -.0117229 -a409179 -.1136777 -.2127821 -.1322084 .3206665 .5898225 .2282181 .0157587 .0002845 .0001726
.0000474 .0002046 .0010649 IN42426 .0150354 .0417173 .0801884 .0442527 -.1536993 -.3318868 -.0296474 .5423614 .4954267 .1160360
.0008673 JO35442 .019x65 .0707051 .2043456 .3778725 .3828907 .1706597 .0252986 -JO03136 a004745 -.0001439
-.0002315 -a009239 -.0051308 -.0188102 -.0557338 -a992622 -XI907742 .0593843 .2991945 .4118536 .3352867 .1459701
13846.178 4821.3870 1833.5938 747.78261 321.37487 142.16298 63.818412 29.159043 13.152845 5.9796892 2.7996702 1.2562819 .55250181 .23334567 a9271792
50 510 (11 $12 513 Cl4 515 ClG 517 518 S-19 520
TABLE 42-02.
MO
Nuclear charge No. of electrons
( 23s, 16p, 13d; 23 < )
‘S
S 23 4 1
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
42 42
P 16 3 0
D 13 1 5
Coupling coefiicients KG” = - l.oooooooo
= -0.05714286
K,M = -0.2ooooooo Kp K;d = -0.2OOO9009
Total energy -3975.548128
$1 52 $3 54 s5 SG c7 58 (0 ho Sll 512 513 $14 515 (16 $17 518 510 520 521 522 523
KY = -0.05714286
Potential energy -7951.093140
Kinetic energy
Vi&l
3975.545010
theorem
-2.OOOOOO78
Orbital
IS
2s
3s
4s
5s
Energy
-721.20209
-102.85058
-18.58450
-2.76286
-6.22269
13199363. 1971298.9 436018.07 118949.68 37286.743 12965.746 4935.2913 2019.9232 873.45085 395.32309 185.37786 87.229623 41.187978 19.659554 9.4646109 4.6000427 2.1920800 1.0362299 .46659753 .19536347 .07542775 .03139914 60945635
6000071 9000564 9003121 6013881 9053142 .0177592 .0515174 .1285658 .2587127 .3605726 .2633286 9600672 9001843 9998971 -9005409 9002570 -9001599 6000914 -9000433 9900203 -9600095 .oOOOO39 -9OOOOO8
-9009023 -6000180 -9000997 -6004433 -9017061 -9057489 -.0171430 -9451798 -.1033458 -.1835283 -. 1979320 .0832651 .5877382 4444216 .0545001 9072175 -6032494 9018473 -9010376 9004756 -9002301 9909905 -9000198
.OOOOO10 .0900076 9000420 6001868 9007187 6624273 9072538 .0192968 .0448131 .0827767 6948470 -9456657 -4432940 -.4871998 .3386264 .8104641 .2205139 6001654 9038589 -.0010471 9904825 -9992073 9000413
-9990004 -9000030 -9009164 -9000731 -9002808 -9009510 -9028356 -9075816 -.0175773 -.0329131 -.0376667 .0178557 .1955372 .2240139 -. 1745937 -.7216923 -.2139987 .8081832 .5466055 .0409702 -9020043 -9029597 9000979
.9OOOOOl .OOOOOO8 6000942 9000187 6000718 9902435 9007248 6019425 9944927 9084563 9096165 -9044667 -.0511734 -.0582370 9453342 .2134139 .0570308 -.3001029 -.3615795 .0352861 .6735589 .4600650 .0128223
87 TABLE 42-02.
MO
Orbital Energy
7S
( 23s, 16p, 13d; 23 g )
2P
3P
-94.44409 -15.28653
g5 37286.743 .0000534 cc 12965.746 a002359 (7 4935.2913 .0012317 $8 2019.9232 .0051831 $9 873.45085 .0195420 AI622151 (10 395.32309 .1651391 cl1 185.37786 .3353322 cl2 87.229623 cl3 41.187978 .3924134 .1805524 cl4 19.659554 .0203347 cl5 9.4646109 II017674 (16 4.6000427 cl7 2.1920800 -.OUO4461 1.0362290 (18 BOO2325 .46659753 $19 -.0001229 .19536347 (20 .0000280 .07542775 (21
(continued)
3d
4P -1.72359
-.0000231 .OOaoO84 -.0001024 .0000371 -.0005346 BOO1939 -JO22647 JO08225 -JO86223 .0031350 -.0281289 .0102734 -.0777030 .0285554 -. 1681428 AI625547 -.2015266 .0751719 .0539620 -.0344207 .468065 1 -.2322043 .4804884 -.2816176 .1202053 .1427435 .0032706 .5741704 a011649 .4061950 -.0001311 .0704512
SO
510 511 212 213 Cl4 Cl5 $16 517 (18 219 (20 521
4d
-9.28418
-0.35789
.0006080 .0021116 .0107733 a409934 .1271874 .2734901 .3780233 3065082 .1059703 JO87903 .0011825 -BOO3244 .0000965
-.ooO1611 -a005537 -XI028682 -.0108919 -.0344280 -.0736280 -.0977612 -.0539091 .1227058 .3243494 .4027039 .3074806 .1010950
88 TABLE 43-01.
Tc
Nuclear charge No. of electrons
GS
( 229, 14p, 12d; 22 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
43 43
S 22 5 0
P 14 3 0
D 12 1 5
Coupling coefficients &fd = -0.2OOOOOOO
Totirl energy -4204.784536
-758.94272
-109.06971
-20.13164
-3.15194
-0.23109
6.9728450
511 (12 513
516 s-17 ZlS 519 520 521 522
-2.OOOOO221
Energy
Sl5
S-10
Virial theorem
4204.775240
5s
(14
57
Kinetic energy
4s
552676.76 154323.11 46903.074 15123.945 5260.4124 1999.6331 817.43069 353.05104 157.53546 71.543682 33.074414 15.135558
ss 5s
-8409.559770
3s
2232207.9
SG
Potential energy
2s
14288049.
$5
Kfi = -0.05714286
1s
s-2
54
= -0.05714286
Orbit al
K”2
3.3049049 1.5004980 .67106803 .28824808 .11790683 96074963 .03026688
.0000969 9000476 .0002341 9010710 9044517 .0169909 .0551373 .1464541 .2977408 .3860460 .2165396 .0220495 9025087 -.0017054 9011748 -9008262 .00@4977 -9002877 .0001662 -9001119 .0000686 -9000189
-6000022 -9000152 -9000749 -9003427 -9014303 -9055049 -.0183611 -.0519106 -.1221972 -.2122098 -. 1714756 .2712839 6613111 .2624120 9037333 9058996 -9030810 9015847 -.0009322 9006215 -9003805 9001047
.OOOOOO9 .oOOOO65 9000317 9001454 9006062 .0023401 9078177 .0223503 .0535129 9975933 .0846775 -.1627941 -.5883879 -.2235448 .7871445 .5321383 .0281094 9071452 -9030796 9022670 -.0014024 9003888
-.oOOOOO4 -9000026 -.0000127 -9000580 -9002423 -9009341 -9031289 -9089373 -.0215525 -.0394164 -.0352758 .0706313 .2673067 .1187405 -.5469836 -.6512641 .5487326 .7973989 .1181820 9015578 -9018546 9007142
6090001 .OOOOOO7 9000032 9000148 9000618 9002380 9007988 9022763 9055122 .0100383 6091350 -.0184571 -9689992 -.0331366 .1563884 .1911026 -. 1924916 -.4012528 -.1351460 .3863556 .4796023 .3569292
TABLE 43-01. Tc
( 22s, 14p, 12d; 22 < )
(continued)
Orbit a.I
2P
3P
4P
3d
4d
Energy
-loo.40597
-16.69937
-2.04098
-10.44447
-0.54376
15123.945 5260.4124 1999.6331 817.43069 353.05104 157.53546 71.543682 512 33.074414 513 15.135558 $14 6.9728450 (15 Zlc, 3.3049049 MOO4980 517 .671O6803 518 .28824808 $19 .1179O683 (20 SC, s-7 58 SQ $10 511
‘S
.OOo2802 m12292 JO62560 .0247931 .0837076 .2220319 .3965680 .349o6o6 m59302 .OO24176 m14144 -Boo5993 mo2189 -moo701
-.OOo1225 .oooo46o -.OOo5383 mo1995 -.OO27572 .OO10365 -.01X%28 JO41226 -.0384485 .0145382 -.107o445 .04o4397 -.2057869 .0797780 -. 1552430 .0557533 .2637295 -.1318807 .5899597 -.3367532 .2781597 -.o94o759 .024ollO .5o9oooo .ooo6141 .5340761 .OOOo876 .1387639
BOO8117 .OO32784 210 .0175294 (11 I%45781 $12 .1889o98 513 .3619O74 514 .3898449 $16 .1924o88 $16 .0325777 517 -.ooo3131 518 BOO6243 $19 5-20 -.OOo1786 29
-BOO2433 -BOO9552 -HI52681 -.0192256 -.0578710 -. 1070698 -. lo63662 .O461780 .3114544 .4414936 .3193089 m73920
90 TABLE 43-02.
Tc
Nuclear charge No. of electrons
%J
( 23s, 16p, 13d; 23 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
43 43
S 23 5 0
P 16 3 0
D 13 1 5
Coupling coefficients -0.2OoOOOOO KY
Kf=
Total energy -4204.787656
Orbital Energy
Cl2
14226665. 2149170.8 480570.86 135627.84 43409.522 15149.590 5747.5449 2356.1501 1024.9442 463.11462 214.87002 100.81162
513
48.297999
Sl 52 53 54 s5 SG
57 58 59 Cl0 511
$14 (15 $16 517 $18 (19 520 (21 522 523
23.540050 11.501067 5.6535190 2.7721896 1.3260509 HI984153
.26243693 .10417019 .04441152 .02016458
= -0.05714286
Potential energy
Kdn = -0.05714286 4
Kinetic energy
-8409.573200
18
-758.04290 a000068 .0000537 .0002873 JO12184 .0046213 .0155956 .0457051 .1143799 .2360967 .3559074 2Q29728 .0793275 .0014579 .0010048 -.0005457 .0002442 -.0001581 .OOoO886 -.0000421 .0000206 -.0000103 .OOOOO52 -.OOOOO16
Virial theorem
4204.785540
2s -109.06975 -.OOOOO22 -.0000172 -.0000919 -.0003900 -.0014850 -.0050537 -.0151656 -.039Q303 -XI922416 -.1739871 -.2OQ1742 .0219886 .5233385 .5064383 &X6792 a060148 -JO13758 .0009254 -.0006385 a002955 -.0001538 .0000786 -.OOoO240
3s -20.13179
-2.oooooo50
4s -3.15215
.OOOOOO9 -.OOOOOO4 .OOOOO73 -.OOOOO29 .0000389 -.0000155 .0001654 -.0000661 a006297 -.0002513 .0021472 -.00085QO JO64578 -.0025775 .0171433 -a068764 .0401565 -.0160768 .0784502 -.0318091 .1000295 -XI405586 -.0118221 a040454 -.3767168 .1686484 -.5365435 .2501387 .1463988 -a386404 .8242349 -.6734845 .3426738 -.4311772 .OOQO556 .6855385 al57506 .6919638 -.0018342 .0871489 .0009854 -a019783 -.0004987 .00057 19 .0001518 -.0001024
5s -0.23122 .OOOOOO1 .OOOOOO7 .OOOOO40 .0000169 .OoOO64O .0002193 .0017570 .004OQ46 -0081499 .0103175 -.0008771 -It440869 -SW6218 .0159822 .1978766 .1220617 -.24X2007 ~3831108 -.0872303 .5210639 .5842720 .1054089
91 TABLE 43-02. Tc
( 23s, 16p, 13d; 23 < )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-100.40607
-16.69954
-2.04118
-10.44459
-0.54392
-.0000195 -.0000854 -JO04546 -.0018942 -a072592 -.0243000
.OOOOO73 .0000317 .0001702 .0007061 Al027223 SQ .OOQ1128 510 .0267367 (11
43409.522 (6 15149.590 57 5747.5449 c8 2356.1501 $9 1024.9442 flu 463.11462 214.87002 gll 512 100.81162 48.297999 513 cl4 23.540050 11.501067 515 I’l‘j 5.6535190 2.7721896 cl7 518 1.3260509 mQ84153 Cl9 .26243693 220 .10417019 521 55
GS
.0000446 .0001954 .0010376 .0043064 .0163315 .0535514 .1495252 .31155OQ .3914638 .2181678 .0351155 .00215Q6 -a0029 10 .0001930 -.0001206 .0000262
-.1561280 -.2060482 -.0116716 .4005703 .5220550 .1797030 .0104754 .0013345 -.0001438
.0798346
-.0066376 -.2017375 -.3135770 .0319324 .5404268 .4785549 .1078001
.0004870 .0017432 .0091998 .0355036 f12 .lOQ1712 513 .2447282 514 .3663831 Sl.5 .32Q8706 510 .1363168 517 .0177933 518 BOO8421 (19 -.0000434 520 .0000240 hl
-.0001436 -.0005171 -XI027284 -.0106124 -.03X+825 -.0744615 -.1068159 -.0776019 0347881 .3277162 .4289515 .2982926 .0761956
TABLE Symmetry species Number of basis functions Number of closed shells Open-shell occupation
Kg
= -0 08571429
K;”
= -0.08571429 ’
Total energy -4441.534381
Sl 52 ss 54
SC, SG $7 sa f9 510 511 512 513 514 516 SlG 517 518 519 520 521 $22
K,dd = -0.01449396
KY
Potential energy -8883.058660
S 22 4 1
P 14 3 0
D 12 1 7
= -0.00283215
Kinetic energy
Virial theorem
4441.524280
-2.OOOOO227
Orbital
1s
2s
3s
4s
5s
Energy
-795.51290
-115.15849
-21.41347
-3.25671
-6.22219
14091449. 2354967.8
.OOOOO70 .0000490 543769.35. .0002572 152463.24 .0011509 46026.234 JO48481 .0183358 14846.296 5160.8639 .0597408 1950.9690 .1580570 .3137735 795.00657 342.56512 .3843855 152.67305 .1915150 69.255617 .0146255 31.885356 .0024633 14.545473 -6016735 .0010950 6.7169672 -6007708 3.0906056 9004807 1.4614197 hi938028 -9002564 9001397 .27154305 -6000961 .10666577 9000611 .05584831 .02732303 -9000164
-6000022 -6000157 -.0000824 -XI003689 -6015613 -.0059564 -.0199899 -.0565440 -.1315118 -.2x%953 -.1497185 .3387330 .6539314 .2065707 6026225 6028529 -6013714 9005145 -6002826 6001843 -6001192 9000299
.OOOOOlO .OOOOO67 6000351 .0001574 9006660 .0025466 6085709 .0245034 .0581667 .1021407 .0756611 -.2129953 -.6143812 -.1085383 .a719713 .4298393 -.0022182 .0125195 -9054244 9037916 -.0024065 9006455
-.OOOOoO4 -9000027 -6000142 -6000633 -6002688 -6010247 -6034648 -6098743 -.0236975 -9415307 -.0323863 6947817 .2823463 6689324 -.6728767 -.5401299 .7140291 .6912434 XI908961 -9045471 6012422 -.0010140
.OOOOOO1 .OOOOOO6 6000034 9000151 6000642 6002441 .0008273 6023524 .0056691 6098932 JO78641 -.0231294 -6682919 -.0188164 .1813151 .1478083 -.2386262 -.3470406 -.0781642 .3815274 .4850022 .3185392
93
TABLE 44-01. Ru
5G
57 (8 $9 510 (11 512 513 514 515 (16 517 <18 Cl9 520
5F
( 22s, 14p, 12d; 22 5 )
Orbital
2P
Energy
-106.23904
14846.296 5160.8639 1950.9690 795.00657 342.56512 152.67305 69.255617 31.885356 14.545473 6.7160672 3.0906056 1.4614197 64938028 .27154305 .x%66577
.0003140 .0013881 .0071024 .0280664 ma37393 .2416747 .4102445 .3248484 .0732126 BO19097 BOO4934 -.0001740 .0000141 -.0000125
(continued)
3P
4P
3d
4d
-17.84832
-2.10086
-11.34294
-0.41246
-BOO1387 -.0006112 -.0031640 -.0126219 -AI436509 -.1180515 -.2168702 -. 1262261 .3285873 .5948113 .2199611 JO67454 a033437 -BOO5621
.0000525 a002294 .0012000 JO47619 .0x6704 a451965 .0850096 .0436225 -. 1676314 -.3511995 -.0081415 .5582302 .4835580 .1059583
.ooo9779 m394-46 .0208163 .0751326 .2136630 .3816898 .3794512 .1567358 .0145089 AI028320 -BOO6280 .0003182
-JO02844 -.0011568 -JO61036 -.0223276 -A%41123 -.1121639 -AI921536 .0879563 .3264823 .4156285 .3065914 .1168072
$9
$10 Sll $12 513 514 515 (16 517 $18 Cl9 520
94
TABLE 44-02.
Ru
Nuclear charge No. of electrons
( 238, 16p, 13d; 23 < )
&F
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
44 44
S 23 4 1
P 16 3 0
D 13 1 7
Coupling coefficients K;” = -1 .oooooooo K,dd = -0 08571429 KG” = -0:08571429
Total energy -4441.537781
51 52 53 54
55 se 57 ss 59 510 s-11 512 513 s-14 216 216 517 (18 $10 s-20 521 522 523
K’“’ 2
=
-0.01449396
Potential energy
KY
= -0.00283215
Kinetic energy
-8883.072690
Vi&d theorem
4441.534910
-2.OOOOOO65
Orbital
1s
2s
3s
4s
5s
Energy
-795.51319
-115.15865
-21.41372
-3.25695
-0.22233
14788507. 2394720.1 544446.68 147260.44 44417.611 14828.076 5485.1107 2236.6366 977.06149 444.35044 208.24925 98.241824 46.527772 22.169445 10.537567 5.0817938 2.3865885 1.1357500 .52890788 .23599513 .09564280 .04870824 62627594
9000067 9000482 9002637 9012231 9049887 .0175262 .0517298 .1264172 .2523852 .3589968 .2695579 9640280 9005220 .6668342 -9005011 .0002362 -9001532 6000981 -6060541 6000295 -6000185 9000119 -6066037
-.OOOOO21 -6000154 -9000845 -9003921 -9016064 -9056946 -.0172633 -.0446020 -. 1007868 -.1821042 -.2008884 9687483 .5812575 .4608124 .0557399 6076525 -9040878 XI626075 -9016485 9008964 -6005739 9003668 -9001154
.OOOOOO9 -.oooooO4 -6000027 6000360 -6000145 .0001673 -9000675 .0006854 -9002759 6024344 -9009825 9073997 -6029800 .0192901 -6078097 9442712 -.0178872 .0830971 -.0340576 9975590 -.0399305 -.0384062 .0152999 -.4412731 .2010830 -.5123371 .2449550 .3601440 -. 1966763 .8281410 -.7958348 .1911215 -.1088150 6005451 .8428188 6026426 .4717050 -.0004164 9449276 9002092 -6025734 -9001103 9005717 -6008745
.OOOOOO1 6006006 6000035 9000161 9000658 9002345 9007105 9018659 9042666 9081522 9095301 -9035994 -9489817 -.0598394 6487050 .2200213 .0202376 -.2994693 -.2872056 -6097579 .4645325 .4350580 .2623255
95
TABLE 44-02. Ru
55 &j g7 58 $_I Cl0 cl1 cl2 g13 514
cl5 cl6 cl7
518 $19 520 521
“F
( 238, 16p, 13d; 23 < )
Orbital
2P
Energy
-106.23928
44417.611 14828.076 5485.1107 2236.6306 977.06149 444.35044 208.24925 98.241824 46.527772 22.109445 10.537567 5.0817938 2.3865885 1.1357500 .52890788 .23599513 AI9564280
.0000472 .0002320 LXX2340 XI051079 .0189043 .0606312 .1622624 .3304981 .3950438 .1874524 .0198939 II020898 -JO08225 .0004410 -BOO2340 .0000585
(continued)
3P
41,
3d
4d
-17.84859
-2.10108
-11.34318
-0.41264
-.0000208 -.0001022 -JO05448 -XI022673 -.0084817 -.0278449 -.0776338 -. 1684368 -.2071161 .05 10505 .4900812 .4775581 .1022843 .0020467 AI010772 -.0000559
.OOOOO78 .0000387 .0002051 .0008579 JO32034 $9 .0105938 510 .0296578 511 a653444 $12
.0006128 .0021111 .0108696 .0412367 .1291952 .2835299 .3914064 2968361 .0877084 .0044Q58 .0016940 -.0003600 BOO1984
-.0001808 -.0006061 -AI032190 -.0120767 -.0388754 -.0842586 -.1124918 -.0440577 .1762133 .3549940 .3682957 .2589901 AI938538
513
-.0349008
$14
-.2894991 .2155015 .5807419 .3508471 .0645236
510 517 518 f19 $20 521
96
TABLE 45-01.
Rh
Nuclear charge No. of electrons
Coupling
Symmetry Number of Number of Open-shell
45 45
K$f
= -0.00663265
= -0.05OOOOOO
Total energy -4685.876296
51 52 53 54 $5 SC s-7 (8 SQ 510 511 s-12 $13 $14 515 SlG b17 518 519 520 s-21 522
S 22 4 1
P 14 3 0
Vial
theorem
species basis functions closed shells occupation
D 12 1 8
coefficients
KI;” = -l.oooooooO K,? = -0.05OOOOOO Kid
( 22s, 14p, 12d; 22 < )
*F
Potential
energy
Kf” = 0.00229592
Kinetic energy 4685.864910
-9371.741210
-2.OOOOO243
Orbital
18
2s
3s
4s
58
Energy
-834.03865
-121.56309
-22.87892
-3.50314
-0.22123
16598539. 2571618.5 618919.41 166285.03 49005.430 15527.556 5380.5448 2058.0505 847.32797 368.64912 165.47462 75.279789 34.757430 15.881532 7.3258019 3.4487385 1.5759169 .69925083 .30190200 .12316796 .06243909 .02987049
.OOOOO64 .0000452 BOO2344 .0011259 .0048203 .0185710 .0595364 .1547534 .3066563 .3815450 .2015575 .0178417 AI024638 -.0017037 .0011496 -BOO7984 .0004827 -BOO2762 .0001590 -.0001030 .OOOO6O5 -.0000161
-.OOOOO21 -.0000145 -.0000753 -.0003615 -JO15548 -.0060442 -.0199607 -.0554213 -. 1281986 -.2156056 -. 1594689 .3092796 .6596872 .2302736 AI022168 .0042060 -.0021519 .0010161 -BOO5908 BOO3744 -BOO2213 .0000574
.OOOOOO9 .OOOOO62 .0000323 .0001552 .0006669 .0026002 .0086045 .0241725 .0569533 .1008209 .0803318 -.1924325 -.6141632 -.1551072 .8561516 .4564799 .0121694 .0082086 -a034730 II023456 -.0013744 BOO3668
-.OOOOOO4 -.OOOOO25 -.0000132 -.0000632 -BOO2724 -.0010592 -AM35203 -JO98617 -.0234812 -.0415130 -.0346529 .0865596 .2858377 .0934648 -km4364 -.5644260 .7037089 .6961483 a0846869 .0034682 -AI026748 .0004011
.OOOOOO1 .OOOOOO6 .OOOOO30 .0000145 .0000624 BOO2423 .0008067 AI022555 BO53900 a094972 AI080524 -.0202485 -X%64658 -.0236732 .1707702 .1490805 -.2302334 -.3201083 -AI957268 .2992984 .4973520 .3895820
97 TABLE
45-01. Rh
Orbital Energy
15527.556 (7 5380.5448 58 2058.0505 50 847.32797
( 228, 14p, 12d; 22 5 )
4F
2P
3P
-112.38557 -19.17888 BOO3172 .0013904 .0069416 .0270636 .0895004 .2328924 .4049469 .3350868 .0819733 a017344 BOO8917 -BOO3914 .0001095 -.0000424
(continued)
3d
4P -2.29043
-.0001408 .0000543 -.0006183 .0002353 -.0031093 .0012001 -.0122792 JO46994 -.0418826 .0162727 -. 1145754 .0445054 -.2147949 .0857062 -.1404177 .0502099 .3112790 -.1614102 .5983188 -.3632714 .2305622 -.0144217 .0142773 .5712585 .0011785 .4727742 .0000370 .1062899
-12.42062
59
s-10 Sll 512 513 514 S-15 $16 s-17 518 519 i-20
.0009571 .0037615 .0198495 .0724753 .2079241 .3817423 .3814891 .1579523 .0196452 .0006390 BOO3820 .0000621
4d -0.44961
-.ooo2925
-.0011322 -.0060982 -.0222580 -a652923 -.1159658 -AI998067 .0941472 3477059 .4074709 .2861752 .1171365
TABLE 45-02.
Rh
Nuclear charge No. of electrons
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
45 45
Coupling coefficients 88 =- l.oooooooO $d = -0.05OOOOOo $d
( 238, 16p, 13d; 23 < )
“F
Kti
= -0.00663265
= -0.05OoOOw
Total energy -4685.879850
51 $2 53 54 55 SG 57 ss Se 510 Cl1 512 513 (14 215 $16 517 518 Cl9 520 521 $22 523
S 23 4 1
P 16 3 0
D 13 1 8
Vi&l
theorem
K4& = 0.00229592
Potential energy
Kinetic energy
-9371.757590
4685.877740
-2.OOOOOO45
Orbital
18
2s
38
5s
Energy
-834.03904
-121.56337
-22.87932
-0.22148
15581052. 2503056.7 581823.29 159532.46 47607.979 15845.942 5829.1473 2367.3061 1037.3784 473.16742 221.43804 104.68967 49.702241 23.656352 11.284409 5.4513874 2.5604009 1.2181534 .57817472 .25918033 .10745835 .05686509 .02896991
.OOOoO67 .0000481 .0002511 .0011775 JO48689 .0171289 .0511596 .1249493 .2481863 .3577527 .2744717 a666792 .0010872 .0006040 -a003373 BOO1247 -.0000815 .oooo541 -.0000293 .0000162 -.OoOO104 .OOOOO63 -.OoOOO17
.OOOOOO9 -.OOOOO21 -.OOoO154 .OOOoO66 .0000346 -.0000806 BOO1623 -.0003782 BOO6738 -.0015702 a023971 -AM55752 .0073676 -.0170885 -a441393 .0191983 a437150 -a989550 .0828795 -. 1807305 a991747 -2031194 .0583951 -.0328569 -.4341996 .5724111 -.5272549 .4727028 AI604848 .3434289 AI076902 .8394163 -XI041852 .1963747 .0004367 .0027584 -.0017944 .0028509 BOO9872 -BOO4463 -.0006497 JO02304 -.0001129 a003974 .0000271 -.0001086
-.OOOOO27 -.0000141 -BOO2746 -.0030030 -.0078688 -.0178742 -.0343957 -a410745 .0x30405 .2005356 .2555140 -.1893018 -.8195197 -. 1003863 .8415242 .4629970 .0557889 -XI069218 .0039800 -.0014546
.OOOODO1 .OoOOo06 .OOOOO32 .0000152 .0000629 a002244 BOO6875 .0018040 a040934 .0079034 XI094172 -.0029436 -XI468860 -.0600232 II451176 .2175135 .0159105 -.2861646 -.2610833 -.0389001 .3792896 .4351518 .3550723
99 TABLE
45-02.
Orbital Energy
(5
co c7 <8 gg cl0 cl1 f12 513 cl4 $15 cl6 cl7 $18 (19 520 (21
Rh
4F
( 238,16p,13d;23 5 )
2P 3P 4P -112.38594 -19.17931 -2.29087
(continued)
3d
4d
-12.42100 a.44996 47607.979 .0000454 -.0000201 .OOOOO77 15845.942 BOO2259 -.0001003 .0000385 5829.1473 AI012106 -.0005385 .0002061 2367.3061 a050374 -.0022523 BOO8654 1037.3784 .0183917 -.0083128 .0031913 s9 .ooo6o49 -BOO1853 473.16742 .0594189 -.0274782 .0106176 510 XI020878 -BOO6243 221.43804 .1598370 -.0770207 .0299x@ 511 .0107740 -.0033141 104.68967 .3262926 -.1674316 AI659880 f12 A3408435 -.0124485 49.702241 .3961171 -.2099035 .0828637 Cl3 .1283449 -AI401567 23.656352 .1930457 .0428720 -.0321562 $14 .2837816 -.0878546 11.284409 .0213159 .4889738 -.2646557 f15 .3937148 -.1176156 5.4513874 .0020737 .4826409 -.2984567 00 .2959041 -.0432264 2.5604009 -BOO8396 .1032636 .2286150 217 .0852406 .1927645 1.2181534 .0004508 .0020188 .5772171 518 .0038557 .3594233 .57817472 -BOO2479 .0011626 .3429206 519 AI018574 .3590351 .25918033 .OOOO6O2 -.0000430 .0676754-520 -.0003208 .2492794 .10745835 .0002313 .0883703 521
100 TABLE 46-01.
Pd
Nuclear charge No. of electrons
lS
-4937.917349
52 53 s-4 s5 SG 57 S-8 SQ S-10 (11 $12 513 514 515 f1G 517 518 519 520
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
46 46
Total energy
51
( 2Os, 15p, 13d; 20 < )
Potential energy -9875.824480
S 20 4 0
P 15 3 0
D 13 2 0
Virial theorem
Kinetic energy 4937.907130
-2.OOOOO207
Orbital
1s
28
3s
4s
Energy
-873.31524
-127.96633
-24.20881
-3.58690
8553762.2 1329108.7 311297.31 83981.601 25203.267 8374.9501 3115.8065 1269.8565 554.16094 252.44571 115.96035 54.037809 25.316302 11.861372 5.6427264 2.5989468 1.2101536 .56105793 .24625856 QQ587166
.0000154 .0001108 .0005887 AI027582 .0112930 .0386924 .1074108 .2350279 .3622457 .3054728 .0831QOl 6004158 .0013956 -.0008450 .0004481 -BOO2754 .0001664 -.0000832 6000322 -.OOOOO74
-.OOOOO49 -.0000356 -.0001893 -.0008893 -&JO36634 -.0128081 -.0372734 -.OQ10580 -.1752702 -.2170418 .0230219 .5684OQ8 .4957678 Al630237 .0072233 -.0039787 .0024105 -.0013655 .0005279 -.0001240
.OOOQo21 .0000154 .0000817 BOO3837 SKI15823 .0055452 .0162520 .0402911 .0802437 .1057368 -.0131824 -.4260402 -.5547729 .3594911 .8533982 .1693114 JO24458 .0008549 .0003671 -.0000870
-.OOOOOOQ -.OOOOO63 -.0000335 -.OQO1574 -BOO6503 -AI022751 -.0066Q66 -.0165806 -.0334469 -.0441080 6047368 A974642 .2718741 -.2039QQ3 -.8577826 -6003617 .8698981 .3956618 .0387691 -BOO7872
101
TABLE 46-01. Pd
ss (6 f7 c8 $9 <1o (11 cl2 cl3 cl4 cl5 flG cl7 $16 $19 520
‘s
(2os,
15p, 13d; 20 < )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-118.53090
-20.37400
-2.32970
-13.36320
-0.33566
-.0000666 -BOO3308 -AI016948 -.0069870 -.0242375 -.0726119 -. 1667709 -.2188118 .0344826 .5078109 .4815571 .0893599 .0018292 BOO7790 .0000899
.0000258 JO01275 BOO6567 .0027008 .0094403 .0283861 .0662638 AI871020 -.0286504 -.2806129 -.2957301 .2860266 .5851703 .3032167 .0532427
.0004473 .0017841 a096119 .0391779 .1270359 .2905652 A065796 .2913882 .0741385 .0018019 .0014335 -AI004780 .0001425
-BOO1362 -BOO5234 -a029294 -.0117642 -.0393394 -.0887777 -. 1203396 -.0318495 .2188391 .3666672 .3390078 .2440485 .1030307
25203.267 8374.9501 3115.8065 1269.8565 554.16094 252.44571 115.96035 54.037809 25.316302 11.861372 5.6427264 2.5989468 1.2101536 .56105793 .24625856 LB587166
a001493 BOO7383 .0037745 .0153790 .0523054 .1503060 .3244241 .4075263 .2046176 .0211703 .0024471 -AI011758 a006284 -.0003341 .0000847
58 59 510 511 $12 513 514 (15 SlG 517 518 519 (20
102 TABLE 46-02.
Pd
Nuclear charge No. of electrons
Coupling
3D
46
-4937.891608
Orbit al Energy
h f4 s5 SG 57 $8 SQ 510 (11 512 $13 (14 515 510 517 518 $19 520 (21 (22 523
S
P
D
23
16
13
4
3
10
1
9
coefficients
Total energy
sz
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
46
K;” = -l.oooooooO Kf = -0.02222222 Kid = -0.02222222
51
( 239, 16p,13d;23 < )
17090811. 2611783.6 621215.12 169252.61 51072.209 16996.788 6234.2567 2524.7479 1103.0835 502.56831 235.39531 111.47148 53.030265 25.306381 12.107568 5.8711374 2.7720049 1.3201747 .62027254 .28193Q63 .11327931 .05876255 .02788QOO
Kp
= 0.00070547 K4dd = 0.00070547
Potential
energy
-9875.777680
1s
2s
Kinetic energy
Virial theorem
4937.886070
38
-2.OOOOO112
4s
-873.48144 -128.13829 -24.38214 -3.75281 .OOOOO65 -.OOOOO21 .OOOOOOQ -.OOOOOO4 .0000475 -.OoOO153 .OOOOO66 -.OOOOO27 .0002451 -.0000788 .0000340 -.0000140 .0011495 -.00036QQ .00015Q6 AI046875 -.0015140 a006534 -.0002691 .0166492 -AI054267 .0023458 -.OOOQ687 .04QQ4OQ -.0166947 .0072375 -AI029823 .1228336 -AI433940 .0189722 -.00785Q6 .2456978 -.OQ77975 .0434354 -.0179565 .3566675 -.17943OQ .0826678 -.0346741 .2782674 -.2046543 .1004264 -XI420770 .0702632 0477425 -.0271149 .0107388 .0011828 .5632015 -.4266257 .lQQ1619 BOO7240 .4836461 -.5407555 .26566Q4 -BOO4205 AI664970 .31QQ587 -.1781856 .0001803 .0074512 .84Q6375 -.8345841 -.0001172 -.003Q603 .2071830 -.1153430 .0000757 .0025580 mOQ843 AM76844 -.0000415 -.0016601 .0030508 .4698331 .OOCNl223 mO88QO -.00054cKl .0516830 -.0000132 -.0005395 AI002780 -.0031602 .OOOOO77 .0003163 -.0001405 .0020864 -.OOOOO20 -.0000810 .0000325 -.0005914
5s -0.22091 .OOOOOO1 .OOOOO31 .Ocm145 .0000591 .0002129 BOO6547 .0017282 .0039427 JO76425 .OOQ2459 -.0022QQl -AM46917 -.0597973 .0404970 .2128602 .0173635 -.2723383 -.25151Q4 -.0378181 .3259208 .5004836 .3344645
103 TABLE 46-02. Pd
( 23s, 16p, 13d; 23 < )
3D
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-118.70171
-20.54638
-2.48377
-13.53413
-0.48993
.ooo5957 .0020661 .0X%381 .0404198 .1272943 .2827875 .3944457 .2958620 .0845610 .0041690 JO18971 -.0001662 JO02447
-XI001893 -II006368 -JO33928 -.0127283 -.0412775 -.0905672 -.1223898 -.0426446 .1997690 .3712227 .3543757 .2396352 .0818418
c6 51072.209 $6 16996.788 c7 6234.2567 $j 2524.7479 c0 1103.0835 cl0 502.56831 511 235.39531 cl2 111.47148 g13 53.030265 cl4 25.306381 cl5 12.107568
.0000434 .0002171 a011706 a049021 .0180095 .0582533 .1570418 .3224408 .3968024 .1986329 .0230549 XI020635 -JO08347 .0004316 -.0002440 .0000599
-.0000194 -.0000970 -.0005243 -.0022069 -II081955 -.0271192 -.0761684 -.1665219 -.2123242 .0337385 .4843936 .4887422 .1069802 JO24870 .0011829 -.0000308
.OOOOO75 .0000378 .0002034 .0008603 .0031896 .0106314 .0299931 .0666031 .0850583 -.0284479
59
510 511 512 513 514 $15
-.3065856 .2264219 .5846753 .3415727 .0655740
$16 517 (18 s19 520 521
104 TABLE 47-01.
Ag
Nuclear charge No. of electrons
2S
( 225, 14p, 12d; 22 $ ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
47 47
S 22 4 1
P 14 3 0
D 12 2 0
Coupling coefficients
K;” = -1.OWOOOOO
Total energy -5197.692806
$1 52 53 54 s5
se 57
ss $9 510 511 512 513 $14 $15
SlG 517 Cl8 $19 520 521 $22
Potential energy -10395.37399
Kinetic energy 5197.681110
Orbital
1s
2s
38
Energy
-913.83468
-134.87782
-25.91710
16271074. 2574088.2 642468.22 180895.52 55389.495 17810.530 6159.5953 2326.6815 944.32493 406.70812 181.85050 82.896215 38.444742 17.694315 8.2347512 3.8955841 1.7973011 .80439550 .35269722 .14710100 .07064816 .03108182
.OOOOO73 .0008494 9002414 9010882 .6045131 .0173955 .0568105 .1518143 .3071186 .3854032 .2038592 .0182612 9025023 -9017467 9011859 -6008251 .0605026 -9002881 9001637 -9000960 9000498 -9000126
Virial theorem
-9000023 -.0000159 -9900778 -9014604 -9056772 -.0190725 -.0543737 -.l.282057 -.2177220 -.1617581 .3055519 .6581874 .2354811 9028643 9041202 -9021634 .0010156 -9005849 9003359 -6001734 .oooo440
.OOOOO10 .Ooow69 9900337 6001521 .0006331 .0024681 6083092 .0239570 .0575691 .1028813 .0825805 -.1931157 -.6197128 -.1685172 .8635535 .4611589 .0117192 .0090991 -9038152 9023359 9003040
-2.OOOOO225
4s -4.00072 -.OOOOOO4 -.OOOOo29 -9000140 -6000632 -9002640 -.0010260 -9034697 -6099746 -.0242277 -6432465 -.0364319 .0890584 .2951888 .1052591 -.6976687 -.5647270 -7231533 6826431 9904340 .0017903 -9005647 6003938
9000133 .0000554 .0902152 9007290 .0020919 9050987 .0090736 .0977614 -.0191134 -9629694 -.0244467 .1656554 .1351910 -.2165959 -.2760095 -.1061388 .2001902 .5346428 .4391503
105 TABLE 47-01. Ag
$j (7
$a $9 glo cl1 cl2 g13 g14 cl5 (16 517 fl8 519 520
2S
( 228, 14p, 12d; 22 c )
(continued)
Orbit al
2P
3P
4P
3d
4d
Energy
-125.18094
-21.94469
-2.67607
-14.67750
-0.53677
-.0001314 -JO05862 -.0030356 -.0123120 -.0425342 -.1164913 -.2173828 -. 1424765 .3115973 HI13058 .2278588 .0137111 .0014904 .0000215
.0000520 a002293 .0012022 .0048418 .0169648 .0465221 .0891391 .0524092 -. 1682298 -.3794826 JO08276 .5815002 .4591215 .1042889
17810.530 6159.5953 2326.6815 944.32493 406.70812 181.85050 82.896215 38.444742 17.694315 8.2347512 3.8955841 1.7973011 JO439550 .35269722 .14710100
mO2920 .0013005 .0066888 .0267686 .0896608 .2332592 .4037158 .3345418 .0830837 .0018527 X08245 -.0003966 -0000996 -.0000423
$9
510 $11 512 513 514 515 $10 217 518 519 520
a009568 -.ooo3089 .0039061 -.0012498 .0204609 -NJ66512 .0745899 -.0243385 .2119154 -.0705608 .3852672 -.1244301 .3782371 -. 1013625 .1488527 .1164346 .0165335 .3677428 Jo04934 .4002938 .0000405 .2633617 .OOOOO10 .1028270
106
TABLE 47-02.
Ag
Nuclear charge No. of electrons
2S
( 239, 16p, 13d; 23 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
47 47
S 23 4 1
P 16 3 0
D 13 2 0
Coupling coefficients
K,“,” = -l.oooooooO
Total energy -5197.696537
Sl h 53 54
55 SG 57
$8 SQ $10 511 f12 513 fl4 515 $16 517 518 $19 $20 521 522 S-23
Potential energy -10395.39000
Kinetic energy 5197.693460
Orbital
1s
2s
3s
Energy
-913.83535
-134.87833
-25.91772
18102926. 2770414.6 661599.20 180971.93 54648.074 18162.384 6638.0735 2679.7182 1169.6753 533.12698 249.95788 118.30149 56.517240 27.018576 12.941651 6.2887484 2.9735206 1.4162273 .67412523 .30639943 .12397705
96283584 .02869985
9000064 6000466 9002382 9011142 9045482 .0162273 9490206 .1210689 .2428728 -3551384 .2821473 .0739318 9010820 9009563 -.0005759 9002841 -9001846 9001197 -9000676 9000354 -.0000202 9000112 -.OOOOO28
Virial theorem
-9000021 -9000150 -9000767 -9003591 -9014712 -9052970 -.0163998 -9427918 -9965232 -.1779990 -.2059498 .0372747 .5537511 .4946726 .0722989 9072349 -.0038245 .0025100 -.0016476 BOO8636 -9005016 9002802 -moo695
.OOOOOO9 .OOOOO65 9000333 9001558 9006382 9023014 .0071467 .0188016 9430879 .0823674 .1015331 -.0214370 -.4187772 -.5539468 .2996884 .8598405 .2149666 .0010843 9032933 -9005860 9002967 -9001463 9000311
-2.OOOOOO59
4s
-4.00136 -.OOOOOO4 -9000027 -9000138 -9000649 -9002654 -9009596 -6029729 -9078645 -.0179817 -.0348887 -9429410 .0083062 .1975488 .2750136 -.1676182 -.a526599 -.1172282 .8438126 .4695359 9602056 -6057029 9037079 -9007670
5s -0.21992 .OOOOOO1 .OOOOOO6 .OOOw29 9000136 9000557 9002016 9006241 9016534 9037756 II073523 9090252 -9016878 -9423806 -.0592380 .0364271 .2078539 .0160755 -.2570722 -.2325656 -.0562480 .2736670 .5225338 .3657404
107 TABLE 47-02. Ag
( 23s, 16p, 13d; 23 5 )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-125.18153
-21.94534
-2.67670
-14.67810
-0.53728
.0005913 .0020255 .0105676 .0400308 .1260297 .2825323 .3961588 .2958189 .0830089 .0034090 .0014490 -.0064729 .0001392
-ml01922 -.0006401 -JO34489 -.0129214 -XI418635 -.0928538 -. 1259250 -XI419129 .2113084 .3740321 -3482830 .2343025 .0757501
54648.074 18162.384 6638.0735 57 2679.7182 $6 1169.6753 s9 533.12698 510 249.95788 511 118.30149 (12 56.517240 513 27.018576 514 12.941651 Cl5 6.2887484 SlG 2.9735206 $17 1.4162273 (18 .67412523 fl9 s-20 .30639943 .12397705 521 s5
SG
2S
.0000419 .0002088 .0011442 .0047790 .0176870 .0569014 .1549027 .3188491 .3962037 .2050987 .0241770 II024247 -.0010818 .0005734 -.0003184 .0000786
-.0000188 -.oOOO939 -.0005160 -.0021648 -DO81029 -.0266494 -.0756051 -. 1656562 -.2139773 .0246865 .a818075 .4939903 .1095526 .0024858 m13343 -.0000399
.OOOOO74 .m370 .0002028 .0008540 .0031943 .0105737 .0301571 .0670758 .0869551 -.0249133 -.2x%844 -.3149496 .2324010 .5816241 .3389691 II685846
f9
510 $11 $12 513 (14 05 (16 $17 516 $19 $20 $21
108 TABLE 48-01.
Cd
Nuclear charge No. of electrons
Total energy -5465.127915
51 52 53 54 s5 SC 57 58 59 $10 511 512 513 514 $15 $16 517 $18 $19 520 521 (22
‘S
( 228, 14p, 12d; 22 $ )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
48 48
Potential energy
Kinetic energy
-10930.24660
s 22 5 0
P 14 3 0
D 12 2 0
Virial theorem
5465.118650
-2.OOOOO170
Orbital
1s
2s
3s
4s
5s
Energy
-955.31458
-142.00640
-27.70811
-4.45000
-0.26455
17375361. 2769580.9 694752.66 197949.10 60940.564 19666.013 6805.4018 2565.5048 1040.5411 448.34766 201.39938 92.384810 43.087523 19.975397 9.3712946 4.5079988 2.0859234 .93962278 .41731877 .17904722 .08615444 .03847851
6000070 6000475 6002287 .0010181 9042104 .0161912 .0532289 .1437650 .2959976 .3857672 .2208674 .0254479 .0020050 -9013789 9909716 -6007001 6004253 -6002473 6001445 -.0000850 9000432 -.0000109
-.OOOOO23 -.0000153 -.0000738 -9003285 -JO13644 -6052881 -.0178600 -.0512824 -.1221886 -.2126251 -.1765133 .2526470 .6591780 .2814769 6057717 6059369 -.0032502 6016738 -.0009959 6005804 -9002943 9000746
6000010 .OOOOO67 .0000321 .0001433 XI023103 XI78183 .0226925 .0550524 .1005985 .0899715 -. 1570519 -6009043 -.2662310 8029701 .5457222 .0287361 .0086983 -JO37292 6023897 -6012213 .0003119
-.OOOOOO4 -.OOOOO28 -6000136 -.OOOO6O4 -JO02515 -JO09751 -6033112 -JO95944 -.0234822 -6429715 -.0399116 .0730304 .2902692 .1561921 -.6277162 -.6790722 .6316474 .7622339 .1116821 JO36913 -.0019444 .0005986
.OOOOOO1 .OOOOOO7 .OOOOO32 .0000144 6002315 JO07876 6022778 9055957 .0102057 6096246 -.0178005 -.0700804 -6404513 .1690840 -.2144504 -.3506940 -.1292481 .2757015 .5362445 .3979505
TABLE 48-01. Cd
( 229, 14p, 12d; 22 5 )
‘S
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-132.04655
-23.59671
-3.05299
-16.07147
-0.76320
SG 19666.013 57 6805.4018 63 2565.5048 59 1040.5411 448.34766 510 201.39938 (11 92.384810 512 43.087523 513 19.975397 (14 9.3712946
BOO2648 .0011840 .0061164 .0246458 .0830525 .2182533 .3915229 .3516790 .1009615 .0028333 .0012730 -.0006272 .0001952 -.0000720
.0000483 -.0001198 -a005373 .0002141 -.0027920 .0011265 -.0113997 XI045672 -.0395391 .0160635 -. 1092969 a444531 .0881182 -.2110507 -. 1644028 0638383 .2616192 -. 1454635 .6009050 -.3825343 .2706829 -Hi56739 .5604390 .0224658 .4965925 Xl011666 BOO1289 .1202604
BOO8672 a035449 Cl0 .0185231 511 .0681552 s-12 .1977187 513 .3729469 s14 .3860050 515 .1680214 $16 .0231299 $17 -.0001179 h8 BOO3797 Cl9 -.0001067 (20 59
-.ooo2979 -.0011952 -Xl063986 -.0234868 -.0699465 -.1279276 -.1154321 a977333 .3732943 .4179585 .2567632 a825329
110 TABLE 4802.
Cd
‘S
( 236, Mp, 13d; 23 5 )
Symmetry species Nuclear charge No. of electrons
Total energy -5465.131405
$1 s2 23 (4 s5 SG 57 sa 59 510 511 512 513 514 515 $16 517 518 $19 (20 521 522 223
S
Number of basis functions Number of closed shells Open-shell occupation
48
48
Potential energy
Kinetic energy
-10930.25300
23 5 0
V&l
5465.121570
P 16 3 0
D 13 2 0
theorem
-2.ooooO180
Orbital
18
2s
3s
4s
5s
Energy
-955.31543
-142.00701
-27.70872
-4.45052
-0.26478
21283143. 3363406.6 774645.53 208574.25 63237.319 20942.903 7630.2017 3067.4421 1329.4733 605.34450 285.24743 135.96878 65.186795 31.404874 15.119289 7.3652678 3.5360220 1.7066647 .a0203635 .36523798 .15553143 Al6860734 .03147156
.OOOOO54 .0000389 ,0002117 JO09824 XI039984 .0144227 0438736 .1106985 .2284023 .3459007 .3004355 AI954875 XI026377 .0014641 -AI009363 BOO5373 -.0003608 .OLM2270 -BOO1264 .OcKIO670 -.0000339 .0000162 -.OOOOO46
-.OOOOO17 -.0000125 -.0000683 -.0003172 -AI012946 -.0047101 -.0146466 -.0388884 -.0893847 -.1681594 -.2097268 -.0168802 .4943156 .5472308 .1130963 .0060112 -AI020838 .0014474 -.0010329 XI005456 -BOO2845 .0001368 -.oooo394
.OOOOoO8 .OOOOO55 .0000298 BOO1382 .0005644 XI020561 .0064131 .0171505 .0400271 .0777998 .1030774 AI088523 -.3585983 -.5912451 .1383599 .a827320 .3040889 .0024022 Al064558 -AI021313 .0010859 -BOO5032 BOO1433
-.oooooo3 -.OOOOO23 -.0000126 -.0000585 -.0002382 -.0008702 -.0027065 -.0072812 -.0169391 -.0334381 -XI441392 -.0051447 .1709867 .2944713 -Al673650 -.a278011 -.3164566 .a099547 .5775593 .0707724 -XI020756 .0010808 -.0002907
.OOOOOO1 .OoOOOO5 .OwJO30 .0000139 .0000566 BOO2069 .0006429 JO17327 .0040243 .0079770 .0104942 JO13269 -.0415611 -.0716962 .0155655 .2279139 .0797867 -.2798331 -.3082988 -.0763340 .3860745 .5800667 .2352192
111 TABLE 48-02. Cd
Orbital Energy $5 fG f7
f8
f9 $10 511 512 513 514 515 SIG 517 $18 $19 $20 521
63237.319 20942.903 7630.2017 3067.4421 1329.4733 605.34450 285.24743 135.96878 65.186795 31.404874 15.119289 7.3652678 3.5360220 1.7066647 .80203635 .36523798 .15553143
‘S
( 238, 16p, 13d; 23 5 )
2P
3P
-132.04725 -23.59734 .0000350 .0001772 .0009707 a041375 .0155247 .05025 18 -1379502 .2953779 .3989677 .2381173 .0381201 .0021361 -JO06154 .0003141 -BOO2073 .0000476
(continued)
4P
3d
-3.05349
-.0000158 -.0000802 .0000321 -.0004404 .0001766 -JO18848 BOO7563 -.0071468 JO28738 -.0236113 -a673997 .0274020 -.1531082 a629921 -.2186857 XI910566 -.0300887 .0009029 .4273743 -.2421488 .5359147 -.3515134 .1498863 .1381407 AI054942 .5885459 JO17387 .3938948 -.0001324 .0801271
SQ fl0
(11 $12 $13 $14 06 SlS 517 $18 (19 520 (21
4d
-16.07209
4.7636;
BOO4978 .0017401 MM8933 .0344896 .1108873 .2598194 .3906389 .3209546 .1031381 a069947 .0013447 -.0004180 BOO1299
-.Om711 -.0005838 -.0030701 -.0117981 -.0389376 -.0908841 -. 1328638 -.0655514 .1842359 .3847004 .3775594 .2215357
112 TABLE 49-01.
In
Nuclear charge No. of electrons
Coupling Kg”
2P
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
49 49
S 21 5 0
P 17 3 1
D 12 2 0
coefficients
= -1.66666667
K,M’ = 0.13333333
Total energy
Potential
-5740.161442
Orbital Energy
12952494. 52 2047619.7 53 516732.89 145875.37 54 5s 45088.182 SC 14384.725 57 4961.2545 ss 1851.5778 SQ 747.05874 322.07342 (10 143.26168 511 65.478087 512 30.356902 513 14.157836 514 6.7393702 516 3.0985698 (16 517 1.4224449 A4257575 518 .26445769 (19 .12879178 520 .05428125 521 .01748286 522 51
( 21s,17p,12d;22 5 )
energy
-11480.30760
IS
Kinetic energy
5740.146200
2s
3s
-997.79906 -149.39474 -29.62396 .0000108 .0000720 a003539 XI015548 .0064985 .0249942 .0807323 .2077898 .3682555 .3484017 .1071558 .0009116 .0019551 -.0012343 XI007042 -BOO4294 .0002600 -.0001413 BOO0788 -.0000401 .OOOOO95
Virial theorem
-.OOOOO35 -.0000233 -.0001143 -JO05032 -.0021106 -.0082324 -.0275474 -.0777358 -.1687134 -.2342097 -.0238743 .5480729 .5311425 .0736990 a074359 -AI042624 .0025947 -.0015788 .0008909 -BOO4577 .0001088
.m15 .0000102 .0000501 .0002204 BOO9250 II036139 .0121573 .0347410 .0777500 .1147603 .0127561 -.4082913 -.5983609 .3328833 .8786389 .1714387 HI36898 .0000587 .0008091 -.0004815 .0001206
-2.OOOOO265
4s
5s
-4.97599
-0.37233
-.OOOOOO7 -.OOOOO44 -.0000215 -.0000943 -.0003967 -.0015475 -a052219 -.0149218 -.0337272 -.0500624 -.0064611 .1970052 .3093841 -.2023852 -.9319891 .0432571 .9511020 .3321098 AI080742 .0001845 .0000912
.OOOOOO2 .OOOOO12 .OOOOO58 .0000254 .0001069 BOO4172 .0014072 .0040256 .0090999 .0135610 .0017103 -.0539748 -.0867732 .0593961 .2928992 -.0299242 -.4201202 -.2960019 .1855468 .6187495 .4381622
113 TABLE 49-01. In
2P
Orbital Energy SC h (8 $9 510 (11 $12 513 514 $15 SlG 517 518 fl9 520 521 $22
14384.725 4961.2545 1851.5778 747.05874 322.07342 143.26168 65.478087 30.356902 14.157836 6.7393702 3.0985698 1.4224449 Xi4257575 .26445769 .12879178 .05428125 .01748286 Orbital Energy
58 s9 $10 511 512 513 514 $16 $16 517 518 519
1851.5778 747.05874 322.07342 143.26168 65.478087 30.356902 14.157836 6.7393702 3.0985698 1.4224449 64257575 .26445769
( 218,
17p, 12d; 22 5 )
2P -139.17106 BOO4926 .0022066 .0114801 .0441150 .1386513 .3168357 .4199214 .2214723 .0242049 .0024200 -.0012687 BOO6922 -.6004444 AI002565 -.0001503 .0000532 -.0000121 3d
3P
(continued)
4P
5P
-25.37356
-3.50653
-0.19700
-.0002246 -.0010075 -I@52972 -.0207224 -.0678719 -.1651616 -.2312841 .0145155 .5129394 .4889683 .0873365 .0020435 .0004980 .0000882 -.0000785 .0000278 -.OOOOO74
.0000916 .0004129 .0021637 .0085303 .0280385 a694312 LB76135 -.0212126 -.3066505 -.3155781 .3376575 .6270049 .2504721 .0172874 .0008517 .OoOO917 .0000401
-.0000182 -.0000824 -.0004296 -.0017018 -a055764 -.0138955 -.0194230 JO44631 .0648406 a651564 -AI876246 -. 1709622 -a692796 .1594989 .3929054 .5218897 .0890933
4d
-17.58896
-1.06253
BOO2826 .0014721 .0084672 .0372772 .1258035 .2953897 .4151454 .2853484 a661595 .0009800 .0009629 -AI002523
-.0001033 -a005154 -.0030869 -.0133759 -.0466878 -.1082011 -. 1473138 -.0222637 .2923206 A429155 .3355767 .1201295
114 TABLE 49-02.
In
Nuclear charge No. of electrons
2P
( 23s, 18p, 12d; 24 5 )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
49 49
S 23 5 0
P 18 3 1
D 12 2 0
Coupling coefficients Kr
= - 1.66666667
KY
Total energy
Potential energy
-5740.165351
57 58 se 510 511 512 513 Cl4 $16 (16 517 518 (19 $20 521 s22 (23 (24
= 0.13333333
-11480.31860
Kinetic energy
Virial theorem
5740.153250
-260000211
Orbital
1s
2s
3s
Energy
-997.80016
-149.39533
-29.62446
37309621. 6745467.5 1840954.8 585175.84 186353.66 61921.200 21165.824 7555.3046 2883.7583 1174.6659 505.43414 226.73139 104.44905 49.289813 23.321079 11.132073 5.4684549 2.5827319 1.1949780 .55156978 .23838631 .11513405 .05045653 .02256598
6000027 6000157 6000642 JO02637 .0010740 6040865 .0149430 6485128 .1319552 .2792372 .3861821 .2447940 .0355311 6019896 -6012798 .0009706 -6007365 6004567 -6002716 6001568 -6000869 .0000425 -6000103
-.OOOOOO9 -6000051 -6000207 -6000853 -9003472 -6013262 -JO48869 -.0162601 -9468239 -* 1133293 -.2059523 -. 1929579 .1880409 6409221 .3449408 .0185965 JO65613 -9037204 9020207 -.0012113 6006677 -9003265 9000797
.OOOOOO4 .OOOOO22 9000091 9000373 6001521 6005808 6021446 9071526 SK207889 .0512179 .0972677 .0982938 -.1152314 -.5570752 -.3853728 6628412 .6773508 .0708665 II082892 -.0031605 .0021660 -.0010933 .0092687
4s
5s
-4.97642
-0.37252
-.OOOOOO2 -9000010 -6009039 -6000160 -9000651 -9002490 -6009184 -.0030694 -6089213 -.0221110 -9422123 -6437336 .0536046 .2726926 .2156373 -.4845708 -.8196530 .3998464 .8687537 .2055085 6040512 -9004578
.OOOOOO3 .OOOwlO .ooooo43 6000175 6000672 6002473 9008281 9024026 JO59748 .0113769 .0119350 -.0148477 -.0747085 -6623108 .I472924 .2584525 -.1565154 -.4233280 -.2228601 .2795792 6084981 .3671876
115 TABLE 49-02. In
h 58 59 (10 511 512 513 (14 Cl5 (16 517 518 fl9 520 521 522 523 S-24
510 $11 512 $13 514 515 (16 517 518 510 520 521
2P
( 23s, 18p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
Energy
-139.17174
-25.37406
-3.50695
-0.19712
.0000463 .0001920 .0010114 .0041251 .0147556 .0418174 .0855002 .0757265 -. 1073698 -.3668609 -. 1707533 .4740002 5644072 .1682995 .0108081 .0002119 MI03893 -.0000670
-.OOOOO92 -.0000380 -.0002019 -.0008184 -.0029460 -.0083143 -.0171470 -.0149159 .0219976 .0784653 .0312499 -.1197291 -. 1618562 -.0314062 .1902173 .4270282 .4334748 .0996150
21165.824 7555.3046 2883.7583 1174.6659 505.43414 226.73139 104.44905 49.289813 23.321079 11.132073 5.4684549 2.5827319 1.1949780 .55156978 .23838631 .11513405 .05045653 .02256598
.0002477 .0010358 JO53678 .0217432 .0747681 -2013553 .3739267 .3666845 .1282510 II065237 .0017261 -a009479 a004529 -.0002975 .0001732 -.0001035 .0000452 -.0000135
Orbital
3d
Energy
-17.58936
1174.6659 505.43414 226.73139 104.44905 49.289813 23.321079 11.132073 5.4684549 2.5827319 1.1949780 .55156978 .23838631
.0007398 .0030966 .0162426 .0605625 .1762920 .3465272 .3927989 .2032330 .0372232 -XI002321 XI007456 -.0002 106
-.0001127 -.0004730 -.0024614 -.0101049 -.0356795 -. 1009474 -.2013274 -. 1859068 .1842423 .5788114 .3444504 .0427168 XI012174 .0003564 -.0000231 .oooooo6 -.OOOOO28 .OOOOOO0 4d -1.06290 -.0002676 -.0010961 -.0059061 -.0219106 -a656691 -.1257752 -.1306990 .0534380 3474213 .4301925 .2792751 .0910835
5P
116
TABLE 49-03.
In
Nuclear charge No. of electrons
2P
( 238, 19p, 13d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
49 49
S 23 5 0
P 19 3 1
D 13 2 0
Coupling coefficients Kr
= -1.66666667
KY
Total energy
Potential energy
-5740.167335
$1
3s
4s
58
Energy
-997.80018
-149.39533
-29.62456
-4.97661
-0.37262
.19661944
58
$9 $10
511 $12 513 514 515
$16 517 518 SlS
522 $23 524
-2.OOOOOO31
2s
520
Sr
ss SG 57
Viiial theorem
5740.165500
IS
hl
(3
Kinetic energy
-11480.33280
Orbit al 32316698. 4905520.3 1123554.5 314272.12 95660.061 31508.046 11091.111 4220.5750 1733.4538 759.45144 349.56119 165.26691 79.211942 38.212459 18.506746 9.0899156 4.4903496 2.1907623 1.0271400 .46731209
$2
= 0.13333333
69135934 94455242 .02027656
9000034 9000263 9001359 9006124 9025142 9093549 .0310717 .0874347 .1994705 .3346732 .3365607 .1366050 .0084303 9017362 -.0011585 9007353 -9005157 9003132 -6001704 9000907 -9000487 .0000256 -.6OOOo75
-9090011 -.OOOOO85 -9000439 -9001980 -9008138 -9030493 -.0102819 -.0301630 -.0752148 -.1529373 -.2152852 -9901979 .3911768 6062780 .1869627 .0083221 6000354 9002671 -6004058 9002037 -9001187 9000640 -6000189
.OOOOOO5 9000037 9000192 9000867 9003564 .0013370 .6045167 .0133315 .0336548 .0704417 .1045840 .0486008 -.2677337 -6068891 -9919241 .8317755 4670025 .0212473 9093061 -9034728 9020019 -9010617 9003114
-.OOOOOO2 -9000016 -9000082 -.0000372 -9001525 -9005736 -9019333 -9057322 -.0144434 -.0306005 -.0454237 -.0226744 .1279956 .3028464 9655819 -.7072475 -.5935804 .6479831 .7484479 .1251788 -9024073 .0014417 -9003002
.OOOOOO1 .OOOOOO4 .OOOOO22 9000100 9000411 9001547 9005206 .0015472 9038892 .0032817 .0122300 9063077 -.0354175 -.0831881 -.0210427 .2202497 .1833908 -.2480012 -.4140412 -. 1436754 .4533503 .5508170 .2444763
117 TABLE 49-03. In
SG
$7 58 59 510 (11 512 513 514 515 516 517 518 519 520 521 522 523 524
59 510 511 (12 513 514 515 S-16 $17 s-18 519 $20 521
aP
( 239, 19p, 13d; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-139.17180
-25.37417
-3.50713
-0.19724
-.0000566 -.0002468 -.0012789 -XI052607 -.0186138 -.0560288 -. 1340670 -.2178594 -XI999261 .3322486 .5674720 .2295148 .0165910 .0026442 -.0006372 a004544 -.0003105 a001553 -.0000434
.0000230 .m1012 .0005211 XI021596 II076273 .0232259 .0559077 .0928682 .0344829 -. 1892996 -.3764016 -.0140040 .5496225 .4920231 .1130829 .0031315 .0014157 -a003504 JO01243
-.OOOOO46 -.0000202 -.0001034 -.0004307 -.0015157 -a046375 -.0111359 -.0186317 -JO65556 .0390904 .0808336 -XI056139 -.1385459 -.1478255 .0062077 .2866662 .4261766 .3458142 .0757018
31508.046 11091.111 4220.5750 1733.4538 759.45144 349.56119 165.26691 79.211942 38.212459 18.506746 9.0899156 4.4903496 2.1907623 1.0271400 .46731209 x%61944 a9135934 .04455242 .02027656
.0001244 .0005407 II027981 .0113902 .0396503 .1150108 .2607658 .3950898 .2883665 .0639865 a035847 -XI004829 .ooO3237 -.0002905 .0001398 -.0000887 .0000594 -.0000302 .OOOOO84
Orbital
3d
4d
Energy
-17.58947
-1.06306
1733.4538 759.45144 349.56119 165.26691 79.211942 38.212459 18.506746 9.0899156 4.4903496 2.1907623 1.0271406 .46731209 .19661944
.0003148 .0012714 JO66576 .0268938 a903717 .2271365 .3727973 .3509808 .1422473 .0175177 .0009488 -.0001085 .0000371
-.0001128 -.0004538 -XI023976 -.0097128 -.0331513 -.0841553 -. 1344091 -II987522 .1253331 .3762392 .4131070 .2416742 .0581392
118
TABLE 50-01.
Sn
Nuclear charge
No. of electrons
3P
( 218, 17p, 12d; 22 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
50 50
S 21 5 0
P 17 3 2
D 12 2 0
Coupling coefficients Kr’
= -0.66666667
K,P”’ = -0.06666667
Total energy
Potential energy
-6022.924581
51
28
38
Energy
-1041.22220
-156.97702
-31.59840
520
.15495822
55
SG h sa S-9 510 211 512 513 514 f15 516 517 (18
521 522
-260000207
IS
519
f3 $4
Vi&l theorem
6022.912170
Orbit al 15109812. 2383953.3 596886.46 167514.67 51223.979 16346.769 5649.3210 2120.2528 860.58613 372.87948 166.84710 76.485677 35.582350 16.565048 7.8463237 3.6334180 1.6793705 .76206806 .31202397
52
Kinetic energy
-12045.83680
96775730 .02130128
6000094 9000631 6003111 JO13924 6058515 .0224697 .0726893 .1888774 .3483208 .3643848 .1380845 6038263 9026766 -9017855 .0010997 -6007005 9004280 -6002339 6001332 -9000707 6000170
-6000030 -6000204 -6001007 -9004511 -6019031 -6073968 -.0247374 -6698181 -.1550134 -.2314280 -.0816433 .4711628 .5917129 .1198299 6051559 -I022638 9014963 -6010124 BOO5898 -6003171 6000774
4s
-5.51189
6000013 -6000039 .OOoO443 -.0000192 -9000861 .0001985 -6003643 6008375 -6014155 6032626 -6047729 .0109556 .0313103 -.0136179 -.0313992 .0713734 -6497866 .1130103 -.0208943 9437662 .1630406 -.3341194 -.6390557 .3288386 -.0833767 .1567705 -9354041 9255036 .2483278 -. 1567422 9654095 .0013783 .4178437 .0030406 -6007173 .o 102440 9002909 -6000668 -9002305
5s -0.47614 .OOOOOO2 9000011 6000056 9000252 6001065 6004139 .0013960 .0039845 6091969 .0146120 6061640 -9485480 -6995297 .0258912 .3191433 .0437965 -.4548011 -.3793910 .2164613 .6318636 .4255826
119
TABLE 50-01. Sn
53 f7 $8 SQ Cl0 $11 512 $13 514 515 SIG 517 $18 ClQ 520 521 522
58 59 510 fll 512 513 514 (15 $16 $17 $18 cl9
3P
( 218,
17p, 12d; 22 g )
(continued)
Orbital
2P
3P
4P
5P
Energy
-146.48858
-27.20845
-3.96847
-0.26477
.0000809 JO03612 .0018872 JO74236 .0248141 Al636586 .1010421 a094304 -.2749150 -.3686895 .2556873 .6520505 .2942603 .0209750 AM09808 .0000231 .OOOo646
-.oooo188 -.0000844 -AMI -.0017355 -JO57824 -.0149274 -.0235911 -.0020405 Al682182 XI906852 -.0807812 -.2112765 -A997140 2007371 .4382930 .4706343 .0572606
16346.769 5649.3210 2120.252% 860.58613 372.87948 166.84710 76.485677 35.582350 16.565048 7.8463237 3.6334180 1.6793705 .76206806 .31202397 .15495822 a6775730 .02130128
XI004245 AI018898 Al097724 .0376758 .1204354 .2874935 .4202225 .2618431 .0393617 .0021199 -.0009163 .0005089 -BOO3587 .0002110 -a001293 .0000460 -.OOOOO97
-BOO1946 -AI008677 -AI045297 -.0177489 -.0589416 -. 1492754 -.2336847 -.0485187 .4585878 .5423332 .1207748 .0030390 .0009133 -.0000926 .0000194 -.OOOOO72 .OOOOOO2
Orbital
3d
4d
Energy
-19.16288
-1.36851
2120.2528 860.58613 372.87948 166.84710 76.485677 35.582350 16.565048 7.8463237 3.6334180 1.6793705 .76206806 .31202397
.0002306 .0012108 AI068774 .0310910 .1081865 .2705485 .4140777 .3163465 .0832271 .0026265 .0009370 -BOO2459
-.0000877 -a004439 -.0026112 -.0116556 -.0417768 -. 1040290 -.1550426 -.0521867 .2696021 .4558334 .3520445 .1137101
120 TABLE 50-02.
Sn
Nuclear charge No. of electrons
3P
( 239, 18p, 12d; 24 5 ) Symmetry Number of Number of Open-shell
50 50
species basis functions closed shells occupation
S 23 5 0
P 18 3 2
D 12 2 0
Coupling coefficients K”” 0
= -0.66666667
Kgp = -0.06666667
Total energy
Potential energy
-6022.928061
-2.OOOOO220
2s
3s
4s
5s
Energy
-1041.22316
-156.97757
-31.59887
-5.51229
-0.47631
39981956. 7219847.2 53 1986480.6 54 631030.41 SC, 204261.80 SG 67616.459 57 23143.953 58 8281.4723 (9 3153.8764 510 1282.3279 $11 552.20907 02 248.62489 513 115.02501 Cl4 54.451814 516 25.835227 $16 12.395002 517 6.0818675 518 2.8726399 $19 1.3530205 (20 .64638568 (21 .28193507
$24
6022.914820
1s
51
523
Vi&d theorem
Orbit al
$2
522
-12045.84290
Kinetic energy
.14160357
a6504914 .02679671
.OOOOO26 .0000150 .0000620 XtOO2483 .0010047 .0038652 .0140228 0457087 .I257888 .2697593 .3833264 .2587448 &I41480 .0016489 -X008537 .0006894 -.0005617 a003647 -.0002304 .0001375 -.0000771 .oOOO391 -.OOOOO95
-.OOOOOO8 -.0000049 -.0000200 -.0000804 -.0003252 -.0012559 -.0045902 -.0153145 -.0445120 -.1085560 -.2005740 -.2010609 .1467852 .6278994 .3842804 .0266053 II075580 -MM5212 .0026930 -.0016614 MI09316 -a004737 .0001154
.oooooO4 .OOOOO21 .OOOOO88 .OoOO353 .0001431 JO05526 JO20232 .0067671 .0198389 a492337 XI948505 .1023992 -.0893032 -.5318288 -.4460665 .5958978 .7341670 XI904598 .0090578 -JO36558 Ml26052 -.0013909 .0003391
-.OOOOOO2 -.OOOOOO9 -.OOOOO38 -.0000154 -.0000621 -.0002401 -.0008785 -a029432 -II086321 -.0215355 -Ml7355 -XI460552 a419550 .2632526 .2495880 -.4304063 -.8741411 .3181210 .8942901 .2403205
.OwOOOO .OOOOOO3 .OOOOO11 .OOOOO45 .0000182 .0000703 .0002567 .0008615 .0025227 a063133 .0122080 .0136237 -.0126368 -.0783162 -.0778504 .1418334 .3011435 -. 1385127 -.4717579 -.2715341 .3172825 -5919188 .3793813
121 TABLE 50-02. Sn
57 58 59 510 511 512 513 514 $15 06 517 518 519 520 521 522 $23 $24
510 511 512 $13 514 Srs Cl6 517 51s Cl9 520 $21
3P
( 23s, 18p, 12d; 24 5 )
(continued)
orbital
2P
3P
4P
Energy
-146.48919
-27.20892
-3.96884
XI.26489
-.0001043 -BOO4365 -AI022922 -a094494 -.0334522 -.0952940 -. 1953077 -. 1975807 .1456278 .5686158 .3787294 .0506473 .0019997 -.OOoO379 BOO2731 -BOO1946 .0000771 -.0000210
BOO0436 .0001803 BOO9595 .0039260 .0140902 .0401673 .0844490 .0827593 -.0890585 -.3651587 -.2097816 .4515829 .5753499 .1849210 .0148553 -BOO8256 .0008075 -.0001504
-.0000102 -.0000418 -BOO2245 -.0009125 -.0032975 -.0093576 -.0198551 -.0191441 .0214434 LB18328 .0470405 -. 1362475 -.1975341 -AI450024 .2390357 A406911 .4081325
23 143.953 8281.4723 3153.8764 1282.3279 552.20907 248.62489 115.02501 54.451814 25.835227 12.395002 6.0818675 2.8726399 1.3530205 64638568 .28193507 .14160357 a6504914 .02679671
JO02277 .0009512 a049691 .0202423 a697973 .1896821 .3620206 .3769683 .1456139 .0088708 .0021004 -.0012108 .0006508 -.0004306 .0002575 -.0001581 .0000641 -.0000163
Orbit al
3d
Energy
-19.16325
1282.3279 552.20907 248.62489 115.02501 54.451814 25.835227 12.395002 6.0818675 2.8726399 1.3530205 A4638568 .28193507
.0006826 XI028314 .0149437 .0559446 .1666486 .3360903 .3968720 .2192637 .0411923 BOO1656 .0006406 -.0001737
4d -1.36884 -BOO2583 -.0010436 -.0056805 -.0210993 -AX48706 -. 1277369 -. 1403428 AM20710 .3511239 .4303487 .2762498 .0850698
5P
122 TABLE 50-03.
Sn
Nuclear charge No. of electrons
3P
( 238, lQp, 13d; 24 < ) S 23 5 0
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
50 50
P 19 3 2
D 13 2 0
Coupling coefficients
KY
= -0.660fxx67
Total energy -6022.930011
Orbital Energy 36331629. s2 5311934.9 f3 1220516.9 54 337983.73 SG 104689.76 se 34519.198 h 12156.652 58 4623.4408 s9 1895.8449 510 829.07167 511 381.60446 512 181.18919 513 87.332859 (14 42.399021 (15 20.640905 $16 10.196128 517 5.0951705 518 2.4987914 519 1.1850942 520 .54660940 (21 .23336414 s-22 .10825715 <23 .05280877 524 .02546632 Sl
K,m’ = -0.06666667
Potential energy -12045.85660
1s
Kinetic energy 6022.926570
2s
-1041.22315 -156.97755 .OOOOO32 .oooo249 .0001309 .0005818 .0023458 XI087949 .0292144 .0827876 .1912531 .3277659 .3420718 .1500561 .0118694 .0016315 -.0010854 .0007083 -.0005117 .0003126 -.0001721 .OoOO921 -.0000486 .0000249 -.OoOoO73
Virial theorem
-.OOOOo10 -.OOOOO80 -.0000423 -BOO1884 -.0007603 -JO28699 -AI096693 -.0285152 -.0717070 -. 1478347 -.2137823 -.1092577 .3476140 .6163459 .2234419 .0101630 .0015902 -.0006515 .OOOo968 -.0000716 .OooO301 -.0000136 .OOooO40
3s -31.59894 .m5 .OOoOO35 .m186 .0000829 .0003345 .0012640 JO42667 .0x%553 .0322062 .0682580 .1039664 .0586173 -.2341793 -.6OO4000 -.1791840 .7881431 A353764 .0374966 a093708 -.0033995 .0019773 -.0010432 .0003026
-2.OOOOOO57
4s
5s
-5.51245 -.OOOOOO2 -.OOOoo15 -.OOOOO81 -.0000360 -.0001451 -.ooo5497 -.0018517 -a055145 -.0140151 -.0300337 -.0458056 -.0273466 .1130626 .3029932 .1146608 -X539858 -.6878111 .5601694 .a03401 .1560846 -XI029077 .002054O -.0004148
.OOOOO24 .OOoo105 .0000424 .0001609 .0005409 .0016151 a040935 .0088214 .0133737 .0082412 -.0340431 -.0901984 -.0382644 .2216065 .2330465 -.2309159 -.4840145 -. 1777660 .5092189 5683651 .2044&O
123 TABLE 50-03. Sn
SG h f8 59 $10 511 512 513 Cl4 515 SIG s-17 $18 519 520 521 $22 $23 $24
s9 510 s-11 512 S-13 514 $16 (10 517 518 519 520 521
3P
( 236, 19p, 13d; 24 g )
(continued)
Orbital
2P
3P
4P
5P
Energy
-146.48923
-27.26900
-3.96901
-0.26501
.0000216 .OOOo951 .0004911 .0020502 .0072911 .0223195 .0541241 Al932810 AI461568 -.1701122 -.3831999 -AI685216 .5273260 .5238251 .1291249 a034792 .0017301 -.0005135 .0001784
-.ooooo50 -.0000223 -.0001141 -a004795 -XI016964 -.0052253 -.0126232 -.0219567 -.0103989 a411496 AN70589 AM76269 -.1576740 -. 1889206 JO37525 .3537506 .4644113 .2722411 -0420467
34519.198 12156.652 4623.4408 1895.8449 829.07167 381.60446 181.18919 87.332859 42.399021 20.640905 10.196128 5.0951705 2.4987914 1.1850942 .54660940 .23336414 .10825715 .05280877 .02546632
.0001142 a004959 AI025774 .0105591 .0370789 .1081351 .2476669 .3879496 .3043839 .0775767 AI041736 -.0000638 .0000868 -.0001708 .0000721 -.0000483 .0000325 -.0000171 .OOOoO51
-.0000522 -XI002276 -.0011845 -a049021 -.0174848 -.0528621 -. 1275844 -.2147187 -.1223612 .2917719 .5706585 .2639579 .0245297 .0025421 -.0004981 BOO3843 -JO02693 .0001393 -.0000418
Orbit al
3d
4d
Energy
-19.16333
-1.36901
1895.8449 829.07167 381.60446 181.18919 87.332859 42.399021 20.640905 10.196128 5.0951705 2.4987914 1.1850942 .54660940 .23336414
BOO2870 .00117&M JO61274 .0248262 .0837097 .2147134 .3644002 .3588203 .1576016 .0226571 .0008006 .0000217 -.OOOOO66
-.0001068 -.0004415 -a022957 -a093817 -.0319852 -.0832969 -.1375673 -.1114339 .1088270 .3768288 .4246564 .2388804 .0519468
124 TABLE 51-01.
Sb
Nuclear charge No. of electrons
Coupling
Total energy -6313.478526
s2 53 54 (5 S-G 57 58 50 fl0 fll 512 513 514 515 SlG S-17 518 $19 520 521 522
( 219, 17p, 12d; 22 5 ) S 21 5 0
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
51 51
P 17 3 3
D 12 2 0
coefficients
Kip = -0.33333333
51
4S
K”” 2 = -0.13333333
Potential energy -12626.94030
Kinetic energy
Virial theorem
6313.461800
-2.OOOOO265
Orbital
1s
2s
3s
4s
5s
Energy
-1085.58823
-164.75769
-33.63588
-6.06274
-0.58155
14513511. 2489897.2 648643.34 186111.94 56842.919 18164.657 6250.2545 2350.2331 956.04305 414.99621 186.65915 85.893814 40.078946 18.683115 8.8616975 4.1072058 1.9243154 .88490815 .36895781 .18700620 .08294741 .03296289
.0000100 .0000608 .0002859 .0012821 a0053889 .0208216 .0678725 .1771905 .3354861 .3716055 .1586678 a075513 XI027276 -.0018705 .0011858 -.0007830 .0004945 -BOO2755 .0001597 -.0000849 .0000200
-.OOOOO32 -.0000197 -.0000927 -.0004158 -.0017551 -JO68543 -.0230719 -AI650446 -. 1468279 -.2278882 -.1127590 .4144420 a6222666 .1576878 .0039317 -BOO4867 a004796 -.0004881 .0002975 -.0001620 .0000396
.OOOOO14 .OOOOO87 .0000409 .0001838 a007757 .0030365 .0102578 .0292724 .0677059 .1111901 a602309 -.2861525 -.6497009 .0335933 .9361768 .3154894 -.0027078 .0073040 -.0030656 .0015213 -.0003625
-.OOOOOO6 -.OOOOO38 -.0000180 -.0000807 -.0003419 -.0013344 -a045292 -.0128923 -.0301843 -.0495417 -.0287945 .1414129 .3354541 -.0041864 -.9201971 -.3039710 .9589494 .4851179 .0178172 .0011911 -.0000324
.OOOOOO2 .OOOOO12 .OOOOO56 .0000251 .0001062 .0004144 .0014073 a040055 a093939 .0154316 .0090520 -0447978 -.1075751 BOO5506 .3336454 .1061897 -.4755329 -.4496709 .2132876 .6442902 .4394049
125 TABLE 51-01. Sb
SG h $8 59 510 (11 512 513 514 515 S-1G 517 S-18 Cl9 (20 521 522
$8 $9 510 Sll 512 513 514 S-15 (16 517 518 (19
4S
( 215, 17p, 12d; 22 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-154.00341
-29.10579
-4.44431
-0.33446
-ml01755 -X1007886 -a040939 -.0161270 -.0539392 -. 1392207 -.2322323 -.0855076 .4141852 .5721234 .1505767 .0024244 II022623 -MI08762 .0005105 -.cm1962 .0000497
mOO743 .0003336 .0017371 JO68553 .0231159 a602950 .1023972 .0280942 -.2517417 -.3983778 .1936448 Ml6539 .3274903 .0260943 .0005934 -.0000862 .0000498
-.0000191 -.0000865 -JO04476 -.0017766 -a059675 -.0156731 -.0265001 -.0071992 a694919 .1093247 -.0708127 -.2418029 -.1253622 .2116912 .4766708 .4258993 .0558507
18164.657 6250.2545 2350.2331 956.04305 414.99621 186.65915 85.893814 40.078946 18.683115 8.8616975 4.1072058 1.9243154 .88490815 .36895781 .18700620 .08294741 .03296289
.0003806 .0017088 JO87888 .0341059 .1099763 .2682398 .4156892 .2875928 .0522189 .0019910 -I@05697 Xl003275 -.0002770 .0001684 -.0001081 .0000426 -.0000110
Orbital
3d
4d
Energy
-20.79784
-1.68749
2350.2331 956.04305 414.99621 186.65915 85.893814 40.078946 18.683115 8.8616975 4.1072058 1.9243154 .88490815 .36895781
.0002022 .0010764 JO60476 .0276685 a978659 .2545220 .4091530 .3354293 a971753 .0031873 .0013216 -JO03629
-.0000800 -JO04088 -JO23864 -.0107541 -.0392152 -.1017458 -.1605428 -.0705767 .2538275 Mm679 .3593612 .1115525
126 TABLE 51-02.
Sb
Nuclear charge No. of electrons
4S
( 235, 18p, 12d; 24 5 ) Symmetry Number of Number of Open-shell
51 51
species basis functions closed shells occupation
S 23 5 0
P 18 3 3
D 12 2 0
Coupling coefficients
KM’ 0 = -0.33333333
Total energy -6313.481942
SQ 5-10 511 $12 513 514 SlS C.lG
517 (18 (19 520
523 <24
6313.476420
-2.OOOOOO88
1s
2s
3s
49
5s
-164.75768
-33.63591
-6.06287
-0.58161
.16703754
& SC 57 sa
-12626.95840
Virial theorem
-1085.58855
521
54
Kinetic energy
Energy
522
$3
Potential energy
Orbit al 43095937. 7778786.9 2152816.1 685432.63 223027.19 73842.253 25297.675 9043.9947 3439.1593 1399.0437 604.28472 273.34010 127.04410 60.386173 28.881421 13.934377 6.8493512 3.2705334 1.5587281 .74961032 -32935139
fl
sz
K”’ 2 = -0.13333333
.07860365 .03176640
9000025 .0000143 9000589 9002339 9009451 9036378 .0132008 9432600 .1198556 .2595463 .3785486 .2728097 .0544524 9014646 -9004065 9003930 -9003758 9002520 -9001597 9000962 -.oOOO544 9000279 -9000069
-6000046 -.OoOO191 -6000758 -.0003064 -.0011834 -.0043249 -.0144909 -6423068 -.1035993 -.1942464 -.2078755 .1048030 6053470 .4256027 .6416097 6071094 -9043003 .0026084 -9016361 6009272 -.0004772 6001181
.oOOoO04 .oOOOO20 9000084 .0900335 .0001354 9005231 .0019140 JO64319 .0189229 6471553 6919187 .1058821 -6636835 -.4980074 -.5027892 .5007273 .7944757 .1233905 .0097413 -.0035071 .0026610 -.0614713 6003611
-.oOOOOO2 -.oOOOOo9 -.oOOOO37 -.OoOO147 -6000596 -.0602302 -.0008423 -.0028334 -9083454 -.0208835 -.O410004 -.0480762 .0300464 .2493401 .2802249 -.3531318 -.9250036 .1903072 .9295204 .2954574 .0091037 -.0000491 .0003262
.OOoOOO0 .OOoOOO3 .oOOOOll .OOoO946 6009185 6000716 .0002614 .0908808 XI025904 .0065013 .0127396 .0150915 -9096527 -.0788069 -9924290 .1234445 .3395557 -.0923144 -.5150337 -.3320264 .3452348 .5966311 .3775278
127 TABLE 51-02. Sb
57 $8 s-9 510 511 512 513 514 515 SlG 517 (18 519 520 521 $22 (23 524
510 $11 512 513 Cl4 Cl5 $16 517 518 519 520 521
4S
( 238, 18p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-154.00345
-29.10584
-4.44441
-0.33454
.0000410 .0001706 .0009095 XI037229 .0133427 .0383374 .0826598 .0894669 -.0676738 -.3546184 -.2599248 &I65852 .6013059 .2119303 .0160146 -XI003486 .0003888 -.0000943
-.0000106 -.0000438 -JO02359 -.0009589 -II034621 -II098983 -.0215497 -.0229855 .0181132 .0991216 .0672696 -.1383793 -.2315970 -II641452 .2768809 .4575510 .3777525
25297.675 9043.9947 3439.1593 1399.0437 604.28472 273.34010 127.04410 60.386173 28.881421 13.934377 6.8493512 3.2705334 1.5587281 .74961032 .32935139 .16703754 .07860365 .03176640
.0002095 .0008790 m46066 .0187719 .0647545 .1775685 .34852 13 .3649395 .1652929 .0135202 .0020279 -DO11697 .0006318 -.0004280 JO02583 -.0001608 .0000648 -.0000155
-.0000965 -.0004054 -.0021366 -JO88024 -.0311536 -.0893785 -.1881598 -.2076558 .1017274 .5486406 .4188143 XI645055 .0031789 -.0004055 .0005561 -.0003824 .0001562 -.0000384
Orbital
3d
4d
Energy
-20.79777
-1.68757
1399.0437 604.28472 273.34010 127.04410 60.386173 28.881421 13.934377 6.8493512 3.2705334 1.5587281 .74961032 .32935139
.0006247 MI25829 .0135666 .0514085 .1550768 .3213711 .4002875 .2384018 .0486488 .0009419 XI005277 -.0001469
-.0002453 -SKI09882 -.0053527 -.0201194 -XI626512 -.1273501 -.1493577 .0217482 .3407779 .4418170 .2822244 .0811394
128 TABLE 5143.
Sb
Nuclear charge No. of electrons
‘S
( 238, 19p, 13d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
51 51
S 23 5 0
P 19 3 3
D 13 2 0
Coupling coefficients KM’ 0 = -0.33333333
Total energy 4313.483647
S-1 52 s3 k
ss SE h
5s 59 510 511 512 513 514 516 S-16 517 518 519 (20 (21 522 523 S-24
KY
= -0.13333333
Potential energy -12626.96180
Kinetic energy
Virial theorem
6313.478170
-2.OOOOOO86
Orbital
1s
2s
3s
4s
5s
Energy
-1085.58890
-164.75799
-33.63623
-6.06316
-0.58174
36465339. 5540745.3 1274448.2 365020.38 114929.20 37757.602 13164.743 4947.1487 2023.8600 890.75362 412.75657 197.01822 95.111319 46.447555 22.726649 11.253448 5.6629464 2.7740858 1.3294560 .62958218 .27532569 .13627339 96724913 .028857?3
6000032 6000248 6001282 6005408 .0021903 9083237 .0282075 .0809929 .1860750 .3194233 .3438687 .1618071 .0153479 9014856 -9009847 9006590 -9004921 9003073 -6001782 .0001005 -6000559 9000293 -.O9oOO79
-9000011 -6000080 -6000415 -9001754 -.0007109 -9027187 -6093419 -.0278876 -9696327 -.1428755 -.2111193 -.1233439 .3123076 .6194835 .2546826 .0129906 9027306 -6013873 6005455 -6003352 .0901804 -9000923 9000252
.OOOOOO5 9000036 6000183 9000775 6003142 .0012026 6041403 .0124279 .0314031 9661661 .1028530 9659659 -.2080822 -.5911607 -.2449028 .7467023 .5879393 .0526767 .0092707 -.0035003 9021888 -9012027 9003218
-.OOOOOO2 -.OOOOO16 -.0900081 -.0900341 -.0001381 -9005298 -.0018210 -9054856 -.0138498 -.0294835 -6459350 -.0309314 .1014957 .3017878 .1522189 -.6116458 -.7551501 .4968434 .8485025 .1767282 6000911 .0012545 -9000673
.OOOOOO1 .OOOOOO5 6000025 .0000106 9000428 9001647 9005649 .0017065 9042954 .0092004 .0142379 6098906 -.0325488 -6953550 -.0531562 .2208141 .2736210 -.2X4775 -.5423493 -. 1986349 .5063635 .5562569 .2430963
129 TABLE 51-03. Sb
SG 57 $8 SQ (10 (11 512 513 Cl4 $15 SlG 517 518 $19 520 521 522 $23 524
SQ (10 s-11 512 213 514 515 $16 517 518 519 520 s-21
*S
( 23s, HP, 13d; 24 5 )
Orbital
2P
Energy
-154.00382
37757.602 13164.743 4947.1487 2023.8600 890.75362 412.75657 197.01822 95.111319 46.447555 22.726649 11.253448 5.6629464 2.7740858 1.3294560 .62958218 .27532569 .13627339 a6724913 .02885773
.0001053 .0004701 .0024901 .0100897 .0351385 .1020185 .2375450 .3822758 .3151421 a901641 .0045613 .0005710 -a003063 .0000540 -.oooO568 .0000291 -.0000185 .OOOOO84 -.OOOOO20
(continued)
3P
4P
5P
-29.10615
-4.44470
-0.33467
-.0000485 -JO02168 -.0011513 -a047060 -.0166573 -.0500328 -. 1227366 -.2121513 -. 1384508 .2592584 .5715800 2902990 .0320440 .0019892 -.0001672 XI002158 -.0001571 .0000700 -.0000173
.0000204 .0000922 JO04856 XI020034 a070645 .0215002 .0529445 .0938277 .0550408 -.1549853 -.3892429 -. 1063564 .5143650 .5411964 .1377513 .0060247 .0005242 -.0000196 -.0000101
-.ooooo53 -.0000239 -.0001249 -.0005197 -.0018203 -.0055836 -.0136773 -.0245106 -.0138080 a415366 .1099401 .0192257 -.1724215 -.2226434 XI047367 .3759604 .4437433 .2830629 .0300610
Orbital
36
4d
Energy
-20.79810
-1.68785
2023.8600 890.75362 412.75657 197.01822 95.111319 46.447555 22.726649 11.253448 5.6629464 2.7740858 1.3294560 .62958218 -27532569
JO02743 .0011129 .0056938 .0232876 .0790483 .2046659 .3578286 .3651319 .1688095 .0269019 JO03976 XI002371 -.0000760
-.0001055 -.0004350 -.0022071 -a091555 -.0312932 -.0826342 -. 1405375 -.1218858 a991275 .3826372 .4281463 .2308687 .0498342
130 TABLE 5’2-01.
Te
Nuclear charge No. of electrons
Coupling coefficients Kf”’ = -0.16666667 0
Total energy 411.777507
51 (2 53 54 55
SG h (8 59 (10 511 512 513 514 215 $16 517 518 (19 $20 $21 522
3P
( 21s, 17p, 12d; 22 ( ) S 21 5 0
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
52 52
P 17 3 4
D 12 2 0
KM’ 2 = -0.01666667
Potential energy -13223.54430
Kinetic energy
Virial theorem
6611.766800
-2.ooooO162
Orbital
1s
2s
3s
4s
5s
Energy
-1130.91608
-172.75504
-35.75451
-6.64659
-0.70035
15585405. 2681902.9 7008 14.66 202109.77 61920.186 19827.363 6826.0002 2567.8793 1045.2919 454.11401 204.89658 94.609534 44.318180 20.723771 9.8485340 4.6019527 2.1658919 1.0018137 .42101475 .21399342 .09630550 .03890449
9000095 6000581 .0002713 .0012107 .0050746 .0196094 6641383 .1687360 .3254979 .3758496 .I744976 .0112861 .0026401 -.0018391 .0011907 -.0008025 .0005091 -.0002849 JO01654 -.000088 1 6000209
-.OOOOO31 -.0000188 -.0000881 -.000393 1 -.0016548 -.0064582 -.0217875 -6616529 -.1407527 -.2247624 -.1329581 .3694859 .6383909 .1911604 MI34583 .0011928 -.0005678 .0000865 -.0000374 .0000175 -6000025
.OOOOO14 .OOOOO84 .0000391 .0001745 JO07344 .0028730 JO97240 -0278456 .0650434 .1097240 .0708077 -.2506151 -6494499 -.0611160 .9287938 .3738760 -.0018297 .0096225 -.0044173 HI22358 -9005454
-.OOOOOO6 -6000037 -.0000174 -.0000776 -6003278 -6012785 -6043480 -.0124163 -.0293591 -.0494735 -.0340227 .I253478 .3376939 .0550594 -.8964052 -.4221090 .9450939 .5425022 .0210062 9023829 -6002268
.OOOOOO2 6000012 .OOOOO57 .0000254 .0001071 X004176 .0014214 6040577 II096147 .0162059 .0112634 -6418326 -.1137975 -.0204724 .3421726 .1625858 -.4922316 -.5174868 .2380137 .6619762 .4239893
131
TABLE 52-01. Te
SG h se 59 210 511 512 513 514 $15 $19 517 518 (19 520 521 S22
$8 59 510 511 512 513 $14 515 SlG $17 (18 $19
3P
( Zls, 17p, 12d; 22 $ )
(continued)
Orbital
2P
3P
4P
5P
Energy
-161.73391
-31.08364
-4.95217
-0.35959
-.0001624 -.0007305 -.0037922 -.0150130 -.0505035 -.1322089 -.2295637 -.lli4173 .3767360 .5903977 .1765537 JO38839 .0027517 -.0011820 a006999 -BOO2835 .0000698
.0000699 .0003136 JO16369 XI064780 .0220089 .0580961 .1030405 a415493 -.2323852 -.4200198 .1417291 .6709754 .3530328 .0288953 AI011536 BOO1535 DO01299
-.0000193 -.0000873 -BOO4526 -.0018024 -.0060974 -.0162139 -.0286305 -.0115466 .0691368 .I243877 -.0590042 -.2685693 -.1441296 .2450908 .4624752 .4128961 XI646238
19827.363 6826.0002 2567.8793 1045.2919 454.11401 204.89658 94.609534 44.318180 20.723771 9.8485340 4.6019527 2.1658919 1.0018137 .42101475 .21399342 a9630550 .03890449
BOO3504 .0015742 .0081047 .0316120 .1027077 .2543478 A097422 .3057560 a339965 .0019461 -.0001741 .0000866 -.0001492 .0000881 -.0000577 .0000237 -.OOOOO60
Orbital
3d
Energy
-22.51205
2567.8793 1045.2919 454.11401 204.89658 94.609534 44.318180 20.723771 9.8485340 4.6019527 2.1658919 1.0018137 .42101475
BOO1835 BOO9851 .0055123 .0254049 .0907779 .2419293 A037909 .3486948 .1085569 .0048300 .0012608 -BOO3548
4d -2.03794 -.OOoO747 -.0003883 -.0022424 -.0102230 -.0375261 -. 1602580 -. 1643808 -.0863172 .2406025 .4716884 .3647186 .1061873
132 TABLE 52-02.
Te
Nuclear charge No. of electrons
3P
( 239, 18p, 12d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
52 52
S 23 5 0
P 18 3 4
D 12 2 0
Coupling coefficients F’J0
= -0.16666667
Kg” = -0.01666667
Total energy
Potential energy
-6611.780862
-2.OOOOO199
2s
3s
4s
5s
Energy
-1130.91683
-172.75540
-35.75479
-6.64682
-0.70043
45513916. 8241501.3 53 2293043.2 54 735922.13 s5 241088.98 SG 80406.630 57 27678.855 ss 9909.4439 S-9 3775.0251 Cl0 1537.5357 $11 663.44162 s-12 301.04848 513 140.39394 514 66.835067 515 32.116860 SlG 15.563329 517 7.6802180 518 3.6806471 519 1.7683130 (20 .85604042 (21 .37780012
$24
6611.767720
1s
$1
523
Viria.l theorem
Orbital
52
522
-13223.54860
Kinetic energy
.19248201
XI9180726 .03768654
.OOOOO24 .0000139 .0000568 HI02233 .0008945 JO34142 .0123697 .0406313 .1128670 .2485714 .3741696 .2863713 .0668989 .0010041 .0004509 -.0002210 .0000411 -.0000187 .0000134 -.OOOOO49 .OOOOO25 -.OOOOO13 .OOOOOO3
-.0000008 -.OOOOO45 -.0000184 -.0000725 -.0002903 -.0011121 -a040555 -.0136080 -.0397145 -.0983197 -.1880367 -.2132321 .0643626 .5795915 .4641930 .0588494 .0066057 -XI038752 .0024003 -.0015404 XI008760 -II004527 .0001133
.oooooO4 .OOOOO20 .0000082 .0000322 .0001288 .0004937 .0018020 .0060650 .0178256 .0448854 .0890476 .1084572 -.0392426 -.4643389 -.5472460 .4035168 .8405989 .1646004 .0075469 -.0015232 .0016416 -.0009815 .0002381
-.OOOOOO2 -.OOOOOO9 -.OOOOO36 -.oooo143 -.0000574 -.0002200 -.0008034 -.0027043 -a079643 -.0201110 -.0402476 -a496773 .0183961 .2352269 .3041698 -.2768220 -.9583609 a656879 .9573027 .3427114 .0119829 a001667 .0003900
.OOOOOO1 .OOOOOO3 .ooooo12 .OOOOO47 .0000187 .0000719 JO02623 XI008843 .0026010 JO65857 .0131601 .0163908 -JO62692 -.0782586 -.1051725 .1017228 .3708351 -.0413363 -.5542432 -.3890523 .3744523 .6059909 .3679276
133
TABLE 52-02. Te
h 5a 59 510 511 512 513 514 (15 (16 517 (18 Cl9 520 521 522 523 524
510 Cl1 512 513 514 (15 $16 517 518 Cl9 520 hl
3P
( 23s, 18p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
Energy
-161.73432
-31.08395
-4.95237
-0.35967
.0000383 BOO1597 BOO8459 AI034915 .0125713 .0363997 .0806147 AI953560 -.0481625 -.3413284 -.3026554 .3628854 .6232606 .2343156 .0184627 -.OoOO799 BOO7250 -.0000543
-.0000107 -.0000440 -AM02557 -.0009648 -JO35027 -.0100834 -.0225695 -.0263243 .013g618 .1027853 .0858956 -. 1346662 -.2630471 -.0732600 .3059553 .4384260 .3708900 .0591256
27678.855 9909.4439 3775.0251 1537.5357 663.44162 301.04848 140.39394 66.835067 32.116860 15.563329 7.6802180 3.6806471 1.7683130 .85604042 .37780012 .19248201 .09180726 .03768654
.0001918 .0008049 XI041983 .0172405 .0598887 .1655946 .3350105 .3919491 .1849625 .0189335 .0019434 -.0010773 BOO5834 -BOO4085 .0002473 -BOO1554 .0000638 -.0000152
-.0000888 -AI003731 -.0019569 -.0081193 -.0289077 -.0834935 -. 1808760 -.2160122 .0624969 .5241582 .4541666 .0819644 .0030847 .0000416 BOO3233 -BOO2583 .0001011 -.0000272
Orbital
3d
4d
Energy
-22.51227
-2.03809
1537.5357 663.44162 301.04848 140.39394 66.835067 32.116860 15.563329 7.6802180 3.6806471 1.7683130 .85604042 .37780012
BOO5622 .0023451 .0122428 XI471467 .1446801 .3082383 .4011795 .2561484 .0573520 .0011977 .0006750 -.0001958
-.0002284 -BOO9259 -.0049973 -.0190518 -MO4322 -.1266351 -.1570983 .0028902 .3322335 .4519712 .2869576 .0776465
5P
TABLE 52-03.
Te
Nuclear charge No. of electrons
3P
( 238, lQp, 13d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
52 52
S 23 5 0
P 19 3 4
D 13 2 0
Coupling coefficients KY
= -0.16666667
Total energy -6611.782405
$1 52 53 $4 55
SG h (8
59 $10 511 512 513 514 $16 SlG 517 (18 SlS 520 521 522 523 $24
KY = -0.01666667
Potential energy -13223.56170
Kinetic energy
Virial theorem
6611.779290
-2.OOOOOO47
Orbit al
18
28
38
4s
5s
Energy
-1130.91675
-172.75535
-35.75483
-6.64695
-0.70052
34373998. 5646156.6 1361360.7 390435.17 123657.08 40897.075 14210.858 5330.32Q6 2176.1064 956.00731 443.46495 212.16536 102.90842 50.481670 24.798545 12.329169 6.2092506 3.0594356 1.4790793 .71295957 .32551912 .15957951 .07737859 .03576927
.OQOOO36 .0000243 .0001224 .0005230 .0020775 AI079183 .0270544 .077Q460 .18OQ433 .3142769 .3460211 .1716052 .0182833 .0016046 -.0010473 .0007212 -BOO5472 .0003501 -6002101 .0001229 -.OQOO673 .0000326 -.OOOOO85
.oOOOOO5 -.OOOOO12 -.OOOOO79 .OOOOO35 .0000176 -.0000397 .0000754 -.0001698 -6006752 .0002QQ6 -.0025889 .0011500 .0039897 -JO89657 .OllQQQ8 -.0268185 .0305537 -X%75088 .0647854 -. 1394518 .1021359 -.2OQ3176 .0718608 -. 1342812 -.1868460 .2823135 -.5802225 .6193006 -.3001602 .2822280 .7080464 .0164203 .0036821 .6335005 -.0020404 664 1952 .OlOQ883 -.0006030 -.OQ44QQ7 AI027346 BOO3267 -.0014075 -.0001557 .0003612 .0000412
-.OOOoOO2 -.OOOOO16 -.OOOOO78 -.0000336 -.0001334 -.0005130 -6017771 -AI053628 -.0136471 -.0292218 -AI462028 -.03396QQ .OQ21348 2QQ4204 .184Q6Q6 -.5759198 -.8131246 .4419545 .8800814 .1973258 .0018331 .0011862 .0000508
.OOOOOO1 .OOOOOO5 .OOOOO26 6000110 .0000435 .0001678 .0005800 .0017550 .OQ44533 QOQ5920 .0150718 .0113975 -.0311177 -.OQQ6161 -AX71264 .2187655 .3131355 -.20363Q6 -.5915811 -.2342706 .5211454 .5QOOOO6 .2293444
135
TABLE 52-03. Te
SG h 58 59 510 511 512 513 514 $16 SlG 517 $18 519 520 521 522 $23 524
s9 (10 $11 512 513 514 S1t Cl6 $17 518 519 520 221
3P
( 238, 19p, 13d; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-161.73432
-31.08399
-4.95251
-0.35978
.0000195 .0000890 .0004677 .0019497 JO68797 .0210253 .0520032 .0940271 XI624218 -.1417531 -.3930067 -. 1407527 .5021199 .5570520 .1452866 .0080862 .0005828 BOO3887 -.0000345
-.OOOOO54 -.0000248 -.0001292 -JO05427 -.0019031 -.0058598 -.0144240 -.0263623 -.0169315 .0409450 .1193732 .0319531 -.1840606 -.2501230 .0073150 .3803301 A488519 .2760528 .0372197
40897.075 14210.858 5330.3296 2176.1064 956.00731 443.46495 212.16536 102.90842 50.481670 24.798545 12.329169 6.2092506 3.0594356 1.4790793 .71295957 .32551912 .15957951 .07737859 .03576927
.0000983 BOO4438 .0023492 .0096111 .0335369 AI977646 .2290443 .3755230 .3246780 .1008467 .0056740 .Ocm7645 -.0004305 BOO1276 -.0001056 .0000586 -.0000351 .0000165 -.OOOOO44
-.0000454 -.0002058 -.0010914 -JO45065 -.0159651 -AM81454 -.1186631 -.2091734 -.1510980 .2307213 .5703299 .3 147742 .0367714 .0028789 -.ooo6325 .0005080 -BOO3455 BOO1532 -.0000436
Orbital
3d
4d
Energy
-22.51230
-2.03823
2176.1064 956.00731 443.46495 212.16536 102.90842 50.481670 24.798545 12.329169 6.2092506 3.0594356 1.4790793 .71295957 .32551912
.0002590 .0010590 II053975 .0221100 .0750294 .1969791 .3512382 .3701840 .1792189 .0292810 BOO7793 .0001115 -.0000470
-.0001030 -BOO4279 -.0021622 -.0089871 -.0306954 -.0822777 -.1431531 -.1302177 .0904519 .3857545 .4341727 .2217993 .0485718
136 TABLE 53-01.
I
Nuclear charge No. of electrons
2P
( 21s, 17p, 12d; 22 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
53 53
S 21 5 0
P 17 3 5
D 12 2 0
Coupling coefficients K,m’ = -0.06666667
Total energy -6917.974496
Sl 52 53 54 25 SG h SS 59 Cl0 $11 512 513 514 515 Cl0 517 (1s 519 520 521 522
Kgp = 0.00533333
Potential energy -13835.95140
Kinetic energy
Virial theorem
6917.976860
-1.99999966
Orbital
1s
2s
3s
Energy
-1177.18495
-180.94851
-37.93385
16524617. 2851879.9 747606.22 216669.56 66570.817 21349.644 7349.1960 2763.6126 1124.9154 489.20524 221.43068 102.60686 48.267266 22.664814 10.800470 5.0798598 2.4017248 1.1184994 .47349962 .24041397 .10988872 .04429043
9000093 9000564 9002614 .0011609 9048539 .0187678 .0615889 .1630512 .3184327 .3776483 .1858380 .0145992 .0025227 -.0017733 .0011663 -9007995 9005 102 -.0002865 9001656 _.0000881 9000213
-9000030 -9000183 -9003774 -.0015848 -.0061856 -.0209181 -.0594168 -.1366349 -.2220884 -.1458157 .3353441 6457995 .2187269 9038826 9024480 -.0013821 .0005410 -9003023 .0001603 -9000369
.OOOoO13 9000082 9000378 .0001682 9007061 JO27628 JO93720 .0269313 9633187 .1085751 .0776297 -.2250889 -6444590 -. 1326949 .9139455 .4229380 9000739 .0114931 -9055 168 .0028090 -9007029
4s
-7.24383 -.OOOOOO6 -9000037 -9000171 -9000757 -9003190 -9012442 -9042407 -.0121524 -.0289179 -.0495347 -.0375719 .1139108 .3380380 9996781 -.8729044 -.5152215 .9289641 .5887226 .0245069 9032584 -9003406
5s -0.82088 .OOOoOO2 .OOOOO12 9000058 9000258 9001085 JO04231 9014435 9041344 9098610 .0168902 .0129547 -.0396243 -.1185497 -.0377471 .3471833 .2114097 -.5043604 -.5772093 .2630416 .6740756
137 TABLE 53-01. I
SG 57 58 59 510 511 512 513 514 Cl5 $16 517 $18 (19 ho 521 522
$3 SQ 510 $11 212 513 514 515 (16 517 518 cl9
2P
( Zls, 17p, 12d; 22 < )
(continued)
Orbit al
2P
3P
Energy
-169.65953
-33.12166
21349.644 7349.1960 2763.6126 1124.9154 489.20524 221.43068 102.60686 48.267266 22.664814 10.800470 5.0798598 2.4017248 1.1184094 .47349962 .24041397 .10988872 .04429043
.0003300 JO14854 .0076613 .0299967 a77706 .2443327 .4038644 .3181398 .0739923 .0020566 .0001653 -.0001281 -.00003 19 .0000132 -.OOoOO97 .ooooO52 -.OOOOo11
Orbit al
3d
Energy
-24.28513
2763.6126 1124.9154 489.20524 221.43068 102.60686 48.267266 22.664814 10.800470 5.0798598 2.4017248 1.1184094 .47349962
.0001721 MKKt288 m51793 .0239180 .0859634 .2324785 .3985601 .3579906 .1176382 II062637 .0012047 -a003489
-.0001536 -.Om6929 -.0036005 -.0143114 -XI482293 -. 1273407 -.2269036 -. 1292777 .3463411 SW4867 .1985379 m54359 .0031715 -SKI14498 .ooO8615 -.ooO3624 .OOOo854 4d -2.40077 -.OOoO719 -.ooO3783 -.0021656 -.0099246 -.0365508 -a994290 -. 1676034 -.0983402 .2312823 .4798290 .3671155 .1013194
4P
5P
-5.47286
-0.40292
.0000672 .0003017 XI015788 XI062648 .0213469 .0567556 .1035034 .0513008 -.2173165 -.4354725 .1006816 .6770578 .3723590 .0313421 MI16394 JO04388 .0001950
-.Ooool97 -.0000892 -.0004635 -.0018513 -.0062797 -.0168247 -.0305476 -.0152021 .0689258 .1375470 -.0483855 -.2926079 -.1618851 .2744841 .4612752 .3972580 .0624836
138 TABLE 53-02.
I
Nuclear charge No. of electrons
“P
( 23s, 18p, 12d; 24 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
53 53
S 23 5 0
P 18 3 5
D 12 2 0
Coupling coefficients K,P” = -0.06666667
Total energy -6917.977638
51 52 53 54 55 SC h ss 59 510 511 512 513 Cl4 515 SlG 517 518 519 s20 $21 522 523 524
K,M = 0.00533333
Potential energy -13835.94910
Kinetic energy
ViriaI theorem
6917.971450
-2.oooooo90
Orbit aI
IS
2s
3s
4s
58
Energy
-1177.18599
-180.94909
-37.93428
-7.24413
-0.82099
55659284. 9634749.3 2557133-l 815706.72 263868.70 88754.657 30548.501 10940.161 4186.5895 1708.8359 739.98532 336.22002 156.82315 74.798241 36.145361 17.320341 8.5160864 4.0996382 1.9894281 96502538 .42308810 .21048106 .10324373 94556301
9000020 .0000126 6000524 9002092 9008367 6031484 .0115223 .0376523 .1049158 .2344562 .3655551 .3045245 .0826374 9017356 9007458 -9004042 9001614 -9000990 6000642 -9000328 9000172 -9000089 9000023
-.OOOOOO7 -.OOOOO41 -9000170 -9000680 -9002719 -6010265 -Xl037808 -.0126019 -.0367880 -9916986 -. 1790694 -.2189520 .0195282 5407891 .5084304 .0853066 9035420 -9019345 .0012482 -6008826 6094955 -9002573 .0000700
.OOOOOO3 -.OOOOOO1 6000018 -.OOOOOO8 6000076 -6000034 6000303 -9000137 9001211 -9000546 9004577 -9002063 -6007608 6016861 .0056401 -9025445 .0165604 -6074886 9419862 -.0190271 9847253 -.0387429 .1111582 -.0514069 -.0130715 9059178 -.4189347 .2138884 -.5893844 .3276522 3010182 -.2025731 .8823895 -.9831941 .1987986 -9450443 .9712277 .0100701 -9019764 .3932853 .0019307 .0115795 -9011771 .0021208 -.0000569 6003047
.OOOOOO0 .OOOOOO3 9000012 9000046 9000186 9000702 .0002587 9008662 JO25465 9064859 .0131915 .0176412 -.0021957 -.0740954 -.1174759 .077&M .3967764 .0084409 -.5817400 -.4492346 .4258115 .6145009 .3362867
139
TABLE 53-02. I
57 58 59 510 511 512 513 514 515 SlG 517 518 519 f20 c21 522 523 524
510 s-11 f12 s-13 514 515 SlG 517 518 519 520 (21
2P
( 239, 18p, 12d; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-169.66016
-33.12213
-5.47313
-0.40303
.0000353 .0001466 .0007705 a031929 .0114795 .0340396 .0774708 .1008856 -.0267956 -.3302653 -.3387455 .3212313 .6399179 .2578152 .0190315 .0011505 a005759 .0001033
-.0000104 -.0000429 -.0002281 -a009364 -.0033977 -.0100104 -.0230376 -.0296212 .0082580 .1058536 .1036629 -. 1286993 -2910869 -.0861891 .3464104 A424426 .3331668
30548.501 10940.161 4166.5895 1708.8359 739.98532 336.22002 156.82315 74.798241 36.145361 17.320341 8.5160864 4.0996382 1.9894281 96502538 .42308810 .21048100 .10324373 .04556301
BOO1736 BOO7220 .0037591 .0154374 .0538651 .1522314 .3188454 .3967493 .2098289 .0273361 .0011660 -.0006051 .0003057 -.0002501 BOO1473 -.0000957 .0000442 -.0000110
-.0000806 -.0003371 -.0017570 -.0073106 -.0260266 -.0769128 -.1715684 -.2235253 .0210490 .5025327 .4855755 IN78733 AI038465 BOO1269 BOO2876 -BOO2624 .0001061 -.0000327
Orbital
3d
4d
Energy
-24.28552
-2.40099
1708.8359 739.98532 336.22002 156.82315 74.798241 36.145361 17.320341 8.5160864 4.0996382 1.9894281 96502538 .42308810
BOO4837 .0020828 .0106478 .0427350 .1310852 .2954717 A090589 .2704595 AM61234 .0010385 .0010681 -BOO3186
-.0002029 -BOO8448 -.0044819 -.0177567 -.0563963 -.1253723 -. 1670305 -.0126138 .3222714 .4606930 -2937291 .0736609
140 TABLE 53-03.
I
Nuclear charge No. of electrons
Coupling
Total energy -6917.978052
52 53
$4 $6 SC $7 g8 s9 510 511 512 513 514 515 S-16 517 $18 519 520 Sil 522
( 238, 18p, 13d; 24 g )
Symmetry Number of Number of Open-shell
53 53
S 23 5 0
species basis functions closed shells occupation
P 18 3 5
D 13 2 0
coefficients
K;r” = -0.06666667
f1
2P
K;”
= 0.00533333
Potential energy -13835.94730
Kinetic energy 6917.969220
Orbital
1s
2s
3s
Energy
-1177.18597
-180.94912
-37.93434
43798812. 7958696.7 2208276.1 711488.89 232229.81 77563.323 26614.639 9518.8812 3633.0285 1485.6674 646.30117 295.87727 139.49145 67.197198 32.647340 15.976484 7.9683698 3.8601582 1.8753171 .92224446 .41411648 .21099994
523
.10339493
$24
SM27Q630
.OOOOO27 .0000153 .0000620 JO02453 BOO9821 JO37478 .0136416 AM45173 .1221015 .2614308 .3750143 .2682932 .0563986 .0013014 -BOO0742 BOO1442 -BOO2068 .0001434 -.0000914 .0000568 -.0000319 .0000162 -.OOQOO42
Virial theorem
-.OOOOOO9 -.OOOOO50 -.0000201 -.0000797 -.0003192 -.0012227 -St044830 -.0149665 -.0433081 -.1050522 -* 1939275 -.2050260 AI941502 .5863662 A19664 .0542769 .0059960 -.0035432 HI21745 -.0014119 BOO7948 -BOO4059 .0001044
.OOOOOO4 .OOOOO22 .OOOOO9O .0000355 BOO1422 BOO5451 .002OUO3 .0067005 .0195351 AM82699 .0926137 .1055764 -.0581639 -.4814348 -.5270334 .4311268 .8257451 .1592063 XI84886 -.0020304 JO18345 -.0010951 BOO2676
-2.OOOOO128
48
5s
-7.24418
-0.82100
-.OOOOOO2 -.OOOOO10 -.OOOOO40 -.0000160 -.0000641 -BOO2458 -.0009023 -.0030246 -JO88325 -.0219079 -.0423833 -.0491141 .0280079 .2477272 .3000034 -.3071663 -9660153 .0875172 9637924 .3337882 .0128069 .0000829 .0005229
.OOOOOO1 .OOOOOO3 .OOOOO14 .OOOOO55 .0000218 .0000837 AI003067 .0010298 .0030029 AI074718 .0144259 .0169046 -.0099075 -.0858416 -.1087178 .1187638 .3906822 -.0504103 -6006487 -.3971723 .4351756 .5992752 .3412623
141 TABLE 53-03. I
h
sa 29
510 511 512 513 Cl4 (15 $16 $17 SlS (19 520 521 522 523 524
59 fl0 $11 212 513 514 515 $16 517 518 S-19 (20 f21
2P
(continued)
( 238, 18p, 13d; 24 5 )
Orbital
2P
3P
4P
5P
Energy
-169.66017
-33.12217
-5.47317
-0.40304
26614.639 9518.8812 3633.0285 1485.6674 646.30117 295.87727 139.49145 67.197198 32.647340 15.976484 7.9683698 3.8601582 1.8753171 .92224446 .41411648 .21099994 .10339493 .04270630
.0002206 XI009217 .0047856 .0192801 .0653567 .1751045 .3404756 .3816433 .1735532 .0172668 JO17513 -.0009943 .0005279 -XI003769 JO02266 -.0001419 .0000597 -.0000136
Orbit al
3d
Energy
-24.28560
3633.0285 1485.6674 646.30117 295.87727 139.49145 67.197198 32.647340 15.976484 7.9683698 3.8601582 1.8753171 .92224446 .41411648
.0000940 .0005070 XI028885 .0134875 .0511115 .1508200 .3130483 .3967395 .2456002 .0542438 mO9613 JO06727 -.0002066
-.0001026 -JO04296 -XI022433 -.0091400 -.0318022 -.0891507 -. 1858043 -.2096257 .0799334 .5291427 .4404999 .0791950 XI029462 .0000839 .0002548 -.0002292 .0000816 -.0000241 4d -2.40103 -.OOoO377 -.0002143 -.0011767 -.0056709 -.0213 144 -.0649730 -.1324883 -. 1587767 .0140604 .3463996 .4532401 .2686940 x%79222
.OoOO450 .ooO1867 JO09844 JO39921 .0140502 .0395013 .0842407 XI936458 -.0587545 -.3538758 -.2942704 .3776564 .6223231 .2227428 .0186001 -.0002001 .0012199 -.OOOO6O7
-.0000133 -.OOoO547 -.0002912 -.0011716 -.0041580 -.0116221 -.0250669 -.0274112 .0179807 .1138249 .0880709 -. 1500242 -.2881729 -.0605280 .3470530 .4282966 3454716 .0557705
142 TABLE 53-04.
I
Nuclear charge No. of electrons
2P
( 239, 19p, 13d; 24 5 ) Symmetry Number of Number of Open-shell
53 53
S 23 5 0
species basis functions closed shells occupation
P 19 3 5
D 13 2 0
Coupling coefficients qg
= -0.06666667
Kiq’ = 0.00533333
Total energy
Potential energy
-6917.979183
S-1
s2 53 54 55
!k 57 ss ss 510
Sll 512 513 (14 515
SlC 517
518 510 520 521 522 523 524
-13835.96630
Kinetic energy
ViriaI theorem
6917.987100
-1.99999886
Orbital
1s
2s
3s
Energy
-1177.18560
-180.94879
-37.93412
28914977. 5108349.7 1370227.9 421376.41 133722.13 44115.505 15336.873 5740.5978 2339.6937 1024.9685 474.47136 227.72307 110.91103 54.635034 26.961120 13.427839 6.7744567 3.3211334 1.6286266 .81634484 .37650239 .19180534 69651530 .03962555
6000045 6000272 6001170 9004881 .0019884 6075523 .0258788 .0750265 .1756357 .3101737 .3483516 .1797031 .0219772 9012633 -.0007531 .0005187 -6004171 6002772 -9001780 6001085 -9000597 9000297 -.OoOOO77
-.OOOOO15 -6000088 -.0000380 -JO01587 -6006470 -.0024719 -6085803 -.0257984 -9653180 -.1366112 -.2079141 -. 1429169 .2545425 .6165778 .3076662 .0213627 .0039796 -9023390 .0012600 -9008129 6004464 -9002202 6000578
.OOOOOo7 6000039 9000169 .0000707 .0002883 .0011025 .0038331 .0115880 .0296627 6636568 .1016313 .0765260 -. 1675863 -.5683016 -.3470173 .6671032 .6743399 .0770891 .0115602 -6051167 .0031713 -9017081 6004309
4s
5s
-7.24412
-0.82102
-.OOOOOO3 -.OOOOO18 -.OOOOO76 -9000319 -.ooo4977
-.0017280 -9052403 -.0134094 -.0290462 -9465381 -.0364882 .0835177 .2963044 .2132963 -.5407576 -.8611051 .3948576 .8968007 .2153076 9098827 -9011856 9007821
.OOOOOO1 .OOOOOO6 6000026 9000109 .0000441 9001694 6005872 6017852 .0045570 .0099230 .0158181 .0127046 -.0293600 -. 1028071 -.0797488 .2134603 .3488865 -. 1926973 -.6258714 -.2653819 .5183788 .5666944 .2792119
143 TABLE 53-04. I
$3 $7 50 59 510 511 512 513 514 515 SlG 517 518 $19 520 521 522 523 524
29 510 511 512 513 $14 $15 516 517 $18 $19 520 521
2P
(continued)
( 238, lgP, 13d; 24 < )
Orbital
2P
3P
4P
5P
Energy
-169.65990
-33.12197
-5.47312
-0.40308
-.0000429 -a001942 -.0010369 -.0042947 -.0153946 -.0465137 -.1149170 -.2061774 -. 1620193 .2049229 .5677173 .3366373 .0425048 a027339 -.0005899 .0005116 -.0003701 .0001400 -.0000347
.0000186 .0000853 .0004509 .0018874 .0067308 .02063 12 .05 10894 .0941621 .0689039 -.1290983 -.3971487 -. 1674702 .4945990 .5602619 .1528025 .0137854 -.0009634 DO14418 -a001437
-.OOOOO55 -.0000252 -.0001322 -a005579 -a019772 -a061062 -.0150491 -.0280406 -.0199339 .0397154 .1284149 .0432135 -. 1957021 -.2726635 .0060502 .3855974 .4130083 .3078215 Sk443852
44115.505 15336.873 5740.5978 2339.6937 1024.9685 474.47136 227.72307 110.91103 54.635034 26.961120 13.427839 6.7744567 3.3211334 1.6286266 .81634484 .37650239 .19180534 a965 1530 .03962555
.0000923 .0004167 .0022206 m91188 .0321907 a941143 .2210907 .3691756 .3323995 .1113379 .0070109 ml9334 -.0005598 .0002263 -.0001735 .0001002 -.OOOO607 .0000260 -.OOOOO55
Orbit al
3d
4d
Energy
-24.28535
-2.40099
2339.6937 1024.9685 474.47136 227.72307 110.91103 54.635034 26.961120 13.427839 6.7744567 3.3211334 1.6286266 .81634484 .37650239
a002442 .0010104 .0051612 .0210169 .0716603 .1896927 .3452658 .3749733 .1882659 .0321703 .0004089 a002937 -.0001032
-.0000996 -JO04224 -JO21226 -JO88178 -.0301391 -.0817420 -.1451231 -. 1388347 .0850525 .3935290 .4270798 .2167841 .0508502
144 TABLE 53-05.
I-
Nuclear charge No. of electrons
Total energy -6918.069666
Cl (2 53 54 a
SG c7 58 $9 510 511 (12 513 514 $15 SIG 517 (18 519 520 s21 522
‘S
( 21s, 17p, 12d; 22 5 )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
53 54
Potential
Orbital
1s
Energy
-1176.89115
23220376. 3284211.0 764092.71 216669.56 65588.279 21184.539 7349.1960 2766.9007 1127.0292 490.06512 221.43068 102.60686 48.335266 22.744338 10.872042 5.1537495 2.4308994 1.1134635 .45202999 .20442370 .08449773 .02937552
energy
Kinetic energy
-13836.13310
.OOOOO65 .0000532 .0002638 a011796 XI049557 .0187545 a613797 .1627909 .3178116 .3782356 .1863929 .0143473 .0026854 -XI018843 XI012373 -BOO8250 a004934 -BOO2509 BOO1234 -.0000588 .0000148
S 21 5 0
3s
-180.65496 -37.64032 -.OOOOO21 -.0000173 -.0000857 -.0003835 -.0016180 -.0061825 -.0208450 -.0593217 -.1362723 -.2223216 -.1461062 .3349982 A445212 .2201079 .0041247 AI024615 -.0013260 .0004630 -.0002219 .0001069 -.0000254
D 12 2 0
Virial theorem
6918.063400
2s
P 17 4 0
-2.OOOOOO91
4s -6.95030
.OOOOOO9-.oooooO4 .OOOOO77 -.OOOOO35 .0000382 -.0000172 .0001709 -.OOoO770 BOO7209 -.0003256 .0027613 -AI012437 a093395 -.0042246 .0268861 -.0121353 a631503 -.0288225 .1086548 -AM96158 .0778293 -.0375232 -.2249542 .1134842 -AM24213 .3376709 -. 1380632 .1010460 9060944 -.8576489 .4303221 -.5367819 XI050768 .9252229 .0091711 A044087 -JO36856 .0169260 JO16525 .0052187 -.0004418 -.0009310
5s -0.55613 .OOOOOO1 .OOOOOll .OOoOO57 .0000254 .0001077 .m4111 Al013982 .0040131 .0095572 .0164399 .0125973 -.0384273 -.1149662 -.0374834 .3318898 .2128236 -.4827836 -.5756516 .3438437 .6949313 .3145210
145 TABLE 53-05. I-
SG 57 S8 SQ 510 (11 512 513 514 515 SIG 517 518 519 520 521 522
58 SQ $10 511 (12 513 514 515 SIG 517 518 519
lS
( 218,
17p, 12d; 22 5 )
(continued)
Orbital
2P
3P
Energy
-169.36612
-32.82851
-5.18014
-0.12896
-.0001551 -.0006889 -.0035949 -.0142482 -.0482054 -.1275227 -.2266377 -. 1295105 .3426113 .5995797 .2026774 .0074170 .0024449 -.0008648 .0004510 -.0001802 .0000460
.0000679 .0003002 .0015768 .0062416 .0213424 .0568784 .1034057 .0515490 -.2151663 -.4340888 .086Q400 .6822616 .381Q453 .0261212 .0018806 -.0005381 .0001960
-.0000185 -.0000821 -.0004285 -.0017069 -.0058119 -.0156037 -.0282530 -.0141275 a631171 .1269785 -.0400531 -.2715467 -. 1536222 .30382QO .4715023 .3629182 .0868549
21184.539 7349.1960 27669007 1127.0292 490.06512 221.43068 102.60686 48.335266 22.744338 10.872042 5.1537495 2.4308994 1.1134635 .45202999 .20442370 .08449773 .02937552
.0003332 .0014768 .0076488 .0298672 .0977256 .2446908 .4033592 .3178570 .0745245 .0021396 .0001760 -.0001336 -.0000273 .OOOOO69 -.0000051 .0000023 -.OOOOOo6
Orbit aI
3d
4d
Energy
-23.99187
-2.10785
2766.9007 1127.0292 490.06512 221.43068 102.60686 48.335266 22.744338 10.872042 5.1537495 2.4308994 1.1134635 .45202999
.0001718 .0009231 m51731 .0239460 .0858703 .2315665 .3967926 .3575448 .1198302 .00748QO .OOOQ111 -.0002635
-.0000716 -.0003769 -.0021583 -.OOQ9463 -.0364674 -.0991066 -.1666082 -.1003212 .2238670 .4835741 .3775431 .0964261
4p
5P
146 TABLE 54-01.
Xe
Nuclear charge No. of electrons
Total energy -7232.132034
lS
( 215, 17p, 12d; 22 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
54 54
Potential energy -14464.26350
Kinetic energy
S 21 5 0
P 17 4 0
D 12 2 0
Virial theorem -2.OOOOOO07
7232.131500
Orbital
IS
2s
38
48
58
Energy
-1224.39658
-189.33955
-40.17516
-7.85585
-094418
17406192. 3011538.7 53 792091.87 k 230587.85 55 71055.064 SG 22818.101 s-7 7854.5129 58 2951.2282 SCJ 1201.3225 S-10 522.83644 (11 237.19332 512 110.24499 513 52.022218 514 24.524048 (15 11.720477 (16 5.5464559 517 2.6340904 frs 1.2352425 $19 .52594356 520 .26702167 51 52
521
.12420075
522
II4985604
.OOOOOQl .OOoO551 .0002540 .0011219 JO46823 .0181052 .05Q6087 .1586503 .3126628 .3787187 .lQ48415 .0175877 .0023974 -.0016917 .0011284 -.0007859 .0005047 -MI02841 .0001636 -.0000874 .0000215
-.OOOOO30 -.0000179 -MI00827 -MI03651 -.0015306 -.0059722 -.0202479 -.0577OQO -. 1333917 -.2198666 -.1552231 .3084857 6492939 .2412218 JO49759 II032741 -.OOlQ407 .0008551 -JO04836 JO02595 -.OOoO617
.OOOOO13 -.OOOOOO6 -.OOOOO36 -.0000169 .0000370 -.0000744 .0001634 -MI03128 .0006846 -.00121Q6 .0026776 .OOQ1060 -.0041669 -.0119793 .0262480 -.0286325 a320042 -.04Q6QO3 .1076803 -MO3415 .0827213 .1052775 -.2057587 .3382547 -.6386522 .1339802 -.1874216 .8Q64983 -.8520046 -.58Q6441 .4632089 .9128545 .0030683 .6266Q62 .01275OQ .0277786 -.0062800 .0040320 .00321OQ -.0004302 -.0008250
.OOOOO13 .OOOOO59 .0000262 .OOOllOO .0004287 JO14662 .004212Q .OlOOQ36 .0175145 .0143787 -.0378874 -. 1226418 -.0520297 .3506162 .2538550 -.5140601 -.6303173 .2885517 .6791259 .4024021
147
TABLE 54-M. Xe
S-G h St3 63 Cl0 (11 $12 513 514 515 516 517 518 510 520 521 522
S8 s9 Cl0 511 512 513 514 515 SlG 517 518 Cl9
‘S
( 21s, 17p, 12d; 22 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-177.78177
-35.22113
-6.00791
-0.45703
-.0001470 -.0006647 -.0034598 -.0137836 -AM65570 -. 1236925 -.2246767 -.1424655 .3222080
.0000653 BOO2936 .0015404 .0061212 .0209205 .0559236 .1040882 .0589137 -.2060240 -A475644 .0681298 .6821963 .3875591 .0326886 .0010076 -BOO1494 .0001112
-.oooo2oo -.OoOO9O5 -BOO4714 -JO18863 -JO64159 -.0172897 -.0320365 -.0182486 .0684408 .1480140 -.0387251 -.3128506 -. 1767049 .3014345 .4617796 .3824426 .0579136
22818.101 7854.5129 2951.2282 1201.3225 522.83644 237.19332 110.24499 52.022218 24.524048 11.720477 5.5464559 2.6340904 1.2352425 .52594356 .26702167 .12420075 .04985604
BOO3144 .0014176 Al073297 .0287601 LB40556 .2365952 .3987280 .3274130 .0822172 .0023890 .0003605 -BOO2553 .0000378 -.0000313 .0000179 -.OOOOO67 .OOOOO16
.2166915 .0071389 A034323 -.0016185 BOO9956 -.0004040 .0000981
Orbital
3d
4.d
Energy
-26.11843
-2.77750
2951.2282 1201.3225 522.83644 237.19332 110.24499 52.022218 24.524048 11.720477 5.5464559 2.6340904 1.2352425 .52594356
.0001643 BOO8860 JO49476 .0228285 .0825170 .2254777 .3941256 .3644486 .1246635 .0075709 .0011150 -BOO3335
-.0000703 -BOO3715 -.0021204 -.0097370 -.0359901 -.0991899 -. 1705725 -. 1077534 .2249283 .4868931 .3676133 XI967270
148 TABLE 54-02.
Xe
Nuclear charge No. of electrons
Total energy -7232.135320
( 23s, 18p, 12d; 24 5 )
s
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
54 54
Potential energy -14464.26600
Kinetic energy
1s
2s
3s
Energy
-1224.39756
-189.33997
-40.17549
.OOOOO17 6000115 .0000527 MI02138 .0008705 .0032871 .0116550 .0368071 II981224 .2149771 .3454020 .3202296 .1113136 JO36764 .0018112 -6012049 .0007166 -.0004766 .0003139 -.0001743 .0000921 -6000474 .0000129
23 5 0
-.OOoOOO6 -.0000037 -.0000171 -.0000696 -6002834 -.0010728 -6038321 -.0123295 -.0344039 -.0832424 -. 1643982 -.2177214 -.0456187 .4704594 .5705052 .1292663 .0053689 -.0017502 .0011963 -.0008872 .0004900 -6002517 .0000709
.oOOOOO2 .OOoOO17 .OOOOO77 6000311 6001267 .0004801 6017159 6055389 .0155465 ,038 1984 .0777563 .1096268 .0247847 -.3469789 -.6304929 .1115583 .9196885 .3001680 -.0016927 .0069587 -6027451 6012223 -6003527
P 18 4 0
D 12 2 0
Virial theorem
7232.130660
Orbital 66136934. s2 11033719. 53 2761417.0 54 842223.18 SE, 268846.58 SC 89181.590 57 30987.339 5s 11335.594 so 4468.1172 510 1885.4290 511 837.41958 $12 387.71592 513 182.94167 514 87.535455 515 42.157866 516 20.366928 517 9.9854703 518 4.7376043 $19 2.3013613 520 1.1159395 521 .48552150 h2 .23648186 523 .11576478 524 .05620920 51
‘S
-2.OOOOOO65
4s
5s
-7.85607
-0.94427
-.OOOOOO1 -.OOOOOO8 -6000035 -.OOOO142 -6000579 -6002187 -6007840 -.0025240 -6071219 -.0174644 -.0360451 -.0508579 -.0130135 .1792853 .3448840 -.0598352 -.9754990 -.2710211 .9880380 .4693021 .0228968 -6002254 .0006831
.OOoOOO0 .OOOOoO3 .OOOOO12 6000050 6000204 6000769 .0002756 9008879 .0025046 .0061499 .0126983 .0179940 6045772 -6643362 -. 1267148 .0231752 .4061391 .1128544 -.5920235 -.5318232 .4204218 .6526615 .3208425
149 TABLE 54-02. Xe
h $8 f9 $10 $11 512 $13 514 $15 SlG 517 $18 519 s20 521 522 $23 524
SlO 511 512 513 514 $15 ZlG 517 518 519 520 221
‘S
( 23s, 18p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-177.78224
-35.22148
4.00812
-0.45713
-.0000843 -a003292 -JO16319 -JO64268 -.0223631 -x%61757 -. 1546283 -.2281605 -.0454093 .4380896 .5442001 .1405052 JO16556 SKI24661 -.0010038 .0005982 -.0002946 .0000837
.0000374 .0001456 .0007252 .0028521 JO99942 .0297284 .0705985 .1051933 SKI83414 -.2872472 -.3977720 .2323451 .6671347 .2989627 .0249242 -JO06893 a006764 -a001454
-.0000116 -.OoOO443 -.0002241 -.0008710 -JO30869 -MI91072 -.0218937 -.0322525 -.0024990 a961219 .1295866 -.1014701 -.3167792 -.1170249 .3590951 a4678206 .3037907 .0632557
30987.339 11335.594 4468.1172 1885.4290 837.41958 387.71592 182.94167 87.535455 42.157866 20.366928 9.9854703 4.7376043 2.3013613 1.1159395 .48552150 .23648186 .11576478 .05620920
.0001804 .0007030 .0034700 .0135338 .0461471 .1313442 .2886589 .4013270 .2508792 .0414829 .0022776 -.0009230 JO05332 -JO03978 .0002327 -.0001554 .0000777 -.0000225
Orbital
3d
4d
Energy
-26.11871
-2.77767
1885.4290 837.41958 387.71592 182.94167 87.535455 42.157866 20.366928 9.9854703 4.7376043 2.3013613 1.1159395 .48552150
SKI04328 .0016644 .0087119 .0347543 .1135454 .2694490 .4016878 .3097234 .0855475 .0019516 .0013082 -.0003823
-.0001873 -.0006872 -.0037790 -.0147657 -.0501206 -.1176424 -.1721348 -.0506585 .2974642 .4720690 .3138962 .0773264
150 TABLE 54-03.
Xe
Nuclear charge No. of electrons
Total energy -7232.135654
51
52 S-3 54
55 SG h f8
59 510
(11 $12 513 514 515 SlG 517 518
(19 $20 521 522 $23 524
‘S
( 238, 18p, 13d; 24 ( ) Symmetry specie8 Number of basis functions Number of closed shells Open-shell occupation
54 54
Potential energy -14464.26630
Kinetic energy
s 23 5 0
P 18 4 0
D 13 2 0
Virial theorem -2.OOOOOO70
7232.130620
Orbital
1s
2s
38
48
58
Energy
-1224.39736
-189.33993
-40.17547
-7.85611
-0.94428
55603180. 9170317.9 2384591.1 750840.17 247022.00 83550.392 28899.639 10365.673 3966.3185 1619.6904 703.77373 321.58951 151.64127 73.119193 35.584372 17.476130 8.7799261 4.2809560 2.0806959 1.0158551 .46239579 .22527369 .11244222 .05614752
.0000022 .0000142 .0000614 .0002404 JO09432 .0035387 .0128721 .0419355 .1157675 .2521150 .3720646 .2814667 .0648383 .0018706 -.0001242 .0002100 -.0002656 .0001817 -.0001148 .0000709 -.0000389 .0000192 -.OOOOO53
-.OOOOOO7 -.OOOOO46 -.0000200 -.0000782 -.0003071 -JO11555 -.0042342 -.014OQ16 -.0409539 -.1004319 -.1890763 -.2108064 .0645906 .5667366 .4703975 .0668357 II064125 -.0036063 xl021923 -.0014292 .0007845 -.0003856 .0001073
.OOOOOO3 -.OOOOOO1 .OOOOO21 -.OOOOOO9 -.OOOOO41 -.0000160 .0000350 -MI00627 JO01373 -.0002358 .0005171 -.0008656 .0018967 -.00288Q4 .0063314 -II084793 .0185373 -.0212172 II462578 -.0418701 .0904224 -.0508230 .1083481 .0190645 -.0398342 .2381958 -.4577130 .3173153 -.5570282 .358OQQO -.2497712 -.9848503 .8510286 -.0147345 .1973930 .0062305 9921991 .3661943 JO03425 .0112205 .0004582 .0018677 -.0004015 .OOOOQ34 .0001521
.OOOOOO1 .OOwOO3 .OOOOO14
.0000830 .0003042 .0010169 .0029803 .0074788 .0147360 .0180645 -.0070183 -.0853856 -. 1185522 .0998922 .4124319 -.0023358 -.6373638 -.4470701 .4903QQl .6229761 .2Q40622
151 TABLE 54-03. Xe
57 58 s-9 510 Cl1 512 513 514 (15 $10 517 518 s19 $20 521 522 S-23 524
59 s-10 511 $12 513 514 515 SlG $17 $18 (19 520 521
‘S
( 23s, 18p, 13d; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-177.78218
-35.22146
~.00814
-0.45714
.0000425 .0001748 MI09239 .0037768 .0133923 .0382693 .0830063 XJ985648 -.0453950 -.3434084 -.3261300 .3418339 .6475921 .2354989 .0172564 .0000664 JO04487 -.0001071
-.0000131 -.OoOO534 -JO02850 -.0011555 -.0041322 -.0117402 -.0257537 -.0301359 .0145786 .1154942 .1036554 -.1444153 -.3160279 -XI688879 .3815103 .4598171 .2804024 .0615810
28899.639 10365.673 3966.3185 1619.6904 703.77373 321.58951 151.64127 73.119193 35.584372 17.476130 8.7799261 4.2809560 2.0806959 1.0158551 .46239579 .22527369 .11244222 .05614752
DO02047 MI0845 1 .0044114 .0178816 .0612706 .1666674 .3308422 .3866639 .1882191 .0211678 .0019235 -.0010421 .0005511 -.0003971 JO02364 -.0001530 .0000777 -.0000225
-.0000957 -.0003959 -.0020767 -.0085134 -.0298990 -.0850513 -.1806912 -.2158857 .0529307 .5090804 .4629344 XI956201 .0024234 .0008759 -.0002294 .0000947 -.0000462 .0000122
Orbital
3d
4d
Energy
-26.11870
-2.77770
3966.3185 1619.6904 703.77373 321.58951 151.64127 73.119193 35.584372 17.476130 8.7799261 4.2809560 2.0806959 1.0158551 .46239579
.0000855 JO04628 .0026605 .0125360 .0480042 .1437362 .3048514 .3957866 .2568367 XI617567 .0011417 .0008355 -.0002718
-X000352 -.0002009 -.0011124 -.0054117 -.0205476 -.0635710 -.I328287 -. 1642204 -.OOO6718 .3388752 .4690440 .2679213 .0634786
152 TABLE 54+4.
Xe
Nuclear charge No. of electrons
Total energy -7232.136718
( 23s, 19p, 13d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
54 54
Potential energy
P 19 4 0
D 13 2 0
Virial theorem
7232.137710
-1.99999986
-14464.27440
1s
2s
3s
Energy
-1224.39729
-189.33989
-40.17546
9000050 9000285 9001170 6004611 9018045 9067696 .0232391 9692712 .1683554 .3072479 .3557858 .1890581 .0246576 9013342 -6007397 6005199 -9004257 9002839 -6001834 .0001117 -9000613 9000306 -9000079
S 23 5 0
Kinetic energy
Orbital 27836858. 52 5004535.0 $3 1393237.9 54 444046.84 a 146739.32 SC, 49486.969 57 17366.743 58 6469.8445 $9 2594.6977 Cl0 1117.8149 (11 510.59046 (12 243.20423 513 118.58010 514 58.745241 s-15 29.134164 S-16 14.594803 517 7.4329224 518 3.6685354 $19 1.8170005 s-20 .91913703 521 .42607960 522 .21882832 $23 .11141504 524 94678075 $1
‘S
-9006016 -9900093 -9000380 -9001501 -9005879 -9022172 -9077027 -.0237414 -6621883 -.1335990 -.2090912 -.1513109 .2324410 .6103362 .3303906 .0261132 6047379 -9028446 6016124 -9010376 .0905711 -9002828 9000744
9000041 9000170 9600671 9002629 9034537 .0106986 .0283219 9623674 a1023661 .0809813 -.1523836 -.5558094 -.3853650 .6178530 .7097344 .1001787 6097374 -9036995 9024168 -9013640 6003367
4s
5s
-7.85613
-0.94432
-.OOOOOO3 -6009019 -9000078 -9001198 -9004531 -6015749 -9048910 -.0129527 -.0287506 -6474573 -.0388404 .0764891 .2932999 .2358248 -.4961854 -9038921 .3116273 .9298770 .2461324 .0126966 -9013197 9009423
6000091 .OOOOOO7 6000027 9000108 9000421 6001595 6005533 9917222 9045511 .0101500 .0166847 .0139538 -.0278210 -. 1052682 .2027460 .3801377 -. 1569463 -6652962 -.3054538 .53 10875 .5674627 .2892695
153
TABLE 54-04. Xe
SG $7 58 SQ 00 $11 512 513 514 515 SlG 517 518 s-19 s-20 s21 522 $23 $24
SQ fl0 511 512 513 514 515 f1G 517 518 !hQ 520 521
‘S
( 238, 19p, 13d; 24 5 )
(continued)
Orbit al
2P
3P
4P
5P
Energy
-177.78221
-35.22146
-6.00817
-0.45719
.oooO166 .0000746 .0004055 .0017634 SKI64896 .0203477 .0509385 .0943032 .0742496 -.1180454 -.3952063 -.2006257 .4695411 .5804663 .1667416 .0153523 -.0019671 .0012043 -.0002510
-.OOoOO51 -.0000230 -.0001240 -a005435 -DO19875 -JO62793 -.0156439 -.0292965 -.0224392 .0379275 .1338104 .0570098 -.1961140 -.2988247 .0010002 .3992529 .4104314 .3017622 a453906
49486.969 17366.743 6469.8445 2594.6977 1117.8149 510.59046 243.20423 118.58010 58.745241 29.134164 14.594803 7.4329224 3.6685354 1.817ooO5 .91913703 .42607960 .21882832 .11141504 AM678075
.0000804 au03575 .0019580 AI083664 .0304531 .0912311 .2163907 .3632965 .3373052 .1209644 AM82783 .0012426 -a007557 AI003575 -.0002597 .0001526 -.0000952 .0000400 -.OOOOO88
-.0000375 -BOO1674 -.0009185 -.0039563 -.0146185 -AM52311 -.1128444 -.2035355 -. 1698749 .1814337 .5586392 .3576497 .0524260 .0020378 -.OOOOOOO .0001849 -a001547 .OOoO653 -.oOOO150
Orbital
3d
4d
Energy
-26.11867
-2.77772
2594.6977 1117.8149 510.59046 243.20423 118.58010 58.745241 29.134164 14.594803 7.4329224 3.6685354 1.8170005 .91913703 .42607960
.0002151 BOO9489 XI049270 .0203611 .0690112 .1833342 .3390181 .3757752 .1973715 .0369137 .0002402 .0004711 -.0001608
-.0000899 -.0004077 -.0020788 -JO87774 -.0297835 -.0812529 -. 1466248 -. 1453520 .0731089 .3900172 .4331802 .2186381 .0505514
154 TABLE 55-01.
Cs
2S
Nuclear charge No. of electrons
( 24s, 17p, 12d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
55 55
S 24 5 1
P 17 4 0
D 12 2 0
Coupling coefficients
K,“,” = -l.oooooooO
Total energy
Potential energy
-7553.930146
cl c2 c3 c4 c6 cc c7 cs cE) cl0 cl1 cl2 cl3
-15107.85660
Kinetic energy 7553.926490
Virial theorem -2.OOOOOO48
Orbital
1s
2s
38
4s
5s
6s
Energy
-1272.76802
-198.14340
-42.69268
-8.69514
-1.23137
-0.12358
14106183. 2159259.6 497763.70 139856.88 44049.338 15116.747 5650.5982 2293.2147 997.67362 454.50319 210.43111 98.936615 47.401851 514 22.920881 $15 11.306168 clG 5.4969461 cl7 2.6867987 (1s 1.3054313 cl9 .58037992 52(1 .27291822 521 .11623841 522 .07317647 (23 .02889565 (24 .01320488
.0000128 .0000968 a005053 .0021954 .0084916 .0288850 .0832017 .1930577 .3315033 .3475195 .1441175 .0064708 .0027755 -.0020045 .0013422 -.0009281 .0006141 -XI003634 .0002181 -.0001461 .0001252 -.0000839 .0000207 -.0000057
-.OOOOO42 .OOOOO19-.OOOOOO9 .OOoOOO3-.OOOOOOl -.0000315 .0000142 -.OOOOO65 .OOOOO24-.OOooO05 .0000739 -.0000341 -.0001646 .0000127 -.OOOOO29 -a007 166 XI003218 -JO01482 .0000551 -.0000125 -.0027867 .0012522 -.0005781 a002149 -.0000486 MI43361 -.0019978 -a096264 JO07428 -.0001681 .0130485 -JO60383 -.0288154 XI022455 -a005077 .0335112 -.0154847 -.0730353 JO57620 -.0013041 .0711OQ4 -.0332588 -. 1507696 .0123910 -.0028009 -.2220505 .1108175 -.0519333 .0193991 -.0043970 -.0945932 .0520287 -.0261018 .0098019 -.0022020 .4167157 -.2982125 .1547Q95 -.0587963 .0132891 6040986 -.6427844 .3527810 -.1365859 .0311606 .1669249 -.0139817 .0235X@ -.OOQ9546 .0020182 X063235 9047QOQ -.9236281 .4064257 -.0932817 .3816033 -.4581392 -.0008194 .2107372 -.0503526 .0006755 .0061052 .9320771 -.5755306 .1418763 -.0006753 XI085424 .5872Q99 -.6592036 .1688172 .0004300 -.0040201 .0300031 .3701763 -.1111198 -.0002898 XI024398 .0041368 .8350548 -.2931527 MI02572 -.0021319 -.0025630 .2408074 -.2930763 -.0001730 .0014183 .0019275 -.0321462 .0421758 .0000429 -.0003495 -.0004968 JO61048 .6798266 -.0000118 .0000962 .0001327 -.OOOQ459 .5073050
155 TABLE 55-01. Cs
a SG 57 50 so $10 511 $12 513 514 515 $16 517 518 519 (20 (21
(8 f9 $10 S-11 512 513 $14 515 Cl6 517 (18 (19
2S
( 248, l?p, 12d; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-186.31582
-37.59558
-6.76820
-0.68324
-.0000499 -JO02320 -.0012272 -.0051488 -.0185209 -.0577926 -.1448785 -.2319876 -.0832427 .3897075 .5662367 .1774967 .0065892 XI022115 -.0007360 .0003027 -.0000811
.0000224 .0001043 a005513 .0023195 .0083674 .0263245 .0667983 .1088378 .0283808 -.2567901 -.4262302 .1387121 .6725076 .3579638 .0326951 .0004085 .0000588
-.OooOO75 -.0000347 -.0001854 -.0007733 -XI028142 -.0088007 -.0225492 -.0364941 -a094497 a936654 .1536374 -.0727817 -.3464191 -.1777425 .3665947 .5836557 .2546048
44049.338 15116.747 5650.5982 2293.2147 997.67362 454.50319 210.43111 98.936615 47.401851 22.920881 11.306168 5.4969461 2.6867987 1.3054313 .58037992 .27291822 .11623841
.0001064 .0004932 .0026014 .0108143 .0382234 .1149739 .2717578 .4059670 .2771817 .0550673 XI022565 -XI004468 mm2196 -.0002181 .0001045 -.0000495 .0000133
Orbital
3d
4d
Energy
-28.22590
-3.37922
2293.2147 997.67362 454.50319 210.43111 98.936615 47.401851 22.920881 11.306168 5.4969461 2.6867987 1.3054313 .58037992
.0003100 .0013082 .0070104 .030243 1 .1031557 .2536865 .3954173 .3265989 .1029129 .0056201 JO09856 -.W3028
-.0001365 -a005592 -.0030939 -.0132208 -a464135 -.1142044 -. 1740834 -.0775761 -2595730 .4803582 .3384683 .0867918
156 TABLE 56-01.
Ba
Nuclear charge No. of electrons
‘S
Potential energy
-7883.540002
$9
cl0 cl1 q12 $13
cl4 cl5 cl6 517
(1s
520 <21 522 (23 ~24
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
56 56
Total energy
cl c2 (s c4 (a cG c7 (s
( 248, 17p, 12d; 24 ( )
-15767.07620
Kinetic energy 7883.536210
S 24 6 0
P 17 4 0
D 12 2 0
Viiial theorem -2.OOOOOO48
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1322.09279
-207.15433
-45.28072
-9.55623
-1.51258
-0.15747
17824305. 2647015.3 609901.13 166199.63 50709.379 17123.040 6308.8089 2544.7944 1105.1630 505.65673 237.69387 113.18113 54.349692 26.016202 12.663033 6.0977129 2.9331053 1.3964440 .62748175 .28783424 .12338579 99714184 .03596681 .01691589
6000102 .0000786 9004143 .0019141 .0076002 .0263769 -0774457 .1819811 .3201885 .3515823 .1653528 .0135213 .0019641 -9013755 .0009043 -9006404 6004269 -9002617 6001681 -9001263 9002008 -9001589 9000189 -.0000051
-.OOOOO33 .OOOOO15-.OaOOOO7 .OOOOOO3-.OOOOOO1 -.0000256 .0000115 -.OOOOO54 .OOOOO21-.OOOOOO6 -9001352 9000609 -9000284 6000111 -6000031 -XI006251 6002818 -9001311 .0000512 -9000141 -6024965 .0011254 -.0005252 6002050 -.OOOo564 -XI087786 9039688 -6018471 6007209 -9001986 -.0267604 .0121495 -6056826 9022192 -.0006109 -.0682003 .0313843 -.0146416 .0057185 -9015756 -.1431653 9675073 -.0319162 .0124896 -6034377 -.2160798 .1077484 -.0508813 .0199368 -.0055008 -.1262879 9685192 -.0345134 .0136456 -9037440 .3401456 -.2341051 .1227835 -6490258 .0134947 .6324750 -.6420720 .3510949 -. 1422284 .0394971 .2238245 -.1516557 .1145970 -6493897 .0135144 0049573 .8974005 -.8913220 .4112213 -.1153988 .0026598 .4516905 -.5826008 .2863680 -.0831810 -.0016183 .0072038 9448707 -.6183897 .1874982 .0007229 .0116338 .6176448 -.7441288 .2390764 -JO04434 -.0064067 .0178393 .4936827 -.1855133 .0003334 .0045160 .0122996 .8688153 -.4379473 -.0005178 -9072723 -.0174001 .1103969 -.5598978 .0004092 9057482 .0139023 6097469 .5119516 -.0000486 -9006856 -9016694 -.0050856 .7317636 .0000131 9001856 9004537 9016296 .3644329
157
TABLE W-O1. Ba
s5 SC 57 58 59 510 511 512 513 514 515 SlG 517 S-18 519 520 s-21
S8 SQ $10 (11 512 513 514 515 Cl6 517 518 cl9
‘S
( 24s, 17p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-195.05586
-40.03967
-7.54916
-0.90372
.0000191 .0000933 .m990 .0021231 .0076771 .0240449 AI608470 .1074991 .0518289 -.2252939 -.4552465 .0872066 .6991120 .3677096 .0268847 AI020328 -BOO5318
-.OOOOO68 -BOO0332 -BOO1792 -.0007570 -AI027572 -AI085949 -.0219340 -.0385912 -.0185787 .0877686 .1773302 -.0575032 -.3874388 -.2015032 .4535420 .5992141 .1677492
50709.379 17123.040 6308.8089 2544.7944 1105.1630 505.65673 237.69387 113.18113 54.349692 26.016202 12.663033 6.0977129 2.9331053 1.3964440 -62748175 .28783424 .12338579
.0000892 .0004328 .0023197 .0097227 .0346050 .1035221 .2458891 .3947366 .3101170 .0750815 a022466 .0002067 -.0001760 -.OOOOO69 -.OOOoO12 -.oooooo5 .OOOOOO3
-.0000421 -.0002044 -.0010991 -a046449 -.0168143 -.0520655 -. 1307280 -.2257274 -.1262641 .3386154 .5959852 .2091821 SKI81484 .0026804 -.0010370 BOO4334 -.0001179
Orbital
3d
4d
Energy
-30.40222
-4.00136
2544.7944 1105.1630 505.65673 237.69387 113.18113 54.349692 26.016202 12.663033 6.0977129 2.9331053 1.3964440 .62748175
BOO2687 .0011634 .0060354 .0257798 .0889920 .2340082 .3942363 .3501781 .1173400 XXI68788 .0010021 -.OCKI3320
-.0001207 -.0005096 -.0027210 -.0115247 -.0408505 -. 1079925 -. 1789007 -.1001861 .2476887 .5040790 .3385027 .0751570
158 TABLE 57-01.
La
Nuclear charge No. of electrons
2F
( 248, 17p, 12d, lof; 24 c ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
57 57
s 24 6 0
P 17 4 0
D 12 2 0
F 10 0 1
Coupling coefficients K,$’
= - 1.85714286
K;*
Total energy
Potential energy
-8221.059233
cl c2 c3 c4 g6 cG c7
= 0.03809524
-16442.12260
K4" = 0.02597403 K{' = 0.03330003
Kinetic energy
Virial theorem
8221.063400
-1.99999949
Orbital
l8
2s
38
4s
5s
65
Energy
-1372.00674
-215.97388
-47.49798
-10.03383
-1.56572
-0.15965
9000018 .0000137 9000725 9003181 JO12395 9042821 .0128722 .0332104 .0712390 .1123249 .0545857 -2930086 -6462952 -9401535 9941990 .3990660 6083911 6082937 -XI042818 9028293 -6022480 9013791 -9004818
-.OOOOOO8
16001763. 2412041.1 549758.52 153382.58 48132.022 16520.417 6184.4930 2510.7264 1089.4604 494.20516 228.50365 107.81643 51.975838 25.305675 12.559470 6.1416462 2.9822679 1.4246975 .63939790 .29625813 .14026249 .07763504 .03546490 .01651867
.0000121 .0000930 9004913 9021497 9083275 .0282628 .0813948 .1899806 .3305964 .3507484 .1468877 .0070499 6027429 -.0019717 .0013061 -6008829 6005678 -9003388 9002123 -.0001538 .0001202 -6000741 9000259 -9000064
-9000039 -6000304 -6001604 -9007034 -6027391 -6094393 -.0282286 -.0718768 -. 1500354 -.2234618 -9986170 .4069374 6052978 .1767819 .0062971 -.0002 196 9002261 -6003993 9002757 -9001997 6001631 -9001014 .0000356 -9060089
-9001488 -9005812 -.0020040 -6060492 -.0155893 -.0338336 -.0535153 -.0277300 .1546522 .3614654 9406918 -.93935 19 -.4869337 .9730082 .5774568 .0113870 .0128950 -9089474 6056335
9000025 .0000132 .0000580 9002265 9007814 9023584 9060845 .0132139 .0209807 .0108868 -9615636 -.1472911 -.0171301 .4345638 .2411390 -.6539783 -.7046146 .5381275 .8226799 .1128567 .0144849 -6057575 XI015755
-.OOOOOO1 -.OOO9007 -.OOOOO36 -.0000157 -.0000613 -.0002118 -.0006386 -.0016498 -9035771 -9056988 -.0029250 .0166586 9403322 9042747 -.1197513 -9698127 .1966736 .2203269 -.I931521 -.4255926 -2672824 .2713304 .7197341 .3296066
159
TABLE 57-01. La
f5 fG 57 58 29 510 511 212 513 514 $15 S-16 517 fl8 fl9 520 521
fa f9 fl0 511 512 513 514 f15 fx 517 518 519 520
2F
( 249, 17p, 12d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
Energy
-203.61005
-42.11543
-7.95618
-0.93433
.0000225 .0001044 .0005506 .0023254 .0084742 .0269242 .0683614 A114059 .0318173 -.2587307 -A401266 .1393951 .6990773 .3423136 .0217657 .0025618 -.ooo7477
-.ooooO80 -.oOOo371 -.0001972 -BOO8272 -.0030350 -.0096050 -.0245839 -.0398997 -.0111503 .1007780 .1708651 -.0818135 -.3899917 -.1776918 .4837467 .5476066 .1833971
48132.022 16520.417 6184.4930 2510.7264 1089.4604 494.20516 228.50365 107.81643 5 1.975838 25.305675 12.559470 6.1416462 2.9822679 1.4246975 .63939790 .29625813 .14026249
.0001037 .0004805 Al025269 .0105465 .0376506 .1143440 .2701362 A032823 .2794640 .0580329 .0022343 -.0003134 .0001181 -.0001598 .oOOo796 -.mo1 .0000123
-.oooO491 -.0002280 -.0012029 -.0050642 -.0184067 -.0579772 -. 1454097 -.2326803 -.0889611 .3819796 .5698059 .1835340 .0072911 .0020495 -BOO7563 BOO3342 -.oooO995
5P
Orbital
3d
4d
4f
Energy
-32.21717
-4.27538
-0.37904
2510.7264 1089.4604 494.20516 228.50365 107.81643 51.975838 25.305675 12.559470 6.1416462 2.9822679 1.4246975 .63939790 .29625813
.0003055 .0013060 AI070675 .0304769 .1032438 .2527195 .3944583 .3259848 .1026224 JO56883 .OOO8435 -BOO2506
-.ooo1390 -BOO5780 -.OO32241 -.0137919 -.0480834 -.1178910 -.1798874 -.0784502 .2731686 .5029588 .3189742 AX54828
511 f12 513 514 516 f1G 517 518 519 520
.0005730 AI023559 .0120770 .0395 166 .1055882 .2195728 .2980835 .3402500 .2411570 .1662693
160 TABLE 58-01.
Ce
Nuclear charge No. of electrons
3H
( 248, 17p, 12d, 1% 24 5 ) Symmetry Number of Number of Open-shell
58 58
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 2
Coupling coefficients
Kf
= -0.85714286
K;’
Total energy
Potential energy
-8566.913757
cl c2 c3 c4 Q, $j c7 5s cg cl0 (11 (12 cl3 cl4 cl5 clG cl7 51s cl0 c2() 521 522 523 (24
= -0.07301587
-17133.83250
K;' = -0.02085793 Kif = 0.03153412
Kinetic energy
Virial theorem
8566.918770
-1.99999941
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1422.82476
-224.94481
-49.72558
-10.49239
-1.61205
-0.16186
9000017 9000128 9000658 6002977 9012353 .0044377 .0134806 .0347958 .0735316 .1115331 .0515665 -.2934586 -.6615930 -9036375 .9326778 .3531872 9042968 6069915 -9034036 9017354 -9016965 .0011722 -.0002166 9000554
-.OOOOOO8 .OOOOOO3-.OooOO01 -.OOOOO6O 9000023 -.OOOOOO6 -9000310 .0000120 -9000032 -9001398 9000543 -9000145 -9005817 9002259 -9000605 -9020849 9008101 -9002169 -9063637 9024723 -9006615 9063770 -9017084 -.0163950 -.0351198 .0136680 -9036561 -.0532812 .0208243 -9055893 -.0266749 .0104241 -9027660 .1563088 -9619924 .0165779 .3716538 -.1511079 9408672 9015320 .0178606 -9070974 -9081709 .4670252 -.I273443 -.3611821 .1755447 -.0505997 .2124172 .0290520 -.7120710 .4700671 -.6283946 .1936121 .0231852 .5063684 -.1751703 .8482107 -.4235099 9012987 9016500 .1612914 -.4063105 -9012634 -.0222495 .3804622 9002899 9010384 .7936755 -.0000795 -9000532 .2707839
17397873. 2622846.8 613037.38 170248.54 51702.425 17071.350 6260.5937 2517.0049 1090.2707 498.71804 234.77099 111.92245 53.669238 25.796347 12.641038 6.0930901 2.9058767 1.4161241 .69204215 .32035451 .13535546 99255621 .03535270 .01534999
.0000114 .0000861 9004439 .0020038 9082619 .0291658 .0846762 .1971570 .3349366 .3414773 .1399441 9083856 9016957 -.0011871 9007515 -.0005228 9003658 -.0002489 9001583 -.0000967 9000944 -9000661 .0000124 -9000032
-.0090037 -9000281 -9001452 -9006560 -9027215 -9097468 -.0294700 -.0749546 -.1541953 -.2200823 -9935929 .4070237 .6123286 .1708838 .0049102 -X004217 9004459 -.0006033 9004252 -9002639 9002693 -9001895 .0000357 -.0000092
161 TABLE 58-01. Ce
3H
orbital Energy SG 63 57 (8 SQ SkJ (11 512 513 514 $15 Cl6 517 518 (19 520 S-21
$8 59 510 511 512 513 514 $15 SlG 517 518 (19 520
51702.425 17071.350 6260.5937 25 17.0049 1090.2707 498.71804 234.77099 111.92245 53.669238 25.796347 12.641038 6.0930901 2.9058767 1.4161241 .69204215 .32035451 .13535546
( 248, 17p, 12d, 1% 24 5 )
(continued)
2P
3P
4P
5P
-212.31605
-44.20137
-8.34484
-0.95983
-.0000472 -.0002384 -.0012767 -II054127 -.0195130 -.0593471 -.I443657 -.2333352 -.0874468 .4078397 .5688327 .1603084 a049796 .0015516 -JO04989 .0001569 -.0000369
.0000217 .0001099 JO05869 .0025002 .0090251 .0277338 .0682006 .1124537 .0304273 -.2790382 -.4433788 .2180420 .7046542 .2782658 .0250184 a002194 .0001390
-.OOOOO77 -.0000388 -.ooO2088 -MI08849 -JO32137 -XI098418 -.0243904 -.0400759 -.0104876 .1080674 .1713238 -.1196934 -.3953924 -.1356062 .4338464 6023934 .1764540
.0000992 .0005005 .0026701 .0112207 .0396939 .1163362 .2666719 .4024695 .2819381 .0548872 JO22323 -JO06638 JO03768 -a003366 .0001811 -.0000752 .0000195
Orbital
3d
4d
4f
Energy
-34.04235
-4.53312
-0.47263
2517.0049 1090.2707 498.71804 234.77099 111.92245 53.669238 25.796347 12.641038 6.0930901 2.9058767 1.4161241 .69204215 .32035451
.0003332 .0014194 .0074087 .0306299 .1040393 .2603517 .4062402 .3191222 .0898165 .0034601 .0009340 -.0002763
-.0001527 -a006351 -.0034095 -.0139961 -.0489044 -. 1227070 -.1861761 -.0639350 .3174173 X%8465 .2680340 XI626557
511 212 213 514 (15 $16 $17 518 (19 520
.0006358 JO25205 .0134836 .0447571 .I207847 .2448798 .3184458 .3086774 .2125277 .1518744
162 TABLE 59-01.
Pr
Nuclear charge No. of electrons
41
( 24s, 17p, 12d, 1% 24 < ) Symmetry Number of Number of Open-shell
59 59
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 3
Coupling coefficients K;’
= -0.52380952
K;’
Total energy
= -0.09029982
Potential energy
-8921.175225
-17842.35300
K4/j = -0.03157112
K;’
= 0.01995760
Kinetic energy
Vi&I theorem
8921.177790
-1.99999971
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1474.55606
-234.07729
-51.97566
-10.94227
-1.65483
-0.16379
cl 18885176. c2 2755249.8 c3 639719.39 54 171995.11 c5 51765.580 $j 17245.379 $7 6345.1547 cs 2552.8021 cg 1107.4316 cl0 507.81226 cl1 239.65026 512 114.48499 513 54.992721
6000110 9000846 .0004478 9021087 6085623 .0298216 .0865943 .2006028 .3371380 .3380025 .1354468 9077079 9016698 -.0011753 6007461 -9005167 9003531 -6002312 9001498 -9000948 9000899 -9060632 6000131 -.OOOOO36
-.OOOOO36 6000016 -9000277 9000126 -9001466 9000667 -9006912 9003147 -9028244 9012861 -9099840 9045603 -.0302122 .0138672 -.0766038 .0356919 -.1563661 .0748955 -.2201411 .1121482 -.0871030 9482241 .4164827 -.3037156 6077745 -6643450 .0179935 .1642583 9047308 .9339561 -9006531 .3417415 9005969 9056768 -9006824 9056690 9004841 -9026219 -9003104 6013216 9003056 -9012445 -9002157 9008576 6000452 -9001755 -.OOW124 .0000476
-.OOOOOO8 .OooOOO3 -.OOOOOO1 -9000059 9000023 -.OOOOOO6 -9000315 6000122 -6000032 -9001484 .0000574 -9000152 -9006076 9002349 -9000621 -6021506 9008320 -6602203 -6065665 6025389 -9006716 -.0168867 9065416 -9017326 -.0358775 .0138921 -9036743 -.0538723 .0209892 -9055692 -.0249386 .0096331 -9025268 l621160 -9638786 .0168960 .3772493 -. 1532336 9409623 -JO03759 .0016212 -6008019 -.0197989 .4695059 -.1266216 -3426287 .1685416 -9479231 .0312156 -.7188818 .2112059 .1873373 .4753824 -.6129712 .0121631 .5210050 -. 1796201 6064964 .8195242 -.4025179 -9035332 .1790030 -.4192720 .3953808 9024134 -.0349644 -9004609 9041619 .7349725 .3181356 6001222 -.0009288
163
TABLE 59-01. Pr
(5 SG 57 63 59 $10 511 512 Cl:, 514 515 51G 517 518 (19 520 221
58 59 510 511 f12 513 514 (15 SlG 517 (18 519 $20
4l
( 24s, 17p, 12d, 1% 24 g )
Orbital
2P
Energy
-221.18373
51765.580 17245.379 6345.1547 2552.8021 1107.4316 507.81226 239.65026 114.48499 54.992721 26.473232 13.041965 6.3127439 3.0430666 1.4649434 .70280X%3 .33156850 .13993290
.0001049 .0005190 AI027712 .0116129 .0408540 .1187425 .2699114 A025186 .2770139 .0522826 a021439 -.0007115 JO03998 -JO03369 .0001837 -.0000794 .0000203
(continued)
3P
4P
-46.30950
-8.72501
-0.98258
.0000231 .0001148 .0006147 JO26078 .0093815 .0285706 XI698455 .1134480 .0267414 -.2902204 -.4367107 .2273157 .7018348 .2810640 .0184488 XI018635 -.0003159
-.OOOOO82 -.0000402 -BOO2 176 -.0009159 -AI033223 -.0100626 -.0248469 -.0400966 -AI092268 .1121994 .1665187 -.1215304 -.3953234 -.1215312 .4378554 .5865591 .1794189
-.0000501 -JO02484 -.0013298 -JO56288 -.0201703 -AI609255 -. 1469396 -.2347171 -.0801364 .4180641 .5615346 .I548477 II047812 .0015409 -BOO4989 BOO1692 -.0000394
5P
Orbit al
3d
4d
4f
Energy
-35.88936
4.78311
-0.54798
2552.8021 1107.4316 507.81226 239.65026 114.48499 54.992721 26.473232 13.041965 6.3127439 3.0430666 1.4649434 .70280199 .33156850
.0003517 .0014950 .0077182 .0317612 .1069198 .2656479 .4075195 .3112601 X%61050 .0030146 .00x%45 -BOO2868
-BOO1632 -.0006702 -a035937 -.0145942 -.0507960 -. 1259798 -.I884187 -.0541168 .3225866 .5042738 .2687899 .0553107
511 (12 513 514 (15 SlG 517 $18 $19 520
BOO7146 JO27321 .0148625 .0480563 .1290970 .2522437 .3233737 .3 143444 .1998052 .1292987
164
TABLE 60-01.
Nd
Nuclear charge No. of electrons
Coupling K;’
51
Symmetry Number of Number of Open-9hell
60 60
@
Orbital Energy
57
517
51s (19 520 c2r $22 55-3 (24
17ooQo61. 26QOOQ9.5 644663.28 179031.23 53875.877 17668.458 6453.3534 2596.2213 1128.4641 518.22664 244.59784 116.94235 56.223983 27.091647 13.313639 6.3962599 3.0574371 1.4948291 .73995268 .34129811 .I4274330 . loo59148 .03783049 .01659932
= -0.06746032
Potential
-9283.876525
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 4
coefficients
= -0.35714286
Total energy
(1 c2 c3 c4 cs cG
( 249, 17p, 12d, 1% 24 5 )
energy
K4ff = -0.02912239
Kinetic
-18567.75540
18
-1527.20974 .OOOO126 ooooaa7 .ooo45oo oo2o620 ooa6ool .0305340 .0884662 .2033397 .3387079 .3356335 .1316384 .OO69405 .OO16947 -.oollalo ooo73Qo -.ooo5089 .ooo36ol -.ooo2486 .OOO1579 -.OOOOQ46 .ooooQa4 -.oooo707 .oooo121 -.ooooo31
energy
9283.878920
Klf
= -0.00334262
Virial theorem -1.QQQQQQ74
2s
3s
4s
58
6s
-243.38168
-54.26023
-11.39309
-1.69681
-0.16564
.OoOOOlQ oooo133 .oooo673 .ooo3oQ1 .OO12969 oo46Qoa .0142415 .0364573 .0759921 .1129980 .0448321 -.3145474 -66684472 0488024 9430873 .3186446 oo33731 MI53032 -.OO22839 ooloo37 -.oo1o16a .OOO7113 -.oooliao .oooo3o4
-ooOOOOQ -.ooooo63 -.OOoO319 -.OOO1461 -.OOO6145 -.oo221a6 -XI67652 -.oi72998 -.0365359 -.054439a -.0234508 .16aQ635 .3819356 -.0219816 -.0540173 -.2669684 .051o655 .4162366 .0252694 -.oo23668 oo57oQ5 -AM42573 ooo7960 -.ooo2i38
-.ooooo41 -.oooo2Qo -.ooo1475 -.OOO6767 -x028398 -.0102375 -.03OQ324 -.0779595 -. 1580680 -.2205939 -.oao9967 .4270841 6o28345 .1568459 oo44737 -.oooa7aa .ooo75Qo -.oooalla .OOO56O2 -.ooo3405 .OOO3669 -.0002646 .OOOO456 -.OOOOllQ
-.oOOOOOl .OOOOO24 -.oooooo6 .OOOO123 -.OOOOO32 .OOOO562 -.oooo147 .OoO2365 -.OOOO619 oooa542 -.OOO2237 .OO26O39 -.ooo6815 -.oo17474 .0140863 -SKI36856 .0211oo4 -.OO55392 .OOQO439 -.oo2343a -.o663894 .0173714 -.1543919 o4083a6 .OlO4491 -.oo31547 .48556oo -.1295516 .1253501 -.03565OQ -.7363379 .2145981 -.5723786 .1719635 .5185232 -.1736801 .a334324 -.4072949 .16oaa98 -.4214323 -.0251101 .3839959 .oooa915 .7726256 -.ooooo86 .3oo5836
165 TABLE 60-01. Nd
55 SC 27 58 $9 $10 (11 512 513 $14 $15 SlG Cl7 518 510 sm 521
f8 59 510 (11 512 513 514 $16 $16 517 $18 519 520
61
( 248, 17p, 12d, 1% 24 < )
(continued)
Orbit al
2P
3P
4P
5P
Energy
-230.22328
-48.45171
-9.10590
-1.00470
-.0000502 -.0002577 -JO13799 -XI058138 -.0207295 -.0624166 -. 1499532 -.2359005 -.0728125 .4331538 .5570278 .1428519 .0036760 a013655 -.0003851 .0001063 -.oooo229
.0000232 .0001195 .0006403 .0027039 a096790 .0293902 .0715932 .1144973 0224320 -3035719 -.4336753 .2724735 .6977460 2476051 .0228165 -a002640 .0002695
-.0000982 -.0000417 -JO02248 -.0009444 -.0034013 -.0102928 -.0252745 -MO2634 -.0074261 .1162985 .1647992 -. 1442538 -.3892263 -.1051614 .4339250 .5967518 .1729476
53875.877 17668.458 6453.3534 2596.2213 1128.4641 518.22664 244.59784 116.94235 56.223983 27.091647 13.313639 6.3962599 3.0574371 1.4948291 .73995268 .34X29811 .I4274330
.0001046 JO05367 JO28632 .0119506 Ml7834 .1210886 .2737214 .4029382 .2718149 .0493869 .CMl20568 -.0007736 .0004521 -.0003789 .0002050 -.0000824 .OOoO211
Orbital
3d
4d
4f
Energy
-37.76985
-5.03354
-0.59441
2596.2213 1128.4641 518.22664 244.59784 116.94235 56.223983 27.091647 13.313639 6.3962599 3.0574371 1.4948291 .73995268 .34129811
.0003700 JO15526 .0080398 .0328997 .1102708 .2710426 .4107239 .3049590 .0789395 .0021157 .0011009 -.0002821
-JO01726 -.0007018 -a037667 -.0152385 -.0527784 -. 1295379 -.1905118 -.0427252 .3489701 .4998202 .2428312 .0543708
$11 512 213 514 (15 $16 517 (18 $19 520
a029896 .0160981 .0518258 .1390621 2673838 .3288547 2936380 .1924318 .1209136
166 TABLE 61-01.
Pm
Nuclear charge No. of electrons
GH
( 24s, 17p, 12d, 1% 24 5 ) Symmetry Number of Number of Open-shell
61 61
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 5
Coupling coefficients Ko/’ = -0.25714286
K;' = -0.04368254
Total energy
Potential energy
-9655.092344
cl c2 c3 c4
cl0 cl1 cl2 cl3 514
cl5
cls 519
czo 521 522 (23 (24
-19310.18840
K4’/ = -0.02515545
Ki' = -0.02292657
Kinetic energy
Virial theorem
9655.096080
-1.99999961
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1580.78650
-252.85869
-56.58035
-11.84564
-1.73808
-0.16745
6000019 9000134 .0000689 .0003169 JO13268 9047724 .0145465 .0372662 .0774769 .1140608 9402407 -.3290853 -.6707528 .0857243 9434464 .2975225 9055159 .0030592 -9009206 9001646 -6001248 9000682 -9000100 9000022
-.OOOOOO9 .OOoOOO3-.OOOOOO1 -.OOOOO64 .WOOO24 -.OOOOOo6 -.0000327 9000125 -9000032 -.0001502 9000576 -9000149 -.0006302 9002413 -9000625 -9022638 9008676 -6002249 -9069265 9026531 -9006874 -.0177416 .0068080 -.0017659 -.0373325 .0143233 -9037099 -.0552123 .0213111 -9055384 -.0210565 9080495 -.0020614 .1771749 -9692737 .0179451 .3874004 -.1562102 9409103 -.0522245 .0236574 -9066092 -.0711822 .4920020 -. 1299366 -.2155253 9984338 -.0280281 .0583141 -.7463462 .2153193 .3974496 -.5583018 .1657572 .0163264 .5419277 -.1781446 .0010479 .8254893 -4032835 .0021117 .1506304 -.3836141 -6016654 -.0202313 .$625289 6004128 9008792 .7378336 -9001154 .OOOOO34 .3219387
17601733. 2798116.0 657458.64 182542.51 54763.847 18034.309 6585.0888 2644.8008 1147.9860 526.70482 248.38619 118.82206 57.174565 27.575395 13.586051 6.5488127 3.1351194 1.5152724 .76811323 .34948188 .14621750 69864301 .03875287 .01752159
.0000124 9000894 .0004587 902 1056 9087625 .0309275 .0899206 .2063953 3417549 .3332942 .1267021 JO59977 .0017200 -9011968 9007492 -6005111 .0003568 -6002492 9001593 -9000907 9000875 -9000621 9000129 -9000034
-9000041 -9000293 -9001505 -9006918 -9028969 -.0103852 -.0315005 -.0794240 -.1605312 -.2214948 -.0726353 .4410260 .5957754 .1470461 9043521 -9012408 .0009959 -9009807 9006717 -6003879 9003854 -9002745 9000573 -9000151
167 TABLE 61-01. Pm
s.5 SG 57 58 59 510 511 512 s-13 514 (15 $16 517 51s 219 f20 521
58 59 210 511 512 513 514 (15 SlG 517 (18 (19 520
GH
( 24s, 17p, 12d, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-239.43539
-50.62905
-9.48821
-1.02616
.0000241 a001229 .0006618 .0028005 .0100377 .0304170 .0737202 .1154513 .0163924 -.3185899 -.4237096 .2979991 .6949961 .2355178 .0175798 .0009582 -.0000254
-.OOOOO84 -.0000426 -JO02307 -.0009722 -.0035019 -.0105874 -.0258405 -XI403611 -.0050927 .1211703 .1599551 -. 1563708 -.3835661 -XI982672 .4412672 .5946979 .1687001
54763.847 18034.309 6585.0888 2644.8008 1147.9860 526.70482 248.38619 118.82206 57.174565 27.575395 13.586051 6.5488127 3.1351194 1.5152724 .76811323 .34948188 .14621750
.0001077 XI005488 .0029370 .0122950 a429706 .1242901 .2788117 .4033934 .2649638 a457091 .0020234 -XI008759 DO05133 -.0004188 .0002310 -.0000891 .0000230
-.0000518 -JO02645 -.0014204 -.0060059 -.0214072 -a644033 -.1536527 -.2372789 -XI620322 .4490733 .5465302 .1330262 .0038783 a009157 -.0001656 .0000180 -.OOOOOO4
Orbital
3d
4d
4f
Energy
-39.68475
-5.28488
-0.62681
2644.8008 1147.9860 526.70482 248.38619 118.82206 57.174565 27.575395 13.586051 6.5488127 3.1351194 1.5152724 .76811323 .34948188
.0003866 .0016285 .0084311 .0344044 .1143499 .2779369 .4127576 .2951090 .0732703 .0018892 a010479 -JO02599
-.0001818 -a007395 -.0039801 -.0160308 -.0551693 -.1336144 -. 1920396 -.02959(x .3609790 .4993187 .2308225 XI487734
511 512 513 514 515 $10 517 cl8 519 520
.0008645 .0032609 .0175561 .0555972 .I473884 .2735712 .3347254 .2858464 .1803157 .1156796
108 TABLE 62-01.
Sm
Nuclear charge No. of electrons
‘F
( 248, 17p, 12d, lor; 24 < ) Symmetry species Number of basis functions Number of closed shells Openahell occupation
62 62
s 24 6 0
P 17 4 0
D 12 2 0
F 10 0 6
Coupling coefficients Ko”
= -0.19047619
Kz// = -0.03597884
Total energy
Potential energy
-10034.94542
f1 c2 c3 g4 c6 se c7 g8 se cl0 gll (12 g13 cl4 cl5
$18 clc, 520 czl 522 (23 224
-20069.89150
K4f'
= -0.02453102
Ki’
= -0.03145003
Kinetic energy
Virial theorem
10034.94610
-1.99999993
Orbital
18
28
3s
4s
5s
6s
Energy
-1635.28138
-262.50292
-58.93028
-12.29551
-1.77737
-0.16919
17580288. 2788109.0 670888.88 187241.33 56463.621 18484.317 6732.4123 2698.6981 1170.8394 537.24013 253.39813 121.29515 58.412062 28.197675 13.898153 6.6871789 3.1921243 1.5675617 .78260510 .35942170 .14876818 .10808688 64000807 -01729923
9000131 .0000919 9004632 .0021086 9088078 .0313644 6911453 .2090880 .3436619 .3312643 .1228941 6055546 XI015918 -.0010953 .0006724 -6004565 .0003240 -6002259 9001427 -.0000841 6000940 -6000692 9000105 -.0000027
-9000043 -6000302 -9001522 -9006936 -.0029151 -.0105459 -.0319867 -.0807212 -.1623462 -.2220214 -9662068 .4508713 .5904838 .1400779 6043083 -MU5146 9012009 -9011133 .0007505 -9094482 6005147 -6003801 9000581 -6000149
.OOOOO20-.OOOOOO9 .OOOOOO4-.OOOOOO1 9000138 -.OOOOO66 9000025 -.OOOOOO6 .0000698 -.0000332 9000127 -6000032 II003186 -.0001514 6000577 -6000148 9013387 -.0006373 9002428 -.0000623 JO48598 -JO23107 .0008809 -9002263 .0148129 -.0070691 XI026937 -JO06915 .0379953 -.0181338 9069228 -9017791 .0786323 -.0379805 .0144968 -6037203 .1148837 -.0557822 .0214245 -.0055168 .0366438 -.0192905 9073210 -9018546 -.3399653 .0183506 .1837349 -.0714917 -.6729943 .3914951 -. 1572486 9408063 .1150494 -.0756755 .0336809 -.0091660 .9450934 -9903384 .4992115 -.1306219 .2799829 -.1587801 6677264 -.0195241 II056829 .2146536 9586276 -.7505342 9018995 .1513026 .3654852 -.5167642 -9001431 .5325668 -.1726863 .0267363 -6002839 -9051762 .8179461 -.3965189 .0003761 .1552343 -.4274790 .0091922 .3839621 -9002995 -9069424 -.0259497 .7694572 9003623 9000503 .0011288 .3127366 -9000133 -9002966 9001306
TABLE 62-01. Sm
55 SG 57 (8 59 SlO (11 512 213 514 (15 SlG 517 518 519 520 (21
58 59 (10 511 512 513 514 515 SlG 517 $18 (19 520
‘F
( 248, 17p, 12d, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-248.81479
-52.83580
-9.86763
-1.04605
.0000245 JO01262 .0006811 II028871 .0103358 .0312396 .0753640 .1163210 .0115187 -.3306146 -.4165386 .3283274 .6859085 .2177984 .0215659 -.ooo9692 .0004400
-.OOOOO85 -.cKlOO434 -.0002358 -JO09946 -JO35812 -.0107918 -.0262398 -a03435 -JO33562 .1251187 .1552999 -. 1686216 -.3799460 -.0751004 .4352912 .5904871 .1672766
56463.621 18484.317 6732.4123 2698.6981 1170.8394 537.24013 253.39813 121.29515 58.412062 28.197675 13.898153 6.6871789 3.1921243 1.5675617 .78260510 .35942170 .14876818
.0001086 Xl005598 .0030031 .0125931 .0439305 .1266665 .2824434 .4036083 .2598164 .0431336 .0019633 -XI009205 .0005502 -.0004361 .0002355 -.0000922 .0000233
-.0000524 -XI002707 -a014575 -a061743 -.0219748 -a659394 -. 1565082 -.2383506 -.0538671 .4618971 .5391007 .I245402 JO35698 SW06847 -.00003 19 -.0000308 .0000122
Orbit al
3d
4d
4f
Energy
-41.62843
-5.53314
-0.66486
2698.6981 1170.8394 537.24013 253.39813 121.29515 58.412062 28.197675 13.898153 6.6871789 3.1921243 1.5675617 .78260510 .35942170
.0004019 .0016930 .0087522 .0355952 .1176521 .2833272 .4145171 .2876983 .0682824 .0014903 .0010488 -.0002324
-.0001895 -JO07752 -JO41481 -.0167046 -.0570762 -.1371239 -. 1928620 -.0188049 .3783225 .4904803 .2185775 0476923
(11 512 513 514 515 (16 517 $18 (19 520
.0009286 .0035522 .0187310 .0594162 .1548028 .2841253 .3325702 .2772988 .1778539 .1047191
170 TABLE 63-01.
Eu
Nuclear charge No. of electrons
*S
( 24s, 17p, 12d, 1% 24 5 ) Symmetry Number of Number of Open-shell
63 63
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 7
Coupling coefficients K{’
= -0.14285714
K2/’ = -0.03809524
Total energy
Potential energy
-10423.53557
K4f'= -0.02597403 K{' = -0.03330003
Kinetic energy
-20847.07120
10423.53560
Virial theorem -2.oooooooo
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1690.69348
-272.31345
-61.30939
-12.74240
-1.81479
-0.17084
9000020 9000141 .0000707 9003220 .0013530 .0049161 .0149987 .0384986 .0795327 .1155693 .0342372 -.3478453 -.675 1993 .1363021 9452361 .2678815 9065506 9007604 9005849 -9007251 9009788 -9007634 6001046 -9000277
-9000010 -9000067 -9000337 -9001533 -9006453 -9023422 -9071706 -.0184149 -.0384845 -.0562847 -.0180401 .1884346 .3954762 -.0942684 -.1016523 -.1215464 .0576492 .3497137 .0281592 -.0064443 .0116040 -9689053 9012195 -.0003232
cl 17958577. c2 2850963.1 c3 686951.45 54 192073.50
57973.996 cG 18973.681
(5
c7 6906.0350 c8 2765.7737 $-cl 1199.2141 cl0 550.18118 511 259.56411 (12 124.31597 cl3 59.908627 c14 28.942246 516 14.278595 cl6 6.8732260 cl7 3.2792617 cls 1.6146988 cls .80834926 czo .37069708 521 .15315543 <22 .11538333 523 .04132166 (24 .01780900
.0000132 .0000930 .0004675 .0021232 9088690 .0316045 9919032 .2107235 .3450832 .3298576 .1204737 9052371 9015465 -9010621 9006493 -9004403 9003148 -9002220 9001414 -9000848 9001060 -9000802 9000105 -9000027
-.0000044 -.0000305 -.0001538 -6006992 -9029385 -.0106400 -.0323014 -.0815527 -. 1636777 -.2224260 -9619016 .4574587 .5869152 .1354163 9042740 -9016992 .0013411 -9012180 .0008230 -.0004989 .0006369 -9004826 .0000634 -9000166
.OOOOOO4-.OOOOOO1 9000025 -9000006 9000128 -9000033 9000581 -9000148 .0902445 -9000622 9008880 -.0002262 9027172 -.0006916 JO69914 -.0017815 .0146076 -9037173 .0215017 -9054889 9067945 -.0017067 -.0729281 .0185670 -.1581255 9406740 9415431 -.0110933 5021851 -.1303258 6474754 -.0138231 -.7496015 .2121379 -.4980337 .1448885 .5286257 -.1701787 .8147005 -.3878431 .1601011 -.4642568 -.0290960 -4064816 9000426 .7669613 6002113 .3247362
171 TABLE 63-01. Eu
SC, SG 57 58 5Q SlO $11 512 513 514 (15 SlG $17 (18 519 (20 s-21
58 59 S-10 $11 512 Cl3 (14 215 SlG 517 518 $19 520
8S
( 24s, 17p, 12d, 1Of; 24 5 )
Orbit al
2P
Energy
-258.36052
57973.996 18973.681 6906.0350 2765.7737 1199.2141 550.18118 259.56411 124.31597 59.908627 28.942246 14.278595 6.8732260 3.2792617 1.6146988 .80834926 .37069708 .15315543
.0001099 .0005668 .0030460 .0127880 a446049 .1283242 .2849228 .4037051 .2562487 XI413615 .0019244 -.0009512 .0005733 -.OCKM492 .0002421 -.0000940 .OOOO237
3P -55.07130 -.0000532 -.0002751 -JO14832 -JO62920 -.0223944 -I%70874 -.1586351 -.2393311 -.0478757 .4713541 .5329030 .1187068 XI035847 XI004640 .0000848 -.0000743 .0000231
(continued)
4P
5P
-10.24366
-1.06444
.0000249 .0001285 XI029487 .0105630 .0318618 .0766394 .1170649 XI079574 -. 3402054 -.4098090 .3472584 .6801447 .2084107 .0216229 -.0012614 .0005125
-.OOOOO86 -.0000439 -.000238: -.0010081 -JO36314 -.0109234 -.0264784 -MO2947 -.0020320 .1278142 .1512733 -. 1762365 -.3741759 -XI663284 .4316584 .5889916 .1689333
Orbit al
3d
4d
4f
Energy
-43.60014
-5.77789
-0.71019
2765.7737 1199.2141 550.18118 259.56411 124.31597 59.908627 28.942246 14.278595 6.8732260 3.2792617 1.6146988 .80834926 .37069708
.0004129 a017433 JO89960 .0365142 .1201913 .2875969 .4157088 .2815109 x%47174 .0013376 .0010351 -JO02132
-.0001956 -.0008026 -JO42836 -.0172291 -.0586251 -. 1399370 -.1936278 -.0096064 .3885491 .4858377 .2102567 a459194
Sll 512 513 Cl4 515 SlG 517 (18 $19 (20
JO09898 .0037904 .0198338 .0626673 .1613535 .2908312 .3333996 .2703998 .172X66 .0976220
172 TABLE 64-01.
Gd
Nuclear charge No. of electrons
‘F
( 24s, 17p, 12d, 1Of; 24 < ) Symmetry Number of Number of Open-shelf
64 64
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 8
Coupling coefficients
K;’
= -0.10714286
K;f
Potential energy
Total energy
-21641.21480
-10820.60921
cl c2 c3 s4 s5 sG s7 ss 5’9 cl0
cl1 cl2 s13 cl4 cl6 cl6 sr7 51s $19
$20 521 522 ~23 $24
= -0.02023810
K4// = -0.01379870
Kinetic energy 10820.60560
K”
cl
= -0.01769064
Vial
theorem
-2.OOO60033
Orbital
1s
28
38
4s
5s
66,
Energy
-1747.05789
-282.32894
-63.76006
-13.21846
-1.85836
-0.17266
18024520. 2854268.7 688132.35 192936.04 58311.361 19058.359 6922.5385 2764.1535 1195.7131
547.82032 258.23443 123.67777 59.618624 28.814827 14.233089 6.8565402 3.2682876 1.6113201 .80999082 .37023924 .15119918 .11332397 .04142611 .01768431
.OoOO137 -.OOOOO45 .OOOOO21-.OOOOO10 .OOOOOO4-.OOO9OO1 .0000147 -.OOOOO70 9000026 -.OOOOOO7 .0000966 -.0000318 .0000736 -6000351 .0004847 -9001595 .OwO133 -.OcQO933 .0003334 -.0001591 .0021907 -.0007223 .00006Ol -.0000152 -9030384 MI14025 -.0006702 9091600 6002529 -.0009638 .0326983 -.0110284 XI051087 -.0024406 .0009218 -6002325 6951785 -.0335492 .0156227 -6074823 XI028248 -.0007121 .2175333 -.0847466 0401399 -.0192573 X072861 -XI018388 .3508797 -. 1685992 .0823132 -.0398988 .0150874 -.0938024 .3238788 -.2230957 .1167192 -.0571391 .0217673 -II055044 .0232021 -.0122578 .1104082 -.0427771 .0045246 -.0011141 6039932 .4843665 -.3767731 .0199108 .2047313 -.0789654 .0013637 .5697511 -.6709266 .3990078 -.1595419 .0406687 -.0009177 .1168193 .2131981 -.1595745 II696896 -.0182333 .0045450 .9351248 -.1188711 .0005429 .5100022 -.1310614 -9003626 -9024674 .2290621 -.0101927 -.0105085 .0014206 .0002592 .0018573 .0091732 .2157293 .0553833 -.7663812 -.0001829 -XI015678 -.0025090 .1269547 .3026345 -4450069 .0010373 .0025619 5658437 -. 1790842 9001156 .0271122 -6006123 -XI018526 -MI76909 .7921974 -.3880178 -.0000680 JO07689 XI023575 .0127694 9000844 .1341516 -.4351313 -6005862 -.0018144 -JO98521 -.0214179 .4069989 -9000644 HI02513 .7700112 .OOOOO88 9000803 6013982 -6008064 -9000023 -9000204 -.0000640 -HI03595 .0004190 .3088493
173
TABLE 64-01. Gd
(5 26 S-7 58 59 Cl0 511 512 513 514 515 SlG 517 (1s 519 520 521
$8 S-9 510 511 $12 513 514 515 SlG 517 ZlS 519 520
‘F
( 24s, 17p, 12d, lof; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-268.11059
-57.37771
-10.64794
-1.08722
-.0000560 -AI002903 -.0015713 -SW66947 -.0238148 -.0709428 -. 1653303 -.2401917 -.0240481 .4992549 .5102918 .1018186 JO36113 -BOO1286 BOO3683 -.0001776 .0000486
.0000263 BOO1358 .07389 .0031441 .0112749 .0337849 .0802599 .1176263 -JO60528 -.3656207 -.3837497 .3978838 AM44705 .1820959 .0195421 -.0016237 BOO5759
58311.361 19058.359 6922.5385 2764.1535 1195.7131 547.82032 258.23443 123.67777 59.618624 28.814827 14.233089 6.8565402 3.2682876 1.6113201 .80999082 .37023924 .15119918
.0001153 BOO5961 .0032173 .0135516 .0472297 .1348575 .2947678 .4038855 .2422686 .0350721 .0018782 -.0010692 BOO6458 -BOO4888 BOO2625 -.0001000 .0000249
Orbit al
3d
4d
Energy
-45.64138
-6.04760
2764.1535 1195.7131 547.82032 258.23443 123.67777 59.618624 28.814827 14.233089 6.8565402 3.2682876 1.6113201 .80999082 .37023924
BOO4477 .0019029 AI097844 .0394549 .1280605 .2996581 .4173859 .2644579 .0560457 DO09254 BOO9552 -BOO1823
-.0002130 -.0008819 -.0046819 -.0187409 -.0628731 -. 1465862 -. 1930445 .0147222 .4110637 .4752148 .1908804 .0399738
-.OOOOO9O -.0000461 -BOO2524 -Xl010696 -.0038554 -.0115259 -.0275875 -.0402791 .0030075 .1368410 .1397359 -.1991250 -.3671835 -.0359998 A456234 .5785938 .1530458 4f -0.69350
511 512 513 514 516 $16 517 fl8 519 $20
.0011210 .0043010 .0220355 .0686605 .1719454 .2985407 .3311831 .2601727 .1652596 AI946047
174 TABLE 65-01.
Tb
Nuclear charge No. of electrons
GH
( 249, 17p, 12d, 1Of; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
65 65
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 9
Coupling coefficients Kof’ = -0.07936508
K2f’ = -0.01348227
Total energy
Potential energy
-11226.55992
51 c2 c3 c4 cs $s g7 Q se cl0 cl1 cl2 g13 cl4 cl5 clG 517
51s ho 520 521 522 (23 $24
Kif
= -0.00776403
Kinetic energy
-22453.10200
11226.54210
K off = -0.00707610
Virial theorem -2.OOOOO159
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1804.34005
-292.51122
66.24056
-13.69187
-1.90005
-0.17434
6000021 9000149 .0000753 9003436 .0014422 .OO52212 .0160263 9411509 .0841874 .1174573 .0160242 -.3958035 -6672951 .2649610 .9246630 .2040603 .0122803 -.0053648 MM3359 -9027298 .0030590 -.0022783 .0004005 -6001061
-6000010 .OOOOOO4-.OOOOOO1 -.OOOOO71 .OOOOO27-.OOOOOO7 -6000360 .0000135 -.OOOOO34 -JO01644 .0000618 -.0060155 -6006902 9002594 -.0000648 -9024991 9009403 -9002351 -9076867 6028900 -9007221 -.0197932 9074590 -.0018654 -.0408575 .0153862 -9038436 -.0577658 .0219264 -9054937 -6083489 6029984 -6007258 .2154199 -.0827807 .0206995 .4019224 -.X%4189 9405101 -.2073285 6900700 -.0231971 -.1235139 .5113333 -.1303458 .0589760 -9469589 .0111496 .0506675 -.7715428 .2148913 .2831837 -.4320261 .1231167 .0164095 6006385 -.1897618 -9032894 .7819003 -.3818702 6066991 .1104740 -.3885081 -9051173 -9073046 .3868663 9009551 -9021163 .7276459 -9002585 9007814 .3285835
18648108. 2963890.9 698740.98 195926.94 58864.177 19335.519 7017.7748 2799.5260 1208.6877 553.20903 260.54044 124.77612 60.156553 29.081551 14.370136 6.9512926 3.3179070 1.6059529 .83487434 .37431061 .15462882 .11007885 .04189164 .01880916
6000135 9000977 9904945 JO22499 9093861 .0332838 II971813 .2213693 .3546270 .3198195 .1048279 .0030794 .0014551 -.0009851 6005925 -.0903925 6002741 -.0001966 .0001255 -6000687 .0000747 -9600550 9000095 -6000025
-6000045 -9000322 -.0001629 -9007426 -9031168 -.0112435 -.0343263 -.0866263 -.1717837 -.2233141 -.0306172 .5008847 .5580736 .1058385 9046839 -.0028520 9020703 -.0017374 9011579 -9006400 6007087 -9005228 9000907 -.0000239
175 TABLE 65-01. Tb
(5 SG 57 $6 s9 510 511 512 s13 $14 516 SlG 517 h8 519 520 521
s-8 s9 510 511 512 513 514 515 SlG $17 Cl8 (19 520
“H
( 248, 17p, 12d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-278.02751
-59.71349
-11.04911
-1.10849
-.0000581 -.0003002 -.0016272 -.0069532 -.0247496 -.0735146 -.1698540 -.2406227 -.0078802 .5176111 .4937411 XI910172 .0042124 -a007544 .0006892 -.0002843 .0000767
.0000274 .0001406 .0007675 .0032714 .0117541 .0350887 SO827815 .1179506 -.0157194 -.3834594 -.3633528 .4264940 .6553099 .1697116 .0137708 -JO02483 .0002515
58864.177 19335.519 7017.7748 2799.5260 1208.6877 553.20903 260.54044 124.77612 60.156553 29.081551 14.370136 6.95 12926 3.3179070 1.6059529 .83487434 .37431061 .I5462882
.0001194 a006143 a033219 .0140243 II488985 .1390450 .3010630 .4035837 .2333975 .0313048 JO18939 -XI011556 a006895 -JO05224 II002895 -.0001048 .0000267
-.OOOOO93 -.0000476 -.0002604 -.0011077 -JO39922 -.0119145 -.0282631 -a402299 a066300 .1424072 .1314561 -.2134445 -.3561853 -.0312328 .4590431 .5729340 .1462009
Orbital
3d
4d
4f
Energy
-47.71124
-6.31401
-0.69388
2799.5260 1208.6877 553.20903 260.54044 124.77612 60.156553 29.081551 14.370136 6.9512926 3.3179070 1.6059529 .83487434 .37431061
.0004712 .0020112 .0103316 .0415086 .1335528 .3079609 .4181690 .2522557 .0503478 .0010198 a007965 -.0001380
-.0002251 -X009368 -.0049675 -.0198229 -XI659481 -. 1513485 -. 1923459 .0328553 .4216090 .4716321 .1785261 .0343353
511 s-12 513 514 515 $10 517 518 (19 520
XI012286 &I46994 .0238427 .0734911 .1804302 .3007385 .3345988 .2524791 .1541495 .0957318
176 TABLE 66-01.
Dy
Nuclear charge No. of electrons
“I
( 24s, 17p, 12d, 1% 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
66 66
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 10
Coupling coefficients Ki’
= -0.05714286
Kif
Total energy
Potential energy
-11641.44324
cl 52 c3 g4
cl5 $16 cl7
= -0.01079365
-23282.88750
K{’
= -0.00465958
K;’
= -0.00053482
Kinetic energy
ViriaI theorem
11641.44420
-1.99999992
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1862.54071
-302.86150
-68.75272
-14.16408
-1.93997
-0.17601
9000022 9000153 .0000766 9003455 9014553 .0053162 .0163063 .04X%70 9854952 .1181706 .0196333 -.4102273 -6644815 .3057669 .9165628 .1849927 .0125322 -9063251 9948674 -9031465 9045604 -.0036249 9004290 -9001209
-.OOOOOlO .OOOOoO4-.OOOOOO1 -.OOOOO73 .OOOOO27-.OOOOOO7 -9000367 .0000137 -9000034 -9001655 9000620 -9000154 -9006975 9002610 -9000647 -.0025488 9009548 -9002367 -9078326 JO29319 -JO07265 -.0202234 9075879 -XI018816 -9415578 .0155813 -9038612 -.0582810 .0220301 -.0054708 -X055234 .0019041 -.0004560 .2239801 -.0857328 .0212821 .4036211 -. 1606455 .0401874 -.2448176 .1058823 -.0268797 -. 1299894 .5130458 -.1299303 .1321281 -.0861923 .0217235 .0397547 -.7745018 .2132069 .2463029 -.3753500 .1076811 .0276112 .5969718 -.1915681 -9097396 .7659576 -.3673873 .0173135 .1109789 -.5472627 -.0138382 -.0146624 .5520391 .0016865 -9023135 .7231608 -9004806 9008734 .3246367
18523216. 2942252.3 711138.95 200117.12 60557.637 19761.567 7160.6530 2849.6610 1229.2142 562.06714 264.60998 126.67391 61.056105 29.511196 14.574244 7.0174719 3.3373780 1.6488026 .83493603 .37954608 .15264921 .11949081 94200474 .01926572
.0000143 -9000047 .0001003 -9000331 .0005012 -9001653 9022546 -.0007449 .0094403 -9031379 .0337720 -.0114222 9984601 -.0348396 .2244313 -.0881117 .3566573 -.1738549 .3174966 -.2237103 .1004670 -.0215208 .5125033 JO29868 9011298 .5496619 -.0007363 9977215 .0004115 9049371 -JO02679 -9032223 .0001915 .0023683 -.0001351 -9019209 .0000843 9012525 -.0007252 -9000484 9000680 .0010370 -9008193 -.0000536 .OOOOO62 .0000957 -.0000269 -9000017
177
TABLE 66-01. Dy
55 !a 57 <8 SQ $10 Cl1 512 513 514 Cl5 (16 517 518 519 $20 521
$8 SQ $10 511 512 213 514 $15 SlG 517 fl8 $19 520
“I
( 24s, 17p, 12d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-288.11244
-62.08046
-11.44871
-1.12830
-.0000589 -.0003070 -.0016688 -.0071490 -.0254454 -.0754546 -.1732342 -.2411727 a049621 .5318294 .4809714 .0826878 .0037784 -a007952 .0006847 -BOO2852 .0000741
.0000278 .0001441 BOO7889 .0033702 .0121131 .0360970 .0846807 .1183975 -.0236922 -.3976387 -.3455722 A604743 .6385778 .1505621 .0177831 -.0020637 BOO6558
60557.637 19761.567 7160.6530 2849.6610 1229.2142 562.06714 264.60998 126.67391 61.056105 29.511196 14.574244 7.0174719 3.3373780 1.6488026 .83493603 .37954608 .15264921
.0001207 XI006262 XI033976 .0143706 .0501033 .1420753 .3055377 .4035034 .2268055 .0286657 .0018459 -.0011708 .0007120 -.0005250 BOO2808 -.0001041 .0000256
-.OoOOO94 -.OoOO484 -a002661 -.0011334 -.0040912 -.0121747 -.0287569 -.0400795 .0093032 .1472187 .1224769 -.2265429 -.3515576 a006229 .4553330 .5662859 .1386364
Orbital
3d
4d
4f
Energy
-49.81141
-6.57828
-0.70123
2849.6610 1229.2142 562.06714 264.60998 126.67391 61.056105 29.511196 14.574244 7.0174719 3.3373780 1.6488026 .83493603 .37954608
BOO4889 .0020969 .0107491 XI431120 .1379381 .3147480 .4185858 .2427707 XI458848 .0006269 AI008475 -.Ocm360
-.ooO2342 -BOO9825 -.0051854 -.0207014 -AM84204 -.1554230 -.1913607 II488699 .4391744 .4576410 .1657658 .0335114
511 512 Cl3 $14 Cl5 216 517 518 219 (20
.0013147 .0050803 .0253757 .0780606 .1882024 .3097539 .3275007 .2445288 .X47687 AM83229
178 TABLE 67-01.
Ho
*I
Nuclear charge No. of electrons
( 248, f7p, 12d, 1% 24 5 ) Symmetry Number of Number of Open-shell
67 67
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 11
Coupling coefficients K,”
Kz/’
= -0.03896104
= -0.00671652
Potential energy
Total energy
K;' = -0.00234827
Kinetic energy 12065.27520
-24130.55530
-12065.28014
KGjj= 0.00148445
Vi&J theorem -2.OOOOOO41
Orbital
1s
28
3s
4s
5s
6s
Energy
-1921.66833
-313.38864
-71.30583
-14.64208
-1.98031
-0.17762
cl 19293078. 22 3075417.4 c3 726607.56 54 204300.19 c5 61437.269 cc, 20173.646 57 7311.7149 5s 2910.6596 cg 1253.9282 (10 572.97724 cl1 269.48508 cl2 128.96413 cl3 62.143510 g14 30.029938 clb 14.812563 cl6 7.1633947 cl7 3.4108519 gls 1.6511758 cl9 .a6463195 $20 .38574534 521 .15814757 522 .11525091 (23 .04327762 (24 .01930334
9000140 .0001005 .6905069 .0023001 9095951 .0340515 9995073 .2262326 .3587920 .3151540 9978301 9023605 .0013164 -JO08775 9005159 -9003378 JO02365 -9001713 9001094 -9000592 9000684 -9000513 .OOOOO81 -9000021
-.OOOOO46 .OOOOO21-.OOOOOlO .OOOOOO4-.OOOoOO1 9000154 -.OOOOO74 9000028 -.OOOOOO7 -.0000332 .0000777 -.0000373 9000139 -9000034 -9001673 -JO07608 9003536 -9001697 .OooO633 -9000156 .0014839 -.0907121 -9031925 9002653 -.OOoo652 .0053794 -.0025835 9009637 -.0002370 -.0115320 -.0352630 .0165425 -9079551 9029650 -9007287 .0425320 -.0205368 JO76731 -9018874 -.0890717 .0866614 -.0421626 -. 1757003 .0157411 -9038682 -.2238111 .1187033 -.0587563 .0221198 -9054505 -.0145387 9063595 -.0030891 .0009684 -9002158 .5221698 -.4224180 .2308788 -.0880349 .0216617 .5423711 -.6629607 .4061414 -.1611731 .0400270 .0914840 .3413918 -.2807034 .1208733 -.0304849 9071710 -. 1285668 .5111604 -.1282105 9050221 -xl034195 .1680578 .1799295 -.1115284 .0276765 9024501 .0154123 .0316337 -.7723650 .2117315 -9020124 -9087496 .2380628 -.3739169 .1045152 .0013349 9064361 .0172273 .6221497 -. 1934045 -.0007285 -9038247 -9049282 .7604650 -.3728637 9912231 -.3918854 .0008547 DO45276 .0087018 -9006420 4011460 -.0034220 -9066991 -9001715 .0001020 .OOO5490 .0011271 -.0033450 .7261469 9010948 13270645 -9001446 -9003021
179 TABLE 67-01. Ho
SC, SG 57
58 59 SlO (11 512 s-13 514 $15
41
(continued)
( 24s, 17p, 12d, 1% 24 < )
Orbital
2P
3P
4P
Energy
-298.37410
-64.48787
-11.85353
-1.14832
MOO286 .0001472 .0008060 .0034467 .0124099 .0369341 .0863904 .1186772 -.0304458 -.4103137 -.3292594 .4784514 .6310833 .1440908 .0127597 -a007306 .0003536
-.OOOOO96 -.0000492 -.0002700 -.0011534 -JO41622 -.0123960 -.0291310 -.0400170 .0118535 .1506161 .1160805 -.2358122 -.3399682 -.0015211 .4650379 .5618539 .1361832
61437.269 20173.646 7311.7149 2910.6596 1253.9282 572.97724 269.48508 128.96413 62.143510 30.029938 14.812563 7.1633947 3.4108519 1.6511758 .86463195 .38574534 .15814757
.0001236 JO06369 .0034541 .0146282 .0510443 .1445181 .3093610 .4032291 .2215069 .0264882 a018881 -a012349 a007414 -.0005525 .0003065 -.0001086 .0000275
-.OOOO605 -.0003131 -.0017013 -.0072996 -.0260078 -.0770585 -.1762177 -.2415014 .0157716 .5442486 .4690113 .0753824 JO45727 -.0014163 .0010239 -.0003926 .0001036
5P
Orbital
3d
4d
4f
Energy
-51.95107
-6.84664
-0.70676
2910.6596 1253.9282 572.97724 269.48508 128.96413 62.143510 30.029938 14.812563 7.1633947 3.4108519 1.6511758 .86463195 .38574534
a005037 a021649 .0111098 .0444982 .1417662 .3205377 .4189723 .2341332 Xl419778 .0009370 .0006511 -.0000778
-.0002421 -.0010194 -xl053777 -.0214711 -.0706230 -. 1589842 -. 1902775 a627931 .4446382 .4552197 .1575821 .0292528
Cl1 512 s-13 (14 $15 SlG 517 518 $19 520
X013976 JO54205 .0268304 .0822952 .1950307 .3099804 .3311045 .2388392 .1448575 .0898179
180 TABLE 68-01.
Er
Nuclear charge No. of electrons
3H
( 248, 17p, 12d, 1% 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
68 68
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 12
Coupling coefficients Kiz
= -0.02380952
~21’ = -0.00202822
Total energy
Potential energy
-12498.14219
cl 52 c3 c4 g5 cG c7
-24996.27130
K{j = -0.00057939 Kif
Kinetic energy 12498.12920
= 0.00087595
Virial theorem -2.OOOQO103
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1981.72116
-324.09105
-73.89847
-15.12460
-2.02024
-0.17927
19287618. 3066650.4 742716.00 209226.30 63412.333 20677.813 7483.28Q6 2973.2603 1280.5526 585.11418 274.90445 131.48844 63.332131 30.592275 15.092557 7.2708514 3.4556760 1.7051108 .86582881 .39211027 .15592Q61 .11536248 .0435Q403 .01847815
.0000147 -.OOOOO48 6000023 .0000158 .0001025 -.0000338 .0005114 -.00016QO .0000786 .0003537 .0022941 -.0007595 .0014893 .OOQ6008 -.0031973 JO54521 .0344033 -.01X638 .0167414 .1003313 -.0356057 .2283383 -.OQO1285 0431356 .0875261 .3597033 -.1769177 .1192313 .3136807 -.2240798 6027079 .OQ52879 -6084187 .5303860 -.4335555 XI022321 .5361175 -.65QOQ45 .00116OQ .085Q618 .3720480 -.0007544 .0051850 .8983918 .0004252 -.0036354 .15563Q6 -.0002741 .0153110 .OOOlQ46 .0026302 -.00207QO -.0089158 -.0001368 .0013317 .0063214 .0000843 -.0007384 -.0037975 -.0000464 .0046180 .OOOQ550 .0008894 -.0006847 -6035754 -.0000423 .OOOOO63 .0001025 .00053QQ -.OOOOO15 -.0000251 -.0001326
-.OOOOO11 .OOOOOO4-.OOOOOO1 -.OOOOO76 .OOOOO28-.OOOOOO7 -.0000378 .0000140 -.OOOOO34 -.0001700 .0000631 -6000154 -.0007156 JO02655 -.0000647 -JO26220 .OOOQ740-XI002376 -.0080607 .002QQ17 -.00072Q5 -.0208603 6077615 -.0018945 -.0426388 .0158517 -.0038641 -.0591528 .0221806 -.0054253 -.0011366 .0002192 -.0000245 .2375955 -.OQO2427 .0220168 4071303 -.1611016 .0397362 -.31OQ186 .I334724 -.0334570 -.1281618 .5OQ3087 -. 1265431 .2332158 -. 1397220 .03425OQ .2107985 .0181920 -.7708173 .2142398 -.3275OOQ .088OQ67 .0252744 .6154774 -.1861116 -.008Q660 .7443725 -.3755743 .0133283 .OQ63388 -.37QO604 -.0103913 -.OOQ7126 .3Q63679 .7559856 .0016103 -.0021840 -.00039QQ .0007465 .2QQ3116
181 TABLE 68-01. Er
a 50 $7 $8 s9 $10 (11 (12 (13 514 $15 SlG 517 518 $19 520 f21
f8 f9 S-10 511 512 513 514 515 SlG 517 $18 519 520
3H
( 248, 17p, 12d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-308.81094
-66.93427
-12.26230
-1.16788
-.OOOO6O8 -JO03185 -.0017300 -.0074503 -.0264648 -.0784638 -. 1788483 -.2419757 .0260247 .5543953 .4581793 .0702035 JO40338 -.0012202 .0008796 -.0003471 .0000882
.OOW288 .0001500 .0008211 a035239 .0126524 .0376812 .0878917 .1190724 -.0370275 -.4211400 -.3129621 .5019959 .6161274 .1317203 .0159049 -.0020480 .0006313
63412.333 20677.813 7483.2896 2973.2603 1280.5526 585.11418 274.90445 131.48844 63.332131 30.592275 15.092557 7.2708514 3.4556760 1.7051108 .86582881 .39211027 .15592961
.0001239 .0006457 MI35042 .0148820 .0517946 .1465693 .3127279 .4030272 .2168853 .0246160 .0019181 -.0012799 .0007838 -.0005650 .0003017 -.0001101 .0000268
-.ooooo96 -.0000498 -.0002736 -.OO11714 -XI042217 -.0125639 -.0294899 -.0398498 .0139580 .1541720 .1077660 -.2435798 -.3365001 .0254647 .4600438 .5561928 .1304215
Orbital
3d
4d
4f
Energy
-54.12873
-7.11785
-0.70963
2973.2603 1280.5526 585.11418 274.90445 131.48844 63.332131 30.592275 15.092557 7.2708514 3.4556760 1.7051108 .86582881 .39211027
a005177 .0022257 .0114184 .0457774 .1452187 .3260445 .4186653 .2264017 .0391452 XI005868 .0007511 -.0000953
-a002495 -.0010528 -.0055452 -.0221875 -.0726380 -. 1623595 -. 1889764 .0762798 .4568465 .4425206 .1492733 .0289782
511 512 513 514 (15 516 517 518 (19 520
.0014745 XI057527 .0282299 .0862821 .2012306 .3166018 .3234176 .2338293 .1464834 .0837761
182 TABLE 69-01.
Tm
Nuclear charge No. of electrons
2F
( 24s, 17p, 12d, 1Of; 24 < ) Symmetry Number of Number of Open-shell
69 69
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 13
Coupling coefficients Ko/f
= -0.OlOQ8QOl
Kz/’
Total energy
Potential energy
-12940.16263
cl c2 53 g4 cc, cG c7 cs cc, cl0 cl1 cl2 cl3 cl4 cl5
K4// = 0.00015369
Kinetic energy
-25880.31710
Orbital
1s
Energy
-2042.69461
15215036. 2832967.8 751382.87 216852.49 65624.802 21353.726 7660.6876 3042.7964 1310.5236 598.87336 281.43787 134.55927 64.787785 31.284774 15.321447 7.3363258 3.5302876 1.7242973 .86688956 .40020279 .17588082 .11793624 .04461682 .02060400
= 0.00022542
.0000192 .0001076 9005008 9022749 .OOQ5310 .0345521 .1014816 .2292002 .3609153 .3118937 .0940860 .0017876 .0013752 -.OOOQ154 MI05412 -9003597 9002572 -.0001806 9001167 -9000708 .0000663 -9009444 .0000088 -9000025
2s -334X383
12940.15450
Kp
= 0.00019704
Vi&d theorem -2.OOOOOO63
3s
4s
5s
6s
-76.52560
-15.60808
-2.05920
-0.18069
-.OOOOO63 .OOOOO30-.OOOOO14 .OOOOOO5-.OOOOOO1 -.0000356 .0000166 -.OOOOO80 9000030 -.OOQOoO7 -.0001656 .0000772 -.0000371 6000137 -.OOOOO33 .0000626 -.0000151 -.0007539 .0003518 -9001693 -.0031766 XI014825 -.0007128 .0002633 -.0000637 .OOOQ785-.0002368 -.0117252 .0054925 -XI026454 -.0360586 .0169874 -.0081845 .0030239 -.0007315 .0078120 -6018908 -9906767 .0435070 -.0210813 -. 1780653 .0882879 -9430139 .0159143 -.0038500 -.2239578 .1196531 -.0596OQ8 .0222792 -9053993 -.0045865 .OOOO3QQ 9006536 -.0005151 .0001379 .5360201 -4407784 .2412152 -.OQ11038 .0220864 .5319137 -.65Q6Q66 -4118546 -. 1627142 .0397154 .0824335 .4013456 -.3445734 .I479442 -.0365243 JO51235 .8Q44QQ5 -. 1244249 .5047253 -.1248360 -.0037265 .1369QQ3 .2831794 -.1634181 .04OQ389 9027069 .0181302 .2055648 .9968201 -.7658813 -.0021078 -.0114137 .0855268 .2134649 -.3033398 .0014112 9082784 .0159538 .6304946 -. 1992086 -6008622 -II053836 -.0053019 .7086874 -.3373401 .0008183 .0051577 9950520 -.3415037 9069466 .0013659 .3488679 -.0005495 -9034865 -9047728 .OOOlOQl 9006981 .6969127 .OOOQQ26-.0021063 -9000305 -.0001956 -9002821 .0007370 .3452792
183 TABLE 69-01. Tm
h ce $7 58 CQ ho (11 512 513 514 515 $16 517 218 519 520 521
58 59 510 511 (12 $13 514 515 !hG 517 518 519 (20
2F
( 248, 17p, 12d, lof; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-319.41812
-69.41468
-12.67154
-1.18658
-.OOOO6O3 -.ooO3215 -.0017616 -.0075505 -.0268647 -.0793985 -. 1808215 -.2422117 .0325033 .5653284 .4513727 .0614907 .0052474 -.0021960 JO14599 -.0006204 .0001705
.0000287 .0001513 .0008390 .0035706 .0128861 .0381342 .0892121 .1189207 -.0403754 -.4341903 -.2938298 .5219338 .5951827 .1332977 .0095072 -XI002657 .0001956
-.ooooo95 -.OOoO499 -.0002779 -JO11798 -X)042737 -.0126383 -.0297542 -.0395544 .0150679 .1580134 xl992139 -.2519293 -.3228456 .0336714 .4756397 .5146863 .l473334
65624.802 21353.726 7660.6876 3042.7964 1310.5236 598.87336 281.43787 134.55927 64.787785 31.284774 15.321447 7.3363258 3.5302876 1.7242973 .86688956 MO20279 .17588082
JO01225 JO06506 JO35568 .0150488 .0523962 .l478942 .3147819 XI30877 .2136516 .0234313 .0018580 -.0012777 .0007894 -.0005582 .0003094 -.0001248 .0000333
Orbital
3d
4d
4f
Energy
-56.33942
-7.38866
-0.71676
3042.7964 1310.5236 598.87336 281.43787 134.55927 64.787785 31.284774 15.321447 7.3363258 3.5302876 1.7242973 .86688956 Ml020279
.0005300 .0022707 .0116702 sM66393 el480379 .3298438 .4199649 .2211289 .0346102 .0010441 .0004207 .0000205
-JO02574 -JO10723 -.0057049 -.0226375 -.0744683 -.1645031 -.1893067 XI934968 .4636333 .4284439 .1484526 .0239582
511 $12 Cl3 $14 $15 516 517 (18 $19 $20
JO15456 .0060106 .0294850 .0899138 .2110903 .3183580 .3165001 .2375843 .1369047 .0812524
184 TABLE 70-01.
Yb
Nuclear charge No. of electrons
‘S
( 24s, 17p, 12d, 1% 24 < ) Symmetry Number of Number of Open-shell
70 70
Total energy
Potential energy
-13391.44424
-26782.87200
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 1 0
Kinetic energy
Virial theorem
13391.42780
-260000122
Orbital
18
2s
3s
4s
5s
6s
Energy
-2104.58925
-346.00702
-79.18713
-16.09272
-2.09747
-0.18233
9000027 6000174 6000829 6003628 6014997 6054674 .0168910 9439356 .0898841 .1211505 -6081532 -.4678942 -6448628 .4760697 .8617385 .1111843 .0194139 -.0126532 6087088 -9053293 9064578 -6049068 6007157 -6001835
-.OOOOO13 .OOOOOO5-.OOOOOO1 -6000084 .OOOOO31-.OOOOOO7 -9000399 6000147 -6000035 -9001748 6000643 -.0000155 -6007217 6002654 -WOO638 -6026364 6009708 -6002334 -6081445 9029958 -.0007200 -.0213148 9078619 -.0018907 -6438277 .0161474 -.0038806 -6605000 .0225014 -9054197 6050329 -9021243 6005295 .2570906 -6968434 .0233168 .4075999 -.1605485 .0389712 -.4183658 .1785950 -9438545 -.1051088 .4961088 -.1217690 .3950022 -.2254091 .0559535 .9713770 -.7685040 .2066324 .1650068 -.2342071 9631632 6639311 -.2051614 .0205219 -9084925 .6844363 -.3533956 .0122863 .0636402 -.3778556 -6094050 6043513 .4337727 6014068 -XI033660 .7470396 -9003645 6010224 .2814125
cl 17685923. c2 2941554.1 53 741645.59 c4 215019.44
6000173 6001128 9005362 9023393 9096118 .0342986 .1006363 .2309111 .3650395 .3122548 .0892351 6015035 6010584 -6006698 6003658 -9002318 .0001638 -.0001147 6000722 -9000417 6000495 -6000374 6000054 -.0000014
-.0000057 -6000373 -9001775 -6007760 -6032066 -.0116518 -.0357745 -.0914341 -. 1806810 -.2262263 6093155 .5569797 .5153903 9686721 6059245 -6044000 6031284 -9023985 .0015635 -6009084 6010918 -.0008263 6001196 -6000306
185 TABLE 70-01.Yb
lS
Orbital Energy $5 SG 57 $8 59 Cl0 Sll 212 513 514 215 $16 Cl7 518 519 $20 221
66421.464 21886.694 7927.0389 3136.2837 1340.6852 607.75750 283.42130 134.76759 64.594821 31.067632 15.216053 7.2936977 3.4646688 1.6942714 .85295794 .38899669 .15850781 Orbital Energy
58 59 510 s-11 212 513 514 515 S-10 517 518 (19 520
3136.2837 1340.6852 607.75750 283.42130 134.76759 64.594821 31.067632 15.216053 7.2936977 3.4646688 1.6942714 .85295794 .38899669
( 24s, 17p, 12d, 1% 24 5 )
(continued)
2P -330.19566
3P -71.92895
4P -13.08147
5P -1.20471
.0001261 .0006454 .0035262 .0151589 .0534878 .1524412 .3235259 A037762 .2025111 .0191815 Mm660 -MU3698 .0008381 -.0005856 DO03173 -.0001202 .OoOO299
-.0000621 -BOO3202 -.0017485 -AI076328 -.0274758 -.0822335 -.1866502 -.2428256 .0592963 .5865785 .4222911 .0519137 a045753 -.0019133 .0012161 -.0004817 BOO1235
.0000296 .0001510 .0008331 JO36176 .0131867 .0396000 .0922030 .1194537 -.0580972 -.4541752 -.2544425 .5638885 .5738111 .1050462 .0115704 -.0017153 BOO5260
-.OOOOO97 -.OoOO495 -BOO2741 -.0011882 -a043441 -.0130476 -.0305480 -.0395059 .0212242 .1643151 .0827618 -.2702413 -.3120196 .0733862 .4818109 .5170228 .1157204
3d
4d
-58.58299
-7.65926
.0005328 XI023540 .0122142 .0493857 .1559205 .3425464 .4181694 .2035314 .0299157 .0006463 BOO5332 -.0000305
-.0002582 -.0011220 -a059659 -.0241306 -.0785801 -.1716654 -.1832966 .1194811 .4804008 .4161459 .1273964 .0212548
4f
-0.73056
511 512 513 514 515 !hG 517 218 519 520
.0016701 .0066893 .0321966 IQ78365 .2200830 .3253333 .3172570 .2238290 .1326264 .0730072
186
TABLE 71-01.
Lu
Nuclear charge No. of electrons
2D
( 248, 17p, 15d, 1% 24 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
71 71
S 24 6 0
P 17 4 0
D 15 2 1
F 10 1 0
Coupling coefficients
Kp
= -1.8ooooooo
K2”
Total energy
Potential energy
-13851.79750
cl c2 c3 f4 cs cG c7 58 cg cl o cl1 cl2 cl3 clr 515
cl6 cl7 (18 cl9 ho 521 522 (23 ~24
= 0.05714286
-27703.58530
K4dd = 0.05714286
Kinetic energy 13851.78780
Virial theorem -2.OOOOOO70
Orbital
IS
2s
38
4s
5s
6s
Energy
-2167.72899
-357.57083
-82.26716
-16.93631
-2.31609
-0.19862
21760184. 3538646.9 851623.27 240690.03 72577.507 23849.823 8650.8189 3446.4183 1486.9608 679.80866 319.72523 152.93941 73.653209 35.568740 17.490059 8.4026092 4.0216897 1.9645081 97898275 .45502405 .19211621 .06993919 .04076030 .02509739
.OOOOl38 .0000961 .0004773 .0021614 .0090082 .0320139 xl939564 .2158700 .3510206 .3260970 .1118429 Xl036472 .0015471 -.OOlO555 .OOO6414 -BOO4241 BOO2946 -BOO1984 .0001187 -.0000594 .0000291 -.0000242 .0000211 -.OOoOO71
-.OOOOO46 .OOOOO21-.OOOOO10 .OOoOOO4-.OOOOOOl -.0000318 .0000149 -.OOOOO72 .OOOOO27-.OOOOOO7 -.0001581 .0000740 -.0000357 .0000134 -.ooooo34 -JO07172 JO03360 -JO01623 .0000611 -.OOool55 -.003007 1 .0014084 -BOO6802 BOO2557 -.0000648 -.0108649 .0051085 -.0024690 .0009294 -.0002357 -.0333081 .0157377 -AI076166 XI028637 -BOO7254 -.0845549 XI406680 -.0197588 .0074503 -.0018910 -. 1694402 .0839801 -.0411108 .0154782 -.0039180 -.2258156 .I202899 -.0598666 .0227521 -AI057926 -.0435961 .0236652 -.0120405 AI043458 -.0010491 .4929130 -.3938579 .2162159 -.0830103 .0209834 .5699496 -.6923884 .4259069 -.1705895 XI438610 .1093274 .2815678 -.2359953 .1037407 -.0274528 .0041989 9355194 -.l523487 .5241012 -.l347484 -.0026878 .1870770 .1334020 -.0839056 .0193294 .0019822 .0136780 .0361971 -.7849115 .2262273 -.0015512 -JO68105 .2597005 -.3735211 .1003092 .0175377 .6252159 -.I878594 BOO9742 JO49317 -.0004913 -AI027533 -.0037554 .7345006 -.4228376 .0013825 XI029146 .1028321 -.1165389 .0002456 -BOO2054 -.0011770 -.0025393 -.0080477 a6388892 XI001792 .0010307 .0022571 XI053709 .1657373 .4167452 -.oOOO6O6 -.ooo3491 -.0007711 -.0015107
187 TABLE 71-01. Lu
56
5G h 58 59 Cl0 511 512 513 514 !hb SlG 517 518 519 s20 521
$8 59 ho 511 512 $13 514 S-15 (16 517 518 519 520 221 222
2D
( 248, 17p, 15d, 1Of; 24 f )
(continued)
Orbital
2P
3P
4P
5P
Energy
-341.48878
-74.85884
-13.84352
-1.37502
-.0000563 -BOO2908 -.0015816 -AI067928 -.0243074 -.0730096 -.1710625 -.2468053 -.0103771 .5341326 .4887463 .0809815 JO46155 -XI013463 .0010202 -.0004450 .0001169
.0000269 .0001377 JO07561 .0032320 .0117003 .0352593 .0845841 .1225342 -.0152282 -.4082632 -.3483963 .4694233 .6323990 .1538702 .0125767 -.0009111 BOO3776
-.OOOOO91 -.0000465 -.0002570 -.0010940 -.0039808 -.0119718 -.0289370 -XI417750 a064055 .1525752 .1237685 -.2327275 -.3533955 .0119459 .4785168 .5321155 .1407316
72577.507 23849.823 8650.8189 3446.4183 1486.9608 679.80866 319.72523 152.93941 73.653209 35.568740 17.490059 8.4026092 4.0216897 1.9645081 .97898275 .45502405 .19211621
.0001139 XI005858 .0031796 .0134890 XI472957 .1359469 .2982544 A061017 .2378295 .0313798 .0018819 -.0012064 .0007517 -BOO5393 BOO2983 -.0001194 .0000305
Orbital
3d
Energy
-61.23497
3446.4183 1486.9608 679.80866 319.72523 152.93941 73.653209 35.568740 17.490059 8.4026092 4.0216897 1.9645081 .97898275 .45502405 .19211621 .06993919
BOO4634 am933 .0103038 Ml8945 .1362299 .3159813 .4229818 .2407613 AI429144 .0009770 .0008144 -.0002191 .0601249 -.0000432 .OOoO113
4d
5d
4f
-8.26345
-0.24299
-1.07560
-.0002271 -.0009511 -.0050819 -.0205272 -Am0947 -.1596905 -. 1970200 .0619275 .4508331 A478198 .1615165 .0243934 .0010692 BOO2712 -.0000526
.0000458 .0001908 .0010257 AI041361 .0139984 .0323222 .0393485 -.0199821 -.1080651 -.1012047 .0256930 .1990347 .3626565 .4238053 .2424142
(18
.0014209 .0055690 .0281684 .0877653 .2089596 .3243763 .3260885 .2364387
519
.1307465
$20
AM04629
511 512 513 $14
188 TABLE 72-01.
Hf
3F
Nuclear charge No. of electrons
( 24s, 17p, 15d, 1% 24 5 ) Symmetry Number of Number of Open-shell
72 72
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 15 2 2
F 10 1 0
Coupling coefficients A?0
= -0.BOOOOOOO
-14321.23990
5-15
51s 5r7 cl8 210 czo czl 522 cz3 224
= -0.10612245
Potential energy
Total energy
g1 c2 c3 c4 c5 cG g7 (a se cl0 cl1 cl2 5r3 cl4
KY
K4Rd= 0.03673469
Kinetic energy
-28642.46480
14321.22490
Virial theorem -2.OOOOO105
Orbital
1s
2s
3s
4s
5s
6s
Energy
-2231.80911
-369.32888
-85.41096
-17.79660
-2.51873
-0.20876
22818066. 3738147.6 926035.05 262956.75 79687.141 26014.132 9405.3341 3744.3842 1616.6312 740.86305 349.87624 168.05174 81.289754 39.435844 19.411443 9.3316112 4.5211968 2.2110692 1.1017947 .51870059 .22527601 .08493170 .05102X4 .02791010
9000136 -.OoOOo45 .OOOOQO8 -6000301 9004421 -.0001466 .OOlQQOB -.0006610 .0083317 -.0027825 .0300079 -.0101762 .0884736 -.0312836 .2056326 -.0798878 .3420700 -.1622513 .3347497 -.2247322 .128 1955 -.0745257 .0060892 .4445226 9017267 .5985459 -.0012OQ3 .1437320 .0007584 XI032499 -.0005177 -.0011037 .0003644 9009389 -9002452 -9008670 .0001499 9005761 -.0003051 -.0000783 .0000396 9001592 -.0000319 -9001293 .0000988 .0000243 -9000259
9000021 -9000010 .OOOOOO4-.OOO9oO1 .OOoOl41 -.OOOOO68 .0000026 -.OOOOOO7 .0000687 -9000333 .0000128 -.OOOOO33 9003103 -.0001503 .0000577 -.0000149 .0013052 -.0066326 6002425 -.0000627 .0047930 -9023232 9008917 -.0002307 .0147Q60 -9071865 .0027555 -9007120 .0384546 -.0187269 .00719Q8 -6018637 .0802761 -.0394402 .0151434 -.0039111 .1193067 -.0593654 .0229927 -9059677 Ml7532 -.0216751 .0082013 -.0020777 -.3444510 .1892889 -.0740218 .0190942 -.7069226 .4289807 -. 1745788 9457268 .I448375 -.1195905 .0549595 -.0150777 Q650850 -. 1508687 .5312290 -.13Q6801 .2505188 -.057QO92 .0186524 -.0074851 .OOQ3525 .0544086 -.7818X0 .2281146 -.0021324 .3417925 -.4810372 .I393902 .0023511 .0168723 .5874704 -.1876543 -.0015601 -.OOOQ544 .7708546 -.4230012 9008199 9017765 .1342395 -. 1509478 -9006897 -9015352 -.0106670 .5120223 9005308 .0012130 .0071760 .2756993 -.0001395 -.0003246 -9016404 .4468335
189 TABLE 72-01. Hf
a
SG 57 58 59 S-10 511 $12 513 514 515 SlG 517 518 Cl9 520 521
58 59 sso (11 512 513 514 515 SIG 517 cl8 $19 520 521 522
3F
( 24s, 17p, 15d, 1% 24 5 )
(c0nthd)
Orbital
2P
3P
4P
5P
Energy
-352.97521
-77.85158
-14.62089
-1.53174
79687.141 26014.132 9405.3341 3744.3842 1616.6312 740.86305 349.87624 168.05174 81.289754 39.435844 19.411443 9.3316112 4.5211968 2.2110692 1.1017947 .51870059 .22527601
.0001020 a005331 JO28989 .0123453 .0434277 .1258368 .2816492 .4039339 .2608909 .0423100 JO17870 -.0009419 .0005959 -a004475 .0002519 -.0001038 .0000270
-.0000506 -NJ02647 -a014466 -.0062182 -.0223503 -.0674050 -.1611149 -.2461397 -.0532169 .4901609 .5303878 .1056276 a047069 -.0007191 .0007632 -a003663 .0000977
.0000243 .0001259 .0006944 .0029701 .0107982 .0798723 .1228933 .0109860 -.3732100 -.4007802 .3935054 .6612314 .1974147 .0127453 XI005438 .0000506
-.OOOOO85 -.0000437 -.0002425 -a037751 -.0113820 -.0280741 -a430191 .1433635 .1491454 -.2030168 -.3769850 -.0393005 .4745665 .5407766 .1632281
Orbital
3a
5a
4f
Energy
-63.94803
-8.88003
-0.32402
-1.42933
3744.3842 1616.6312 740.86305 349.87624 168.05174 81.289754 39.435844 19.411443 9.3316112 4.5211968 2.2110692 1.1017947 .51870059 .22527601 .08493170
.0004147 a017766 JO92072 .0375258 .1241946 .2970056 .4223141 .2666687 .0532401 a015643 .0008623 -.0002118 .0001208 -.0000434 .0000110
-.0002057 -XI008488 -.0045886 -.0184568 -.0634692 -.1511825 -.2036706 .0261177 .4254002 .4634700 .1887663 .0265177 XI024377 -JO01757 .0000834
.0000467 .0001909 .0010422 a041744 .0144605 .0343735 II459884 -.0136562 -.1157419 -. 1204335 .0135180 .2179890 .3878284 .4121682 .1961194
4a
511 $12 513 Cl4 515 SlG 517 518
II012937 Xl049576 .0259022 .0818299 .2038167 .3233645 .3299498 .2447527
$19
.1259024
520
.0524427
190 TABLE 73-01.
Ta
Nuclear charge No. of electrons
*F
( 24s, 17p, 15d, 1% 24 5 ) Symmetry Number of Number of Open-shell
73 73
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
F 10 1 0
D 15 2 3
Coupling coefficients
K,d3= -0.46666667
Kp
Total energy
= -0.07891156
Potential energy
-14799.80324
K4” = -0.01541950
Kinetic energy
-29599.59460
14799.79140
Virial theorem -2.oooooo80
Orbit al
1s
2s
3s
4s
5s
6s
Energy
-2296.84029
-381.29144
-88.62786
-18.68337
-2.71964
-9.21716
cl 26310465. c2 4163050.7 53 1011479.1 c4 285436.46 cs 86353.751 &j 28246.369 57 10241.235 5s 4089.8371 cg 1769.3182 cl0 812.09613 $rr 384.77544 cl2 185.12321 cl3 89.677430 cl4 43.563128 cl6 21.453418
.053$X839
524
.03002544
.0000119 .0000837 .0004132 XI018666 6078019 .0280362 .0827144 .1940177 .3314287 .3430122 .1468313 6098643 6017162 -6012342 .0007931 -.0005532 .0003923 -6002635 .0001607 -.0000840 .0000426 -.0000304 .0000214 -.0000664
-.OOOOO40 6000019 -.OOOOOO9 .OOOOOO4-.OOO6OO1 -.0000277 6000130 -.OOOOO63 .OOOOO25-.OOOOOO6 -.0001371 6000644 -6000313 .OOOO122-.OOOOO32 -.0006201 .0002916 -.0001417 .0000553 -.0000144 -XI026069 .0002326 -.OOOO6O7 6012248 -.0005959 -.0095014 XJO44823 -6021789 .0008514 -II002223 -.0291738 .0138134 -.0067352 .0026295 -.0006860 .0068734 -.0017958 -.0747262 .0359865 -.0175651 -.l542573 .0761958 -.0375835 .0146951 -II038322 .0230363 -.0060321 -.2225417 .1175880 -.0584852 -. 1046636 .0588247 -.0308162 .0120142 -.0031035 .3925082 -.2954407 .1628319 -XI648153 .0168860 0463513 .6224503 -.7103780 .4254353 -.1755214 .0085746 -.0028107 .1818711 .0132776 -.0126244 XI030832 .9747721 -.1293226 .5288455 -. 1406658 .0005357 .3197019 -.2324249 .1122998 -.0325989 -.0001873 6053083 .0574258 -.7727176 .2261643 .1715616 -6001190 6033163 .4124090 -.5696552 .c!OO1157 -.0009065 .0217618 .5529336 -. 1855808 -6000638 .0001392 -JO01325 .8061009 -.4247991 .6015019 .1534462 -. 1774369 6000371 -6000523 .4740424 .0000157 -.0611375 -.0129157 -.0000271 6060193 -6000077 .0008465 .0082369 .3331455 4404962 -.OOOOO58 .OOOOO18-6002613 -XI022525
191
TABLE 73-01. Ta
55 SC $7 $8 CQ $10 (11 S-12 513 $14 f15 SlG 517 $18 $19 520 521
S-8 59 $10 $11 $12 213 514 $15 SlG 517 518 519 520 $21 c22
4F
( 24s, 17p, 15d, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-364.66528
-80.91657
-15.42350
-1.68769
-.0000463 -.0002406 -.0013126 -XI056173 -.0203154 -XI616821 -. 1507094 -.2443649 -.OQ15502 A435505 .5647824 .1338681 .0045522 BOO3744 .0002072 -.0001468 .0000387
.0000223 .0001150 JO06320 .0026Q66 .OOQ8435 .0300172 .0748322 .1228174 .0338OQO -.3364083 -A440192 .3205272 .6858276 .233022Q .0163977 .0007500 .0000458
86353.751 28246.369 10241.235 4089.8371 1769.3182 812.09613 384.77544 185.12321 89.677430 43.563128 21.453418 10.320590 5.0108754 2.4580420 1.2219696 .57734431 .24885839
.OOOOQ31 .0004839 .0026235 .0111459 .0394468 .11543Q4 .2644449 .4006658 .2841427 .0550655 .0017783 -BOO5874 .0003708 -.0003121 .0001771 -.0000730 .OOOO1QO
Orbital
3d
Energy
-66.73166
4089.8371 1769.3182 812.OQ613 384.77544 185.12321 89.677430 43.563128 21.453418 lo.320590 5.0108754 2.4580420 1.221Q6Q6 .57734431 .24885839 .OQ8726Q4
XI003650 AI015633 .0081089 .0333354 .1127679 -2793287 .4201005 2QO4819 .0651066 AI020588 .0011000 -BOO3225 .0001710 -.0000650 .OOOo177
4d
-.OOOOO80 -.OOOO408 -BOO2262 -.OOOQ591 -XI035254 -.0107086 -.0269397 -AM40325 -.0116704 A324540 .1713854 -.1730017 -.3988465 -.0797344 .46841QO .5578686 .171Q442
5d
4f
-9.51948
-0.38728
-1.80374
-BOO1826 -.0007510 -.0040739 -.0164QOQ -.0579794 -. 1433944 -.2078579 -Al076724 A015752 .4795634 .2OQO400 .0308Q65 .0025175 -.0001478 .0000816
.0000450 .0001817 .0010030 .0040226 .0142980 .0352005 .0510207 -.0058911 -.1189166 -.1380239 JO45374 .2271640 .416OQ85 .3Q61855 .1669833
Cl1 (12 513 514 $15
Cl6 517 518 519
520
.0011535 SKI44027 .0237037 .0766464 .1975172 .3237441 .3362693 .24QOQ15 .1233466 .0453410
192 TABLE 74-01.
W
Nuclear charge No. of electrons
5D
( 248, 17p, 15d, 1% 24 $ ) Symmetry Number of Number of Open-shell
74 74
species basis functions closed shells occupation
s 24 6 0
P 17 4 0
D 15 2 4
F 10 1 0
Coupling coefficients K$f = -0.3OOOOOO0
K2Jci= -0.05OOOOOO KP
Total energy
Potential energy
-15287.53641
= -0.05OOOOOO
Kinetic energy
Virial theorem
15287.52120
-2.oooooo99
-30575.05760
Orbital
1s
2s
3s
4s
5s
6s
Energy
-2362.82227
-393.45811
-91.91682
-19.59540
-2.92060
-0.22452
cl 28281236. 52 4477941.7 c3 1087132.3 $4 306366.77 $5 92570.937 cG 30306.056 c7 11002.826 $s 4401.9760 CQ 1909.0877 cl0 877.84024 cl1 416.53482 cl2 200.63861 cl3 97.291128 cl4 47.305182 cl5 23.023995 cl6 11.209817 cl7 5.4583249 cl8 2.6787022 cl9 1.3275133 520 .63020136 521 .27370334 522 .10840547 523 .05916500 (24 .03144927
.0000113 .OOoO791 a003909 .0017712 .0074054 .0265878 .0785789 .1853927 .3222399 .3481877 .1619312 .0134984 .0016890 -.0012169 .0008034 -.0005824 .0004114 -.0002745 .0001678 -.0000887 .0000446 -.0000307 .0000208 -.OOOOO58
-.OOOOO37 .OOOOOlB-.OOOOOO9 .oOOoO03 -.OOOOOOl -.0000262 .0000124 -.OOOOO60 .OOOOO24-.OOOOOo6 -.0001298 .0000610 -.0000298 .OOOOllB -.OOOOO31 -.0005887 .0002773 -.0001352 .0000537 -.0000141 -X)024758 .0011647 -.0005686 .0002256 -.0000590 -.0090082 MI42577 -JO20771 .0008250 -.0002160 -.0276676 .0131102 -.0064137 II025454 -.ooo6659 -.0709777 .0342301 -.0167649 a066686 -XI017472 -. 1478991 .0729211 -.0360691 .0143353 -XI037489 -.2200792 .1161418 -.0579324 .0231889 -al60886 -.1243667 S&97285 -.0363876 .0144570 -a037539 .3514221 -.2576269 .0149701 .1418459 -.0573282 .6353773 -.7095443 .0469177 .4233615 -.1772084 .2139718 -.0718211 .0497426 -.0188882 a045005 .0036184 .5251060 -.1401724 .9728041 -.1050984 XI018395 .3579159 -.3401992 .1731983 -.0011309 .0127786 .0355224 -.7574220 .2222768 .0005168 .1962795 .0014640 .4790703 -&I39805 -.0002784 .0002249 .0188003 .5406594 -.1860935 .0001454 -.0004613 .8215372 -.4258152 .0046002 -.0000689 .1676008 -.1806118 .0002487 -.0009026 .0000470 -.000x+44 a006296 -.0140685 .4340657 -.0000317 .3716176 .0001351 -0004009 .0090348 .OOOOO89-.0000385 .0001091 -SK)23584 .4391492
193 TABLE 74-m.
s5 SG 57 58 $9 510 511 $12 513 514 515
c8 59 510 511 512 513 514 (15 !hG 517 518 $19 (20 521 522
W
5D
( 248, 17p, 15a, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-376.55865
-84.05279
-16.25026
-1.84448
-.0000433 -HI02228 -JO12223 -AI051888 -.0188709 -.0574277 -. 1434501 -.2407878 -.1204102 .4132607 .5888759 .1465846 .0103391 -.0021281 .0016095 -BOO7455 .0001911
.0000209 .0001070 .0005912 .0025010 AI091822 .0280476 .0714656 .1215262 .0512856 -.3136170 -.4731794 .2727356 .6948463 .2654803
-.OOOOO77 -.0000388 -BOO2162 -.0009085 -.0033608 -.0102195 -.0262880 -.0445148 -.0185674 .1262172 .1880411 -.1532618 -.4131847 -.1119158 .4723063 .5620309 .1783091
92570.937 30306.056 11002.826 4401.9760 1909.0877 877.84024 416.53482 200.63861 97.291128 47.305182 23.023995 11.209817 5.4583249 2.6787022 1.3275133 .63020136 .27370334
.0000866 .0004491 XI024303 .0103123 .0365173 .1078773 .2516490 .3963924 .3012051 mm442 .0019506 -BOO3304 .0001955 -BOO2043 .0001182 -.0000492 .0000131
Orbit al
3a
4a
5a
4f
Energy
-69.58499
-10.18111
-0.44588
-2.19890
4401.9760 1909.0877 877.84024 416.53482 200.63861 97.291128 47.305182 23.023995 11.209817 5.4583249 2.6787022 1.3275133 .63020136 .27370334 .10840547
BOO3354 XI013946 .0074124 .0302874 .1051151 .2649354 .4207418 .3088693 AI689842 JO56867 -.0006518 JO07128 -BOO3315 BOO1324 -.0000394
-.0001678 -.0006807 -.0037297 -.0151460 -.0542103 -. 1376039 -.2105921 -.0314425 .3832862 .4900294 .2247487 .0328894 XI028389 -.0002805 .0001124
.0000439 BOO1749 .0009748 .0039229 .0141904 .0358862 .0549335 .0004213 -.1215111 -. 1516897 -XI032547 .2418989 .4275893 .3871070 .1469566
211 512 Cl3 514 $15 $16 517 518 519 520
.0010217 JO42249 .0216939 .0754151 .1950821 .3204516 .3439283 .2503137 .1195672 .0385132
194 TABLE 75-01.
Re
Nuclear charge No. of electrons
GS
( 249, 17p, 15d, 1% 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
75 75
s 24 6 0
P 17 4 0
D 15 2 5
F 10 1 0
Coupling coefficients K$’
= -0.2OOOOOO0
K$“ = -0.05714286
Potential energy
Total energy
-2.OOOOOO80
IS
2s
3s
48
5s
6s
Energy
-2429.75020
-405.82383
-95.27263
-20.52779
-3.11937
-0.23048
9000016 .0000116 9000585 6002683 .0011212 6040615 .0125543 .0327857 .0705122 .1143392 .0787766 -.2304949 -.6964178 -. 1630622 .9526689 .4283591 9053052 9099723 -9050376 6023498 -9011564 6007235 -6004580 9001204
-.OOOOOO8 .OOOOOO3-.OOOOOO1 -9000057 .OOOOO23-.OOOOOO6 -9000287 9000115 -9000030 -.0001312 9000529 -9000138 -9005495 9002213 -9000577 -9019873 9008010 -BOO2089 -9061680 9024849 -.0006475 -.0160951 AI064953 -9016953 -.03504!44 .0141427 -6036834 -.0570288 .0231417 -6060538 -.0415312 .0168295 -9043552 .1280621 -SO526206 .0136709 .4118743 -. 1744379 AM0295 .1221027 -.0520429 .0131981 -9633470 .5117152 -. 1359472 -.4720641 .2457313 -9692211 .0286278 -.7503394 .2199624 .5199226 -.6985478 .2119266 .0304439 .5197611 -.1792712 .0016548 .8423058 -.4313337 .0007017 .1744818 -. 1707368 -9004456 -.0115122 .3891856 9070583 .4708859 6003126 -9000866 -.0017110 .3744982
cl0 cl1 cl2 cl3 cl4 cl6 (1s cl7 51s $19
1.4349505
.68202309 521 .29712452 522 .11560694 523 96146669 224 .03032366 520
15784.51190
Viiial theorem
Orbital 30782609. 4891110.6 1165729.8 325630.71 98026.009 32281.189 11745.682 4703.0887 2042.4215 939.88583 446.55933 215.35356 104.54046 50.883236 25.117372 12.159974 5.8891936 2.9041578
(Q
Kinetic energy
-31569.03650
-15784.52457
cl c2 c3 c4 c8 $6 c7 c8
K4& = -0.05714236
.0000104 .0000741 6003736 .0017102 .0071109 .0253383 .0752045 .1784195 .3147155 .3516660 .1743207 .0171690 9015777 -9011502 BOO7676 -.0005507 9003912 -.0002620 JO01589 -.0000835 9000406 -9000258 9000164 -6000043
-9000035 -9000246 -9001242 -9005688 -9023787 -JO85842 -.0264439 -9679867 -. 1428506 -.2177123 -.1391470 .3169274 6422499 .2420009 9048083 9029730 -.0019161 6010462 -6006005 9003148 -9001493 9000947 -.0000600 .0000158
195 TABLE 75-01. Re
sa SlO $11 512 $13 Cl4 Cl5
SlG s17 518 $19 ho bl s22
( 248, 17p, 15d, 1Of; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-388.65029
-87.25515
-17.09649
-2.00019
-.0000410 -.0002096 -.0011440 -JO48803 -.0176888 -.0544286 -.1369337 -.2388997 -.1376517 .3725223 .6006209 .1808184 .0058075 .0019502 -.0006560 .0002038 -.0000567
.0000198 .0001014 .0005541 a023689 .00862 10 .0267542 .0682833 .1215473 a609379 -.2827668 -.4913880 .2117621 .7131507 .2832955 .0237468 al04939 .0002045
-.OOOOO74 -.0000375 -.0002065 -.0008774 -XI032155 -JO99389 -.0255921 -.0454180 -.0226057 .1161612 2002060 -. 1273676 -.4314379 -.1348482 .4715790 .5697427 .1812884
98026.009 s5 S-G 32281.189 11745.682 57 $8 4703.0887 2042.4215 59 939.88583 510 446.55933 511 215.35356 512 104.54046 513 50.883236 (14 25.117372 $15 12.159974 (16 5.8891936 517 2.9041578 518 1.4349505 519 .6&X32309 520 .29712452 (21
$9
‘s
.0000820 .0004201 .0022770 a096595 .0342849 .1020362 .2412753 .3917392 .3144983 .0761636 .0022410 -.0000397 .OOOOO99 -.0000927 .OoOO571 -.0000236 .OOOOO68
Orbital
3d
4d
5d
4f
Energy
-72.50284
-10.86054
-0.51403
-2.61069
.0003058 .0013031 a067859 .0283057 .0983385 .2554749 .4128990 .3205182 .0846258 JO34321 .0013860 -a004773 Xl002464 -.0000957 .OoOO259
-.0001546 -.0006389 -.0034467 -.0142357 -.0511061 -. 1335900 -.2105507 -.0528686 .3654061 .5031949 .2333972 .0378673 SKI14679 .0001773 -.0000762
.0000426 .0001721 .0009480 .0038709 .0140686 .0365989 .0578795 JO69446 -.1231427 -.1653816 -a094592 .2549438 .4393664 .3802737 .1262531
4703.0887 2042.4215 939.88583 446.55933 215.35356 104.54046 50.883236 25.117372 12.159974 5.8891936 2.9041578 1.4349505 .68202309 29712452 .11560694
(11
512 513 514 515 SlG 517 (18 cl9 520
.0009871 Xl038367 .02 10747 .0712398 .1888321 .3257394 .3490710 .2506501 .1161343 .0332155
196
TABLE 76-01.
OS
Nuclear charge No. of electrons
“D
( 249, 17p, 15d, 1% 24 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
76 76
S 24 6 0
P 17 4 0
D 15 2 6
F 10 1 0
Coupling coefficients
Kfu 0 = -0.13333333
KFi = -0.02222222
Total energy
Potential energy
-16290.63878
cl g2 c3 c4 (5
cc $7 g8 cc cl0 (11 cl2 513
cl4 cl5 (1s cl7 cl8 519 520 521 522 523 $24
K4” = -0.02222222
Kinetic energy
-32581.27110
16290.63230
Virial theorem -2.OOOOOO40
Orbital
1s
2s
3s
4s
5s
6s
Energy
-2497.64500
-418.40955
-98.71520
-21.49979
-3.33334
-0.23859
38041916. 5773420.1 1252022.5 336086.10 100540.92 33356.218 12219.063 4894.0602 2128.0661 980.39356 466.46053 225.13014 109.37904 53.284645 25.983741 12.674913 6.1834454 3.0166621 1.4717193 .71799869 .31940501 .12562697 .07097417 .02943313
9000083 6000660 6003717 9017238 9071058 .0249192 .0739217 .1761873 .3114615 .3526061 .1788115 .0190492 .0013166 -9009405 9006254 -BOO4666 6003289 -6002165 9001369 -9000767 9000374 -9000238 9000139 -9000026
-9000027 -9000219 -BOO1236 -9005737 -9023788 -9084466 -.0259958 -9670616 -. 1409246 -.2166902 -. 1443370 .3030935 6440891 .2535112 9055957 9032084 -9021229 9011788 -9007141 6004003 -9001915 6001218 -9000713 9000135
.OOOOO13-.OOOOOO6 .OOOOOO3-.OOOOOO1 6000104 -6000051 9000021 -.OOOOOO5 6000583 -6000287 9000117 -9000031 9002711 -9001331 6000544 -9000142 .0011227 -9005521 9002256 -9000590 6040042 -.0019670 .0008046 -9002106 .0123535 -6060885 9024877 -9006502 .0324058 -.0159756 9065444 -9017145 9695552 -.0346575 .0141783 -6037031 .1140576 -.0571830 .0235759 -9061945 .0811567 -9426225 .0174375 -9045129 -.2180384 .1209311 -.0501887 .0130405 -.6969615 .4145293 -.1786155 9473874 -. 1806012 .1308958 -.0556388 .0140043 .9523435 -Al603444 .5163746 -.1373643 .428?707 -.4924846 .2670976 -.0764865 .0121264 .0249023 -.7726958 .2299917 9063941 .5454574 -.7193788 .2166068 -9029984 .0163932 .5660914 -.1941153 6013496 9083026 .8088988 -.4333925 -9006606 -9025782 .1801368 -.1411143 9004036 6016931 -.0149101 .2712709 -9002348 -9009754 9090493 .5951672 6001830 -9016413 .3521883 9000442
197 TABLE 76-01. OS
SC, SG 57 58 59 510 511 512 513 514 $15 SlG 517 518 519 520 521
$8 $9 Cl0 Sll Cl2 513 514 $15 SlG 517 518 cl9 520 521 522
5D
( 24s, 17p, 15d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-400.96118
-90.54344
-17.98129
-2.17009
100540.92 33356.218 12219.063 4894.0602 2128.0661 980.39356 466.46053 225.13014 109.37904 53.284645 25.983741 12.674913 6.1834454 3.0166621 1.4717193 .71799869 .31940501
.0000823 .0004111 JO22272 a094515 .0335177 .0998588 .2372185 .3896766 .3193169 .0803610 MI23481 .0000541 -.0000667 -.0000415 .0000299 -.0000125 .0000040
-.0000414 -.0002046 -.0011251 -XI047690 -.0173713 -.0531819 -. 1351288 -.2369295 -. 1474797 .3681399 .6090678 .1768631 .0108422 -.0008730 .0009202 -a004979 .0001233
.0000202 .0005485 XI023208 JO85183 .0262110 XI677877 .1207847 a677034 -.2821121 -.4999754 .2054935 .7140221 .2960885 .0158126 a031947 -a004993
-.OOOOO77 -.0000373 -.0002086 -HI08744 -.0032410 -.0099066 -.0259174 -.0459008 -.0258710 .1185850 .2071386 -. 1248908 -.4479837 -. 1306340 .4976540 .5425871 .1802660
Orbit al
3d
4d
5d
4f
Energy
-75.50528
-11.57690
-0.53556
-3.05881
4894.0602 2128.0661 980.39356 466.46053 225.13014 109.37904 53.284645 25.983741 12.674913 6.1834454 3.0166621 1.4717193 .71799869 .31940501 .12562697
.0003026 .0012507 Xl066667 .0273931 .0967089 .2504933 .4156781 .3267134 .0809614 .0064270 -a004064 a005759 -a002932 .0001133 -.0000334
-.0001537 -.0006192 -a034047 -.0138943 -.0505661 -.1321663 -.2134896 -.0566706 .3634975 .5054834 .2385865 .0309554 .0030305 -.0004301 a001737
.0000441 .0001727 a009749 .0039211 .0144784 .0376093 a610596 .0078310 -. 1274645 -.1752974 -.OOO6090 .2780919 .4242 124 .3666506 .1263467
$11 fl2 (13 514 515
$16 517 518 519 520
.0009546 a039447 .0206586 .0732873 .1940957 .3257478 .3534625 .2508575 .1031123 .0262998
198
TABLE 77-01.
Ir
Nuclear charge No. of electrons
4F
( 2413,17p, 15d, lof; 24 5 ) Symmetry Number of Number of Open-shell
77 77
specie8 basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 15 2 7
F 10 1 0
Coupling coefficients
Kf
= -0.08571429
K$” = -0.01449396
Total energy
Potential energy
-16806.10404
$I c2 c3 c4 cs $0 c7 58 $g cl0 cl1 cl2 513
cl4 cl6 $16 cl7 $18 cl9 520 521 522 (23 $24
Kp
= -0.00283215
Kinetic energy
-33612.18980
16806.08570
Virial theorem -2.OOOOO109
Orbital
18
2s
3s
4s
58
6s
Energy
-2566.48360
-431.19197
-102.22152
-22.48888
-3.54440
-0.24514
31858427. 5146268.8 1259555.8 356484.38 107661.24 35252.992 12781.750 5117.9186 2224.8521 1024.7099 487.49087 235.47852 114.51747 55.845046 27.529036 13.322819 6.5040319 3.1989292 1.5755613 .75729351 .33924871 .13338963 .07128559 .03425 120
.0000106 -.OOOOO35 .0000729 -.0000242 JO03571 -.0001189 .0016196 -AI005394 .0067781 -AM22699 .0244140 -.0082770 .0726584 -.0255415 .1729574 -.0657285 .3085264 -.1389566 .3537637 -.2156912 .1844005 -.1500551 .0205506 .2887777 .0014831 .6450542 -.0010668 .2660706 .0007210 AI063818 -BOO5305 AI037949 BOO3802 -AI025557 -BOO2535 .0014807 BOO1573 -.0008880 -.0000863 BOO4877 .0000426 -.0002375 .0001456 -.0000261 .0000160 -.0000892 -.OOOOO4O .0000222
.OOOOO17-.OOOOOO8 .OOOOOO3 -.OOOOOO1 .0000115 -.OOOOO56 .OOOOO23-.OOOOOO6 .0000562 -.0000277 .0000115 -.OOOOO30 .0002552 -BOO1257 .0000521 -.0000136 AI010732 -BOO5298 .0002193 -.0000572 .0039278 -JO19358 .0008020 -.0002095 .0121607 -.0060177 JO24915 -.0006500 .0317766 -.0157114 AI065182 -.0017033 AI687135 -.0343902 .0142608 -.0037191 .1133130 -.0569061 .0237467 -.0062193 .0187150 -JO48551 .0849885 -.0449865 -.2081352 .1164100 -.0490696 .0127627 -.6888295 .0470839 A088894 -.1781787 -.2221570 .0186240 .1645304 -.0723740 .9403922 -AI425695 .5150375 -.1372631 .4658516 -.5551963 .3039032 -.0855083 .2296014 .0050384 .0263005 -.7782166 .0126401 .5573459 -.7549019 .2324287 -Al068392 .0269612 .5728370 -.2082785 Al034321 .0045335 .8248465 -.4233011 -.0017170 -.Ow6175 .1697163 -. 1580165 .3559110 .0010430 BOO3993 -Al082327 -.0006391 -BOO2165 HI53755 .4689217 .4043256 BOO1595 .0000504 -.0012443
199 TABLE 77-01. Ir
s5
a 57 58 s9
$10 (11 (12 (13 SlS $15
SIG 517 518 $19 520 $21
4F
( 248, 17p, 15d, 1% 24 5 )
(continued)
Orbit al
2P
3P
4P
Energy
-413.46807
-93.89486
-18.88248
-.0000385 -.0001994 -.0010921 -.0046503 -.0168933 -.0521653 -.1326015 -.2364546 -. 1529209 .3482139 .6120703 .1960977 a063073 .0024088 -.0009366 JO03146 -.OOOO9O6
.0000188 .0000973 .0005339 .0022764 .0083085 .0258555 a667073 .1213203 .0708173 -.2683346 -.5062245 .1776383 .7226920 .3OOOOO4 .0210799 a017393 -.0000706
107661.24 35252.992 12781.750 5117.9186 2224.8521 1024.7099 487.49087 235.47852 114.51747 55.845046 27.529036 13.322819 6.5040319 3.1989292 1.5755613 .75729351 .33924871
.oooO767 .0003986 .0021641 .0091780 .0326229 .0976341 .2331968 .3871649 .3243986 .0848333 JO25740 .0001750 -.0001417 .OOOOO28 .OOOOO59 -.OOOOO14 .OOoOO14
5P -2.33822 -.ooooo73 -.0000372 -.0008728 -JO32114 -.0099434 -.0259103 -.0469381 -.0274224 .1147079 .2142679 -.1152375 -.4600752 -. 1454395 .5093039 .5486758 .1729584
Orbital
3d
4d
5d
4f
Energy
-78.56939
-12.30841
a.57363
-3.52129
521
5117.9186 2224.8521 1024.7099 487.49087 235.47852 114.51747 55.845046 27.529036 13.322819 6.5040319 3.1989292 1.5755613 .75729351 .33924871
522
.13338963
.0002893 XI012256 a064193 .0268019 .0940448 .2475095 .4105959 .3303394 .0898489 .0039430 .0013451 -a004753 .0002386 -.0000995 .0000244
-.0001489 -SW6072 -.0033160 -.0136529 -a496293 -. 1312970 -.2139463 -II637667 .3581754 .5095377 .2387853 .0331709 XI024883 -.0000924 .0001212
.0000442 .0001756 .0009830 xl039929 .0147173 .0387206 a634196 .0104635 -.1317031 -. 1833065 -.0029851 .2936142 .43 14300 .3520536 .1197506
58 59 510 S-11 Cl2 (13 514 fl5 516 517 518 519 520
514
a009791 .0037692 .0210228 .0717219
(15
.1941077
Sll $12 513
!hG 517 518 519
520
.3328329 .3536751 .2459750 IN78782 .0232349
200 TABLE 78-01.
Pt
3F
( 248, 17p, 15d, 1% 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
78 78
Nuclear charge No. of electrons
S 24 6 0
P 17 4 0
D 15 2 8
F 10 1 0
Coupling coefficients
KF
= -0.05OOOOOO
K,dd = -0.00663265
Total energy
Potential energy
-17330.94028
(1 c2 c3 c4 c5 cc c7 ca cg cl0 cl1 cl2 cl3 cl4 cl5 $16 cl7 518 cl9 520 521 522 (223 (24
JP
= 0.00229592
Kinetic energy
-34661.86410
17330.92380
Virial theorem -2.OOOOOO95
Orbital
1s
2s
3s
4s
5s
6s
Energy
-2636.26937
-444.17424
-105.79454
-23.49812
-3.75631
-0.25102
33750040. 5490891.5 1324874.8 372353.38 112314.12 36752.499 13312.029 5326.8344 2315.6545 1066.8839 507.95451 245.61800 119.58768 58.388911 28.805170 13.963734 6.8268952 3.3625873 1.6570511 .79778073 .36108140 .14371210 .07417393 .03482341
.0000101 .0000698 .00034Q6 .0015879 BO664-49 .0239736 .0715240 .1706Q67 .3059174 .3544431 .1887113 .0221808 .0014310 -.0010186 BOO6937 -.0005 156 BOO3707 -BOO2474 .0001539 -.0000851 .0000421 -.0000242 .0000140 -.OOOOO35
-.0000034 -.0000232 -.0001165 -.0005292 -.0022266 -.0081308 -.0251401 -.0647QQl -.I373394 -.2147378 -.1544458 .2761411 6452698 .2772954 .0073661 .0041419 -HI28266 .0016691 -.0010095 .00055Q6 -BOO2735 .0001576 -.OOOOQ13 .0000230
.OOOOO16-.OOOOOO8 .OOOOOO3 -.OOOOOO1 .0000110 -.OOOOO54 .OOOOO23-.OOOOOO6 .0000551 -.0000273 .0000114 -.OOOOO30 BOO2507 -.0001240 .0000520 -.0000135 .0010543 -BOO5224 XI002188 -.0000568 AI038639 -.0019112 .0008013 -.0002082 .OllQ866 -.0059529 AI024942 -BOO6475 .0313642 -.0155626 AI065343 -.0016QQO .0679841 -.0341460 .0143286 -.0037181 .1128330 -.0568586 .0240148 -.0062580 .0875375 -AM64555 .0195561 -.00504QQ -.I983978 .1113789 -XI474847 .0122870 -.6841234 .4068702 -.17Q4812 .0471972 -.24Q4864 .1844236 -.0823088 .0211569 .9310169 -.02Q4770 .51453Q6 -.1365372 .4854005 -.5959QO3 .3323786 -.0929981 .0061527 .0210100 -.7866765 .2315291 .0135643 .5761136 -.7833757 .24OQ869 -SKI74877 .0270868 .5904381 -.2175981 .0038215 .0055341 .8215126 -.4170257 -.0019178 -.0010664 .1686921 -.1558086 .OOlOQ65 .0006493 -XI064492 .3356630 -BOO6359 -.0003505 AI042683 .5044046 .0001601 .0000853 -.OOOQQQ6 .3874798
201 TABLE 78-01. Pt
s5 26
57 58 59
510 511 $12 513 514 515
(8 $9 $10 511 $12 513 $14 $15
520 521 522
3F
(continued)
( 24s, 17p, 15d, 1Of; 24 5 )
Orbital
2P
3P
4P
5P
Energy
-426.17411
-97.31220
-19.80303
-2.50784
-.0000375 -.0001948 -.0010691 -.0045565 -.0165690 -.0512318 -. 1306972 -.2352375 -. 1592936 .3361333 .6159573 .2045863 JO68296 .0026105 -.0010721 MI03688 -.OOOlOBO
.0000184 .0000955 JO05248 JO22408 .0081826 .0255080 .0660135 .1212674 .0748963 -.2607429 -.5130372 .1599486 .7275173 .3072464 .0213768 .0019294 -.0000880
-.OOOOO72 -.0000371 -.0002058 -XI008722 -.0032110 -JO99586 -.0260327 -.0476372 -.0294931 .1133658 .2209394 -.1083512 -.4731557 -. 1519805 .5229219 .5427891 .1700893
112314.12 36752.499 13312.029 5326.8344 2315.6545 1066.8839 507.95451 245.61800 119.58768 58.388911 28.805170 13.963734 6.8268952 3.3625873 1.6570511 .79778073 36108140
.0000746 .0003887 .0021143 JO89787 .0319443 XI957849 .2296454 .3848014 .3285525 .0889674 .0027824 XI002760 -SKI02134 .0000479 -.0000186 .OOOOO97 -.OOOOO14
Orbital
3d
4d
5d
4f
Energy
-81.69809
-13.05818
-0.61565
-4.00155
5326.8344 2315.6545 1066.8839 507.95451 245.61800 119.58768 58.388911 28.805170 13.963734 6.8268952 3.3625873 1.6570511 .79778073 .36108140 .14371210
.0002823 .0011958 .0062672 .0261812 .092 1495 .2439169 .4089480 .3343899 .0929470 .0042550 JO13462 -JO04892 .0002420 -.0001052
-.0001462 -.0005971 -.0032587 -.0134356 -.0489543 -. 1303930 -.2150307 -.0698316 .3541142 .5136697 .2401103 .0325746 XI025644 -.0000214 .0001569
.0000448 .0001782 .0009973 JO40550 .0149874 .0396960 .0658323 .0126316 -.1352990 -.1921851 -.0003224 .3086745 .4310803 .3391514 .1148414
.oooo249
$11 512 513 Cl4 $15 $16 517 (18 519 (20
.0009738 JO37547 .0209550 .0719498 *1954061 .3358746 .3563140 .2420668 xl913920 .0199433
202 TABLE 78-02.
Pt
Nuclear charge No. of electrons
3D
( 24s, 17p, 15d, 1% 24 $ ) Symmetry Number of Number of Open-shell
78 78
species basis functions closed shells occupation
S 24 5 1
P 17 4 0
D 15 2 9
F 10 1 0
Coupling coefficients K;,” &hi
= -l.oooooooO = -0.02222222 K”” = -0.02222222 2
Kp
Total energy
= 0.00070547
Potential energy
-17331.05922
1s
2s
Energy
-2636.11099
-444.01270
= 0.00070547
Kinetic energy
-34662.09620
Orbital cl 27486720. g.2 4726695.3 c3 1199185.5 c4 343252.16 c5 103956.06
K$f
17331.03700
3s
4s
- -105.63340 -23.33622
.0000129 -.OOOOO43 .0000809 -SW00269 .0003864 -.0001287 XI017438 -.0005812 .0073166 -.0024527 .0265352 -.0090152 .0790756 -.0279229 .1866411 -.0717276 .3236622 -.1493100 .3474595 -.2211790 .1599298 -. 1220894 .3557905 .0131648 .6342539 .0016484 .2109981 -.0012031 II007888 XI032775 .0018200 -.0005593 .0003977 -.0011065 -.0002664 .0005052 .0001671 -.0002712 -.0000938 .0001499 .0000464 -.0000699 .0000459 -.oooo309 .OCUlO199 -.OOoO295 -.OOOOO36 .OOoOO54
Virial theorem -2.OOOOO128
5s
6s
-3.60507
-0.22273
-.OOOOOO1 .OOOOO20-.OOOOOlO .OOOOOO4 .0000127 -.OOOOO63 .OOOOO26-.OOOOOO6 .oooo609 -.0000301 .0000126 -.OOOo30 .0002755 -.0001362 .0000568 -.0000134 .0011613 -.0005751 JO02395 -.0000566 .0042860 -.0021209 .0008847 -JO02094 JO27536 -.0006508 .0133197 -JO66116 .0347960 -.0172871 JO72247 -.0017106 .0155335 -XI036698 .0741991 -.0372586 Xi250420 -JO59444 .1174629 -.0594464 .0152934 -XI035810 .0694789 -.0369509 -.2656116 .0148670 .1490582 -.0630456 -.7149091 .0461352 .4346497 -.1924627 -.0676518 .0034136 .0475877 -.0167823 .5679360 -. 1372567 .9756213 -.1366495 .1951478 -.0511085 .3648202 -.3379968 .2450174 .0052041 .0943549 -9055616 .1669743 .0053152 .4365X29 -.6070348 -JO23641 .0148072 .7285462 -.2457365 XI009473 .0026443 .7124597 -.3415760 -XI004559 .0002956 .1319529 -.1015921 .2143363 .0002810 -.0002583 -X046914 -.0001797 .0001956 .0037154 .4888274 .4776769 .00003 19 -.0000493 -.0008737
203 TABLE 78-02.
56 SC $7 $8
srt 510 511 512 513 514 515 ZIG 517 518 (19 520 $21
Pt
2P
3P
4P
5P
-426.01324
-97.15159
-19.64239
-2.37138
-.0000430 -BOO2254 -JO12421 -.0053211 -.0192848 -.0588512 -. 1456947 -.2440487 -.1145384 .4174154 .5822353 .1506006 a049243 .0006037 -.0000216 -.0000943 .0000159
.0000211 .0001103 .0006110 .0026130 AI095469 .0292943 .0739117 .1256851 a480644 -.3260029 -.4752343 .2927103 .7146719 .2329317 .0128166 .0010846 .0001282
103956.06 33904.307 12226.429 4872.3277 2109.9995 970.04513 460.89940 222.53187 108.21970 52.784406 26.060447 12.601296 6.1507012 3.0204506 1.4882395 .71721143 .33015235
(12 513 514 (15 SlG Cl7 cl8 (19 520
-.OOOOO82 -.0000425 -.0002379 -.0010096 -.0037203 -.0113550 -.0289611 -AI489876 -.0184802 .1409085 .2010575 -. 1770204 -.4764734 -a445131 .5682944 .4818781 .1433025
3d
4d
5d
4f
Energy
-81.53786
-12.89891
-0.47481
-3.84187
mO3437 .0014703 MI76367 .0314987 .1076200 .2713744 .4192547 .2996337 XI696344 XI023433 BOO9742 -.cm3403 .0001564 -.0000716 .0000127
-.0001781 -BOO7344 -.003Q761 -.0161869 -.0573909 -. 1450430 -.2165672 -.0183708 .4oa4066 .4940298 .1941163 .0213084 AI021737 .0001034 .0002020
.0000525 .0002130 .0011713 .0047325 .0169527 XI427211
.12344985
(11
.0000855 BOO4492 AI024573 .0104647 .0370931 .1093127 .2536617 .3964025 .2982649 AI643704 .0018257 -BOO3362 .0002009 -.0002030 BOO1246 -.0000537 .0000155
Orbital
522
510
(continued)
Energy
(21
59
( 24s, 17p, 15d, lof;- 24 c )
Orbital
4872.3277 2109.9995 970.04513 460.89940 222.53187 108.21970 52.784406 26.060447 12.601296 6.1507012 3.0204506 1.4882395 .71721143 .33015235
$8
3D
(11 $12 513 514
-.0050542 -. 1495875 -. 1746626 a435595 .3300662 .3943820 .3314531 .1318648
Cl5 $16 517 518 $19 $20
.0012355 .OCM7498 .0255934 .0843248 .2170031 .3499811 3481808 .2184922 .0743334 .0155623
204 TABLE W-01.
Au
Nuclear charge No. of electrons
2D
( 248, 17p, 15d, 1% 24 $ ) Symmetry Number of Number of Open-shell
79 79
species basis functions closed shells occupation
s 24 6 0
P 17 4 0
D 15 2 9
F 10 1 0
Coupling coefficients
Kp
= -0.02222222
Kti
Total energy
Potential energy
$7
58
(I() cl1 cl2 cl3 cl4 (15
<1e g17 cl8 cl0 520 521 522 (23 $24
Kp
= 0.00070547
Kinetic energy
Virial theorem
17865.22200
-1.99999890
-35730.42430
-17865.20228
Cl c2 Q c4 cS $6
= 0.00070547
Orbital
1s
28
3s
4s
5s
68
Energy
-2707.00132
-457.35542
-109.43321
-24.52671
-3.96918
-6.25634
34912505. 5645256.4 1368776.2 386416.93 116687.79 38199.464 13834.358 5532.9000 2404.4470 1107.9360 527.89260 255.51640 124.54940 60.884838 30.061029 14.596070 7.1463405 3.5385271 1.7584826 .83954045 .36717242 .15035054 -07508367 .03461266
9000101 9000696 9003449 .0015624 .0065384 .0235940 .0705138 .1687792 .3037838 .3549498 .1923231 .0236390 9013806 -9009703 9006654 -9004994 .0003606 -9002390 6001460 -9000793 6000389 -9000220 .0000122 -9000031
-.OOOOO34 -.OOOO232 -9001149 -9005210 -.0021921 -6080054 -.0247846 -9640165 -. 1360241 -.2139324 -. 1580058 .2653588 6450901 .2870453 9083506 9044188 -9030504 .0018133 -.0010808 6005896 -BOO2864 9001618 -6000897 9900229
.OOOOO16-.OOOOOO8 .OOOOOO3 -.OoOOOOl 9000110 -.OOOOO55 6000023 -.OOOOOO6 9000545 -9000271 9000115 -9090030 9002472 -9001227 9000520 -9000134 .0010395 -BOO5169 6002189 -9000564 9038095 -9018910 9008016 -.0002069 .0118336 -9058981 9024985 -.ooo6441 .0310218 -.0154469 9065574 -9016934 9674064 -.0339765 .0144148 -.0037146 .1124514 -.0568585 .0242808 -9062849 .0896283 -.0477057 .0203078 -XI052070 -. 1902253 .1072204 -9462053 .0118655 -.6798253 .4051857 -. 1807463 .0472266 -.2726221 .2014834 -6911468 .0232966 .9220906 -.0185369 .5148315 -.1356873 .5024047 -.6304884 .3571869 -9994172 9073485 .0141806 -.7929331 .2327717 .0142171 .5917491 -.8079528 .2467801 -9078081 .0302973 .6040375 -.2232583 .0039323 6051378 .8263194 -.4171313 -.0019640 -9008735 .1616163 -. 1475859 .3366752 9011023 9005466 -6073366 9043340 .5321542 -9006120 -9002806 9000693 -9010245 .3569722 9001567
205 TABLE 79-01. Au
2D
( 24s, 17p, 15d, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-439.07836
-100.79447
-20.74227
-2.67902
.0000181 .0000941 .0005171 .0022125 .0080865 .0252466 .0654787 .1213004 .0783150 -.2543446 -.5191263 .1453601 .7305862 .3128796 .0231471 .0015970 .0000226
-.OOOOO72 -.m370 -JO02057 -HI08729 -.0032181 -a099914 -.0261871 -.0483059 -.0313364 .1123940 .2269719 -. 1023472 -.4858058 -.1555585 .5325355 .5467122 .1599093
SG SG
116687.79 38199.464 57 13834.358 ss 5532.9000 SQ 2404.4470 510 1107.9360 (11 527.89260 512 255.51640 513 124.54940 514 60.884838 515 30.061029 516 14.596070 $17 7.1463405 ‘i-18 3.5385271 519 1.7584826 s20 .83954045 521 .36717242
.OoOo730 .0003803 .0020713 .0088104 .0313915 IN42623 .2266538 .3826689 .3319523 .0925889 .0029871 XI003628 -.0002765 .0000874 -.0000393 .0000190 -.OOOOO37
-.0000368 -.0001909 -.0010493 -JO44781 -.0163088 -.0504762 -.1291272 -.2341817 -.1645713 .3257660 .6189413 .2119907 .0073299 .0027631 -.0011613 JO03948 -.0001157
Orbital
3d
4d
5d
4f
Energy
-84.89037
-13.82563
-0.66041
-4.49901
821
5532.9000 2404.4470 1107.9360 527.89260 255.51640 124.54940 60.884838 30.061029 14.596070 7.1463405 3.5385271 1.7584826 .83954045 .36717242
$22
.15035054
.0002764 XI011723 a061464 .0256801 a905993 .2409162 .40?4842 .3376800 Xl955799 .0045236 .0013383 -.0004889 a002299 -.0001057 .0000242
-.0001440 -a005903 -a032149 -.0132771 -.0484357 -. 1297754 -.2X0324 -.0750190 .3513700 .5163584 .2403350 .0333010 II022256 .0003149 .0001456
.0000455 .0001810 .0010142 .0041217 .0152765 a406597 XI681710 .0144896 -.1387913 -.2009673 a036695 .3207528 .4401310 .3268284 .1020327
(8 SQ
Cl0 211 512 513 $14 516
$16 217 518 SlQ S-20
511 512 Cl3 s-14 515 SlG 517 518 (19 $20
.0009710 a037597 .0209323 .0723584 .1967820 .3391841 .3576290 .2374286 .0867326 .0169099
206 TABLE 79-02.
Au
2S
Nuclear charge No. of electrons
( 24s, 17p, 15d, 1% 24 < ) Symmetry Number of Number of Open-shell
79 79
species basis functions closed shells occupation
S 24 5 1
P 17 4 0
D 15 3 0
F 10 1 0
Coupling coefficients
K”” = -l.oooooooO 0
Total energy
Potential energy
-17865.38979
Kinetic energy
Vi&d theorem
17865.36890
-2.00900117
-35730.75870
Orbit al
1s
2s
3s
4s
58
6s
Energy
-2706.83164
-457.18228
-109.26053
-24.35328
-3.80838
-0.22053
{I 31541726. c2 5161355.4 c3 1272066.0 c4 361419.43 qE, 109395.67 cc 35688.980
.0000114 9000769 .0003751 9016912 II070888 .0257186 .0768279 .1821878 .3190518 .3499689 .1677151 .0152979 .0016061 -.0011802 9007854 -9005614 9004041 -6002804 9001716 -9000840 9000388 -9000220 6000120 -6000029
-9000038 6000018 -6000256 .0000121 -6001250 6000592 -.0005640 6002677 -6023776 6011273 -6087386 6041599 -.0271088 .0129481 -6698120 .0338947 -.1461597 .0726646 -.2199203 .1166412 -.1317312 .0750911 .3347259 -.2478776 .6392301 -.7106611 .2279788 -.1177223 9677857 9038082 .3971789 6025153 -9016105 6054470 6008732 9073195 -6036054 -6004911 9002390 .0014121 -9001066 -.0006558 .OOOO6O2 9003587 -9000327 -6001939 9000078 6000463
-.OOO9OO9 .0006004 -.OOOOOO1 -.OoOOO60 .OOOOO25-.OOOOOO6 -.OoOO294 6000124 -9000028 -6001328 9000560 -9000128 -6005604 6002359 -6000539 -6020655 9008708 -9001991 -6064514 6027162 -6006205 -.0168924 .0071335 -6016324 -.0366278 .0154405 -9035257 .0251674 -6057737 -.0591626 -.0401160 .0168627 -9038213 .1397500 -.0598216 .0136309 .4312363 -.1925977 .0446184 .0872362 -.0362181 6078211 -.1199339 .5662328 -. 1322862 -.4071453 .2350200 -.0590222 .2364491 6918815 -9030406 .4601699 -6640297 .1767857 .0189691 .6963061 -.2263235 .7697424 -.3396054 6028841 9004122 .1389185 -.1179015 .2307577 -9002567 -XI95262 JO01677 .0055964 .5742519 -6009469 -6010708 .3808690
207
TABLE 79-02. Au
59 $10 511 512 213 514 215
$16 217 $18 $19 520 521 522
( 248, 17p, 15d, 1% 24 < )
(continued)
Orbit al
2P
3P
4P
5P
Energy
-438.90593
-100.62235
-20.57019
-2.53391
SC, 109395.67 SC 35688.980 57 12870.461 (8 5128.4572 s9 2221.5262 510 1021.5196 (11 485.59180 512 234.59529 513 114.16238 514 55.721817 (15 27.581367 SlG 13.377377 517 6.5038474 (18 3.2126511 519 1.6447988 520 .78179367 521 .33673089
58
2s
.0000818 .0004300 .0023541 .0100388 .0356575 .1056399 .2473422 .3938452 .3065330 .0702713 XI019582 -BOO1844 .0001037 -.0001506 .0000956 -.0000360 .0000101
-.0000412 -.0002161 -.0011918 -.0051127 -.0185553 -.0569002 -.1419711 -.2427439 -.1269312 .3972631 .5912556 .1647326 Xl050834 .0011739 -.0003601 .0000334 -.0000206
.0001064 .0005880 .0025245 a092139 .0284702 .0722147 .1257796 .0553922 -.3108666 -.4904698 .2634059 .7269130 .2405142 .0165620 BOO8058 .0002951
-.ooooo80 -.0000416 -JO02319 -a036374 -.0111955 -.0286636 -XI497693 -.0215966 .1361103 .2120310 -. 1860580 -.4888329 -.0704018 .5466085 .5291502 .1379963
Orbital
3d
4d
5d
4f
Energy
-84.71866
-13.65508
-0.52068
-4.32796
5128.4572 2221.5262 1021.5196 485.59180 234.59529 114.16238 55.721817 27.581367 13.377377 6.5038474 3.2126511 1.6447988 .78179367 .33673089 .13315983
BOO3262 .0014009 JO72718 .0301737 .1037329 .2652288 .4170774 .3071414 .0753650 JO24846 .0011941 -.0004682 .0002093 -.0000793 .0000224
-.0001697 -BOO7075 -.0038040 -.0156420 -.0556219 -.1430439 -.2177377 -.0317578 .4009364 .5039169 .1944896 .0238970 .0017148 -.0000380 .0000226
.0000514 .0002111 .0011513 .0047018
$11 512
.0433273 .0658348 -BOO7730 -. 1523857 -.1840425 .0391308 .3176336 .4352395 .3229450 .1112365
S-13 S-14 Cl5 SlG 517 (18 $19
s20
.0011923 .0046140 .0249748 .0832170 .2147587 .3524066 .3536244 .2104155 .0721476 .0161891
208 TABLE 80-01.
Hg
Nuclear charge No. of electrons
‘S
Potential energy
-18408.98141
cl0 cl1 (12 513
cl4 (15
clG cl7
cl8 (19
c20 521 522 (23 $24
Symmetry Number of Number of Open-shell
80 80
Total energy
cl c2 c3 c4 cc gc, g7 5s
( 24s, 17p, 15d, lof; 24 5 )
-36817.94440
Orbital
IS
Energy
-2778.67908
33723176. 5516822.4 1355483.5 383787.47 115889.46 37855.841 13685.687 5472.5852 2377.9943 1094.6624 520.42181 251.24947 122.12994 59.531589 29.506942 14.412245 6.9610937 3.4002906 1.6986682 .80853674 .36385964 .14602676 96935530 .03689019
9000108 9000732 9003584 9016247 .0068108 .0246473 .0735x@ .1747180 .3106038 .3534234 .1810081 .0192378 .0015167 -9011182 .0007617 -9005455 .0003816 -9002590 9001618 -9000869 6000429 -9000236 .0000142 -9900047
2s -470.73497
-9000036 -.0000244 -9001195 -9005421 -9022855 -JO83738 -.0259091 -9666286 -. 1406417 -.2172470 -. 1466960 .3012656 6459370 .2546582 6048479 9035799 -9023059 .0013331 -6007939 9004258 -9002069 .0001136 -9000685 .0000224
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 15 3 0
F 10 1 0
Kinetic energy
Virial theorem
18408.96300
-2.00900100
38
4s
58
6s
-113.13649
-25.57314
-4.18171
-0.26089
.OOOOO17-.OOOoOO9 .OOOOOO4 -.OOOOOO1 9000116 -.OOOOO58 9000025 -.OOOOoO6 9000567 -9000283 .0000121 -.OOOOO31 9002576 -.0001283 9000549 -9000140 9002316 -9000591 9010852 -9005414 9039915 -.0019888 9008519 -9002178 .0123891 -9061956 JO26499 -9006768 .0323693 -.0161848 9069452 -6017766 9698850 -.0353473 .0151343 -9038642 .1148949 -.0584173 .0252526 -9064739 .0835036 -9446338 .0190675 -9048442 -.2197683 .1242077 -.0538793 .0137340 -.7024230 .4248807 -. 1927016 .0498803 -. 1892128 .1410988 -a620579 .0155582 .5544768 -.1451792 .9505564 -.0838731 .3001596 -.0833182 4425628 -.5078241 2655244 .0103330 .0810031 -9065013 .2192842 9076888 .5091613 -.7195419 .0101088 .7507071 -.2831180 -9041341 9018932 .0080120 .7490124 -.3878924 -9009486 -.0022171 .1208347 -. 1203078 .4275422 9005115 .0011921 -.0056702 .0035501 4466268 -.0003077 -.0006880 .3486135 9001004 9002214 -9010974
209 TABLE 80-01. Hg
s5 SG 57 58 SQ $10 511 512 513 $14 s-15 SlG 517 $18 $19 520 521
$8 SQ 510 $11 S-12 513 514 515 516 517 518 $19 520 521 522
‘S
( 24s, 17p, 15d, 1% 24 5 )
(continued)
Orbit al
2P
3P
4P
Energy
-452.18033
-104.34071
-21.69868
115889.46 37855.841 13685.687 5472.5852 2377.9943 1094.6624 520.42181 25 1.24947 122.12994 59.531589 29.506942 14.412245 6.9610937 3.4002906 1.6986682 .80853674 .36385964
.0000774 .0004051 .0022078 XI093681 .0332987 .0995916 .2371564 .3899367 .3197783 .0798256 .0022145 .0000673 -.0000645 -.0000418 .0000355 -.0000129 .OOOOO46
-.0000390 -.0002040 -.0011195 -.0047770 -.0173363 -.0536005 -.1358086 -.2402382 -.1455135 .3674810 &I27349 .1851520 .0070333 .0012266 -.0004616 .0000889 -.0000355
Orbital
3a
Energy
-88.14537
-14.60942
.0002995 XI012835 .0066698 .0280040 .0976389 .2558639 .4143824 .3182690 .0838762 .0035111 .0010936 -.0004386 .0002148 -.0000874 .0000241
-JO01559 -JO06572 -JO34955 -.0146537 -.0525244 -.1392974 -.2185531 -.0519440 .3846672 .5207106 .2034088 .0234163 .0012118 .005Q381 -.0000065
5472.5852 2377.9943 1094.6624 520.42181 251.24947 122.12994 59.531589 29.506942 14.412245 6.9610937 3.4002906 1.6986682 .80853674 .36385964 .14602676
4d
.0000193 .0001010 .0005538 JO23720 .0086312 .0269550 XI692131 .1252148 .0664842 -.2879159 -.5089038 .2160738 .7441806 .2606124 .0148276 .0014521 .0000542
5P -2.85058 -.OOOOO78 -.0000403 -JO02229 -JO09482 -SKI34767 -.0108099 -.0280258 -.0505438 -.0266868 .1288653 .2254132 -.1434211 -.5127139 -.0822077 .5850904 .5062469 .1240752
5a
4f
-0.71394
-5.01222
.0000500 JO02074 .0011205 .OO46623 .0168822 .O446809 .0700767 XI063271 -.1561188 -. 2040408 II437387 .3566481 .4367079 .2917948 .0800125
511 $12 513 514 515 $lG s-17 518 519 520
.0010919 .0043595 .0235843 .0809659 .2087415 .3517263 .3638754 .2126773 .0682986 .0121622
WELL-TEMPERED
GAUSSIAN
BOOTHAAN-HAIZL’REE-F’OC FOR LITHIUM
ATOMIC WAVEFUNCTIONS
and M. KLOBUKOWSKI
of Chemistry,
Edmonton,
OF
THROUGH Ml3RCURY
S. HUZINAGA Department
BASIS SET EXPANSIONS
University
of Alberta,
T6G 2G2 (Canada)
Alberta
CONTENTS
ABSTRACT
. . . . . . . . . . .
INTRODUCTION
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
COMPUTATIONAL EXPLANATION
DETAILS
OF TABLES
ACKNOWLEDGMENTS REFERENCES TABLE 1. Atomic TABLES
3-80
0166-1280/88/$73.50
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 ..............................
. . . ..............................
6 7
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 total energies
............................
......................................
0 1988 Elsevier Science Publishers B.V.
10 14
ABSTRACT Roothaan-Hartree-Fock mised well-tempered mercury
atomic orbitals were expanded
Gaussian-type
functions
in terms of the opti-
for atoms from lithium
(2 = 3) to
(2 = 80).
INTRODUCTION Recent advances
in both theoretical
formulations
created demand for accurate Gaussian-type tions on the electronic tal&s.
Selection
discussed cently
molecular
in several recent reviews 4-5.
reported
for both the first-row
However, systematically heavier elements
expansions
Often some problems
countered
if the parameters
optimiP;ation ponential
problems
parameters
Gaussian-type
of exponents
even-tempered are expanded
formula
molecular
are en-
Secondly,
on the individual
exponential
the atomic
are necessarily formula problems
the ex-
of atomic orbitals in terms of primitive parameters
are made
orbitals
(WT)
of Ruedenberg’s
in different symmetries
functions
e-sr2,
even though
used in all symmetries. (formula constraint) and for arriving
of the total energy.
allows for avoid-
easily at a solution
The sharing of exponential
between all atomic orbitals constitutes
of a she& which has been successfully ll.
param-
procedures
s. The WT formula is a generalisation lo.
linear dependency
integrals
are lacking for
via a formula which defines the well-tempered
the problem of minimisation concept
and ions.
atom basis sets s).
of optimisation
Firstly, the individual
functions
tions (shell constraint)
basis sets were re’ atoms
a large number of exponential
during execution
was
are allowed to vary freely ‘. In order to alleviate
The use of the well-tempered ing potential
contain
calculations
accuracy
being the rare-earth
in terms of the same set of exponential
not all exponential
Gaussian
G and the second-row
we had chosen to impose restrictions
interdependent
progression
required by experimen-
for molecular
High-quality
hardware rw3
in order to perform calcula-
with accuracy
functions
and on representation
functions.
functionally
and computer
prepared basis sets of comparable
(the only exception
Such high-quality eters.
structure
of the Gaussian-type
functions
utilised
generalization
in algorithms
to
funcof the
to evaluate
COMPUTATIONAL
The tabulated (SCF) solutions,
DETAILS
wavefunctions
are the single-configuration
\Ir, of the Schriidiuger
self-consistent-field
equation:
h?=E!P with the nonrelativistic
Hamiltonian
(1)
(in atomic units):
fi=~(-;*i-E,+~$ t (where n = number of electrons, tance of the i-th electron electrons).
A = Laplacian,
from the nucleus,
The wavefunctions
orbital-angular-momentum
(2)
i
i=l
2 = atomic number,
rig = distance
are eigenfunctions
between
r; = dis-
i-th and j-th
of the square of both the total
and the total spin-angular-momentum
operators,
i2
and g2, respectively. The SCF atomic orbitals were determined Bagus orbitals,
l2 as modified
where the symmetry the subspecies index.
by Huoinaga
$A,, , are expanded
l3 for Gaussian-type
of Roothaan
functions.
and
The atomic
in terms of basis functions:
species is represented
by /.J, i labels the orbit&
With the basis functions
(where YAP is a normalized
using the method
by X, ( X = 0, 1,2,. . . , for s,p, d, . . . , )
within the symmetry,
and p is the running
#+A,, taken as
spherical
harmonic
function),
the expansion
of the
atomic orbitals takes the form:
Thus, the radial expansion
is independent
with the same set of X and p are represented dependence.
of p: radial distributions by orbit&
of all electrons
which have the same radial
The radial basis functions are the normalised Gaussian-type functions: Rx,>(r) = +A*,
N(nA,,&)
(6)
= (2n)-1/42nxa+'[(2nx~, - 1)!!]-"21~~,~~"+l"*,
(1 4
(7)
2 1/4 22"xt,+y;I'+1'2
=-
7r
(8)
(2nxp - l)!! *
Keeping in mind prospective
use of the atomic wavefunctions in molecular
calculations ‘*, we restricted the values of nx,, to be n+ = X + 1; thus only Is, .!$I, 9d,
and
4f radial
type orbit&,
functions are used in the present expansions for s-, p-, d-, and
f-
respectively.
In 1972, Ruedenberg,
Raffenetti, and Bardo introduced the even-tempered
(ET) basis sets as a convenient and effective choice whenever large number of basis functions are needed for atomic and molecular calculations “‘.
The exponential
parameters of the ET basis sets form a geometric progression, SAP=
mp;,
p = 1,2,...,lvA.
(9)
Thus, for each symmetry, there are only two parameters to be optimiaed, ax and /3x, regardless of the length of the expansion, Nx.
Bardo and Ruedenberg also
tried imposing the restriction that ax = CYand ,6x = p, which leads to only two independent variables per atom 15. For the present compilation we modified the ET formula as either:
or:
(11) with only four independent parameters to be optimized for each atom.
We used
the term well-tempered
(WT) formula a for these generalized ET formulas.
resulting well-tempered
expansions of the atomic orbit&
The
are characterised by the
WT distribution of exponents generated by either Eq. (10) or Eq. (11) and by sharing the corresponding exponential functions e- crr2 between all orbitals, regardless
5 of their symmetries (WTFS)
X. Such basis sets are called well-tempered-formula-and-shell
constrained
basis sets.
The well-tempered
sequence of exponents
point for further optimisation
of individual
sions obtained
the individual
values,
by optimising
while discarding
set of exponential (WTS) constrained in significant
In the atomic puter program
basis sets. Retaining
calculations
of the WTFS
but still keeping the same
the shell structure of the basis sets results of molecular
we used a standard coupling
lG .
integrals
Roothaan-Hartree-Fock
coefficients
required
com-
for the calculations
Is were taken from the tabulation
configurations
starting
are called well-tempered-shell
savings in the evaluation
I’ . The vector
on the open-shell
dependence
e--5rr2 for all orbit&,
computational
a very convenient parameters
c,, in the neighborhood
the well-tempered
functions
constitutes
exponential
by MaUi and
Olive lQ. The well-tempered distribution
parameters
of cr, were optimised
the WTS bases were optimized method
of the WTFS bases which generated
via the univariate
using either the univariate
20. During the optimization
manifested
or in two
the initial
The individual method
5,“s of
or the Powell
care was taken to prevent the exponent
in either large values of the smallest
energies)
method.
cI,‘s (and inferior valence
too close to one another
drift orbital
(and causing
linear
dependency). The accuracy
of the present basis sets may be judged from data in Table 1,
where for each prepared basis set the corresponding for both WTFSFock values where 9.24-28
and WTS-constrained
21-23.
Preliminary
For use in molecular tracted.
The general contraction
bases and compared
results
calculations
of the present
scheme of Raffenetti
may be used with the present primitive tractions
containing
contraction)
31-32.
functions.
deterioration
which may be used together
should be conand Taylor 3o In our own work
neon, we used segmented
con-
of the total energy upon
Furth ermore, we also studied the structure
basis sets for hydrogen sets 33.
(with negligible
through
else-
2Q may be readily employed.
scheme of Ah&f
Gaussian-type
atoms from lithium
with shell structure
with the Hartree-
work were reported
the WTS basis sets usually
Also, the novel atomic natural orbital contraction on systems
atomic total energies are given
of large contracted
with the accurate
WTS basis
EXPLANATION
The results
OF TABLES
are presented
in the order of increasing
easy reference the table numbers results
contain
atomic
numbers
the atomic numbers.
for neon are given in Table 10-01.
and for
For example,
Often more than one expansion
the was
prepared for a given atom: in such cases the table running index, which follows the atomic number, was changed accordingly. palladium
presented
For example,
there are two basis sets for
in Tables 4f5-01 and 46-02.
Layout of the tables closely follows that of the recent compilation
of the Slater-
type basis sets la: In the table heading,
the atomic
state for which the calculations
symbol
is followed
by the LS symbol
were done together with shorthand
notation
basis set. From the printed number of closed shells and the open-shell numbers the electronic
configuration
of the for the
occupation
may be derived: for Pd 3D from Table 46-02
it is: . ..4s25s1 The values of the vector coupling
. ..4pG . ..3d’“4d9. coefficients
of Malli and Olive are printed next
together with their usual labels lg . All the energy values are in the Hartree atomic units.
The virial ratio, calculated
as potential
energy/kinetic
Next, the orbital energies are followed by the expansion
energy, is also given.
coefficients
for each atomic
orbital. As only Is, 2p, 3d, and 4f radial functions orbitals in s, p, d, and f symmetries,
respectively,
were used in expanding the radial function
atomic
labels are not
printed. All the values of the exponential the atomic orbit&
parameters
of the s symmetry.
qp are numbered
For other symmetries,
values of these $r which are used in that symmetry; refers to the exponents
in the original
index.
with
the exponential
parameters
still
with the s symmetry.
are presented across a page (see the
second part of Table 46-02), the second symmetry coefficients,
however, the numbering
pool of &, displayed
Finally, if the atomic orbitals for two symmetries
and printed with we print only the
block contains only the expansion
identified
only by the appropriate
ACKNOWLEDGMENTS All the calculations were performed using the FPS164 and the Amdahl 5860 processors hosted at the Department of Computing Services at the University of Alberta. We are grateful for the generous allotment of computer time which made the present work possible. This research was supported in part by a grant from Natural Science and Engineering Research Council of Canada.
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Molecular
Reidel, Dordrecht, 1983.
Phygics,
and Computational
2 C. E\ Dykstra (ed.), Ad uanced Theories Electionic
Structure
oj Molecules,
Approaches
to the
Reidel, Dordrecht, 1984.
3 Proceedings of Symposium on Computational Quantum Chemistry and Parallel Processing, in: Theoret. Chim. Acta, vol. 71, Numbers 2-3 (1987). 4 S. Huzinaga, Comput. Phys. Reports,
2 , 279 (1985).
5 E. R. Davidson and D. Feller, Chem. Rev., G K. Faegri and J. Ah&f,
J. Comput. Chem.,
’ H. Partridge, J. Chem. Phys.,
7 , 396 (1986).
87 , 6643 (1987).
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86 , 681 (1986).
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72 , 3727, (1980).
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J. Chem.,
63 , 1812
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Structure,
(Proceedings of the 1972 Boulder Seminar Research Conference
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Resour.
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1980;
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Resour.
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Comput.
1980; Chem.
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1,
1980;
d) J. A. Pople, J. S. Binkley, R. A. Whiteside, R. Krishnan, R. Seeger, D. J. Defiees,
H. B. Schlegel, S. Topiol, and L. R. Kahn, Gaussian 80, QCPE
13 , 406 (1981). l2 C. C. J. Roothaan and P. S. Bagus, p. Physics,
47, in: Methods
in Computational
B. Alder, S. Fernbach, and M. Rotenberg (eds.), vol. 2, Academic,
New York (1963). l3 S. Huzinaga, J. Chem. Phys., l4 K. O-ohata,
42 , 1293 (1965).
H. Taketa, and S. Huzinaga, J. Phys.
(1966). l5 R. D. Bardo and K. Ruedenberg, J. Chem. Phys., lG J. A. Pople and W. J. Hehre, J. Comput. Phys.,
Sot.
Japan,
59 , 5956 (1973). 27 , 161 (1978).
21 , 2306
I7 S. Huzinaga,
M. Klobukowski,
and Y. Sakai, Comput.
Phys.
$0 ,
Commun.,
311 (1983). I8 A
D. McLean
and R. S. McLean,
At.
Data
Nucl.
Data
26 , 197
Tables,
(1981). ‘e G. L. Malli Laboratory
and
J. F. Olive,
of Molecular
z” M. J. D. Powell, Comput. 21 P. J. Hay, J. Chem. 22 R. L. Martin
p.
258, in:
Structure J.,
Report
1962-3,
The University
Part
2.
of Chicago.
7 , 155 (1964).
66 ,4377 (1977).
Phys.,
and P. J. Hay, J. Chem.
23 C. Froese Fischer,
Technical
and Spectra,
The Hattree-Fock
24 S. Huzinaga
and M. Klobukowski,
2t S. Huzinaga
and M. Klobukowski,
Phys.,
75 , 4539 (1981).
Method for Atoms, Wiley, New York, 1977.
Chem.
Phys.
129 , 509 (1985).
Lett.,
J. Mol.
Structure
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J. Chem.
Phys.,
84 , 323 (1986).
lS5 , 403
(1986). 2G M. Klobukowski 27 S. Huzinaga,
and S. Huzinaga,
M. Klobukowski,
Z. Barandiaran,
and L. Seijo, J. Chem.
Phys.,
84 , 6315 (1986). 28 M. Klobukowski V.H. Smith,
and S. Huzinaga,
Jr., H. F. Schaefer
p.
135, in:
Applied
HI, and K. Morokuma
Quantum
1986. 2g R. C. Raffenetti,
J. Chem.
3o J. Almliif and P. Taylor, 31 T. W. Dingle,
J. Chem.
S. Huziuaga,
32 M. Klobukowski, 33 S. Huzinaga
56 , 4452 (1973).
Phys.,
Phys.,
86 , 4070 (1987).
and M. Klobukowski,
T. W. Dingle,
and M. Klobukowski,
and S. Huzinaga, to be published.
Chemistry,
(eds.), Reidel, Dordrecht,
to be published. to be published.
10 TABLE 1. Atomic total energies.
Z 3 4
Atom
Conf.
State
Basis set
-%
Li
S1
2S
(14/14)
7.432717303
Be
2
1s
14.57300283 24.52902575
7.432721641
Ai!
7.4327269
0.005
14.57301049
14.573023
0.013
24.52903310
24.529061
0.028
5
B
P’
2P
(14/14) (14,10/15)
6
C
P2
3P
(14,10/15)
37.68856145
37.68857230
37.688619
0.047
54.40084488
54.40086034
54.400934
0.074
7
N
P3
4s
(14,10/15)
a
0
P4
(14,10/15)
74.80926874
74.80928842
74.809398
0.110
(14,10/15)
99.40916751
99.40920336
99.409349
0.146
(14,10/15)
128.5468471
128.5469014
128.54710
0.199
(17,10/17)
161.8586338
161.8586862
161.85891
0.224
9
F
P”
10
Ne
PG
11
Na
Sl
12
Mg
s2
13
Al
P1
14
Si
P2
15
P
P3
16
S
P4
17
Cl
P5
18
Ar
PG
19
K
S1
20
Ca
2
21
SC
d’
22
Ti
d2
23
V
d3
24
Cr
sld”
25
Mn
d5
26
Fe
dG
27
Co
d7
28
Ni
da
29
cu
S1
30
Zn
dl”
3P 2P ‘S ?3 9 2P 3P $3 3P 2P 9 ?3 23 2D 3F 4F ‘S 9 “D 4F 3F 2S k3
30
Zn
d”
lS
(17,10/17)
199.6143134
199.6143907
199.61463
0.239
(17,13/18)
241.8763746
241.8764186
241.87671
0.291
(17,13/18)
288.8540080
288.8540529
288.85436
0.307
(17,13/18)
340.7183913
340.7184489
340.71878
0.331
(17,13/18)
397.5044583
397.5045234
397.50490
0.377
(17,13/18)
459.4815794
459.4816507
459.48207
0.419
(17,13/18)
526.8169581
526.8170348
526.81751
0.475
(20,13/20)
599.1642351
599.1644008
599.16479
0.389
(20,13/20)
676.7575788
676.7577861
676.75818
0.394
(20,13,10/20)
759.7349782
759.7352466
759.73572
0.473
(20,13,10/20)
848.4052003
848.4054860
848.40600
0.514
(20,13,10/20)
942.8834598
942.8837691
942.88433
0.561
(20,13,10/20)
1043.355084
1043.355495
1043.3566
1.105
(20,13,10/20)
1149.865177
1149.865539
1149.8662
0.661
(20,13,10/20)
1262.442428
1262.442814
1262.4437
0.886
(20,13,10/20)
1381.413149
1381.413613
1381.4146
0.987
(20,13,10/20)
1506.869324
1506.869836
1506.8709
1.064
(20,13,10/20)
1638.961440
1638.962078
1638.9642
2.122
(20,12,11/20)
1777.845525
(20,13,10/20)
1777.846129
1777.846730
1777.8481
1.370
11 TABLE 1. Atomic total energies (continued).
-ev,,s
z
Atom
Cod
State
Basis set
31
Ga
P'
2P
(20,14,9/20)
1923.255491
1923.256402
1923.2610
4.598
(20,14,9/20)
2075.354618
2075.355358
2075.3597
4.342
(20,14,9/20)
2234.233786
2234.234456
2234.2386
4.144
-$v,s
-%
Ai!
32
Ge
P2
sP
33
As
P3
4s
34
Se
P4
3P
(20,14,9/20)
2399.862500
2399.863277
2399.8676
4.323
35
Br
P5
2P
(20,14,9/20) (20,14,9/20)
2572.436095
2572.436885
2572.4413
4.415
2752.0550
4.359
36
Kr
PG
1s
2752.047151
2752.048526
36
Kr
PG
‘S
(20,14,9/20)
2752.049643
2752.050641
37
Rb
(22,14,9/22)
2938.352544
2938.353576
2938.3574
3.824
Sr
6-1 s2
2s
38
IS
(22,14,9/22)
3131.541120
3131.542108
3131.5457
3.592
3331.6842
1.154
3539.0108
2.694
3753.5988
2.535
3975.5506
2.472
4204.7887
1.044
4441.5410
3.219
39
Y
d'
2D
(22,14,12/22)
3331.679099
3331.680284
39
Y
d'
2D
(23,16,13/23)
3331.682264
3331.683046
40
Zr
s1d3
6F
(22,14,12/22)
3539.003173
3539.004602
40
Zr
s1d3
“F
(23,16,13/23)
3539.007160
3539.008106
41
Nb
s1d4
eD
(22,14,12/22)
3753.591441
3753.592883
41
Nb
s'd4
eD
(23,16,13/23)
3753.595338
3753.596265
42
MO
sld"
?S
(22,14,12/22)
3975.543308
3975.544588
42
MO
s'd5
7S
(23,16,13/23)
3975.547139
3975.548128
43
Tc
d5
(22,14,12/22)
4204.783481
4204.784536
43
Tc
d5
9 53
(23,16,13/23)
4204.786763
4204.787656
44
Ru
s1d7
sF
(22,14,12/22)
4441.532792
4441.534381
44
Ru
s'd7
5F
(23,16,13/23)
4441.536869
4441.537781
45
Rh
slds
4F
(22,14,12/22)
4685.874735
4685.876296
45
Rh
s1d8
4F
(23,16,13/23)
4685.878973
4685.879850
4685.8833
3.450
46
Pd
d10
1s
(20,15,13/20)
4937.915179
4937.917349
4937.9229
5.551
46
Pd
s'd"
4937.890611
4937.891608
4937.8953
3.692
Pd
s'd"
(23,16,13/23)
4937.890611
47
Ag
Sl
(22,14,12/22)
5197.691093
5197.692806
47
Sl
(23,16,13/23)
5197.695492
5197.696537
5197.7001
3.563
48
Ag Gd
d'O
(22,14,12/22)
5465.126498
5465.127915
48
c!d
dLo
3D 3D 3 2S ‘S lS
(23,16,13/23)
46
(23,16,13/23)
5465.130491
5465.131405
5465.1331
1.695
12 TABLE 1. Atomic
2
Atom
Conf.
total energies (continued).
State
Basis set
-E&s
-E&s
-Et,
49
In
P1
2P
(21,17,12/22)
5740.159597 5740.161442
49
In
P’
2P
(22,16,12/22)
5740.157893
49
In
P”
2P
(23,18,12/24)
5740.164090 5740.165351
49
In
P’
2P
(23,19,13/24)
5740.166550 5740.167335 5740.1691
50
Sn
P2
sP
(21,17,12/22)
6022.921724 6022.924581
50
Sn
P2
3P
(23,18,12/24)
6022.927009 6022.928061
50
Sn
P2
3P
(23,19,13/24)
6022.929266 6022.930011 6022.9317
51
Sb
P3
4s
(21,17,12/22)
6313.475988 6313.478526
51
Sb
P3
4s
(23,18,12/24)
6313.480877 6313.481942
51
Sb
P3
4s
(23,19,13/24)
6313.482983 6313.483647 6313.4853
52
Te
P4
sP
(21,17,12/22)
6611.775186 6611.777507
52
Te
P4
sP
(23,18,12/24)
6611.779785 6611.780862
52
Te
P4
3P
(23,18,13/24)
6611.780237
(23,19,13/24)
6611.781767 6611.782405 6611.7840
(21,17,12/22)
6917.972321 6917.974496
52
Te
P4
3P
53
I
Pb
2P
53
I
P6
2P
(23,18,12/24)
6917.976731 6917.977638
53
I
P5
2P
(23,18,13/24)
6917.977159 6917.978052
53
I
P5
2P
(23,19,13/24)
6917.978624 6917.979183 6917.9809
53
I-
PG
1s
(21,17,12/22)
6918.066114 6918.069666
54
Xe
PG
1s
(21,17,12/22)
7232.129972 7232.132034
54
Xe
PG
1s
(23,18,12/24)
7232.134138 7232.135320
54
Xe
PG
‘S
(23,18,13/24)
7232.134683 7232.135654
54
Xe
PG
IS
(23,19,13/24)
7232.136084 7232.136718 7232.1384
A,#
1.765
1.689
1.653
1.595
1.717
1.682
54
Xe
PG
1s
(24,18,12/24)
7232.134356
55
cs
s1
3
(24,17,12/24)
7553.927053 7553.930146 7553.9336
56
Ba
2
1s
(24,17,12/24)
7883.537737 7883.540002 7883.5438
3.798
57
La
2F
(24,17,12,10/24) 8221.056258 8221.059233 8221.0638
4.567
58
Ce
f’ f2 f3 f4
3H
(24,17,12,10/24) 8566.911560 8566.913757 8566.9196
5.843
59
Pr
60
Nd
3.454
41
(24,17,12,10/24) 8921.172642 8921.175225 8921.1810
5.775
51
(24,17,12,10/24) 9283.874084 9283.876525 9283.8829
6.375
13 TABLE 1. Atomic total energies (continued).
-@v,,
Z
Atom
Conf.
State
61
Pm
GH
(24,17,12,10/24)
9655.089585 9655.092344 9655.0990
6.656
62
Sm
7F
(24,17,12,10/24)
10034.94268 10034.94542 10034.953
7.580
8s
(24,17,12,10/24)
10423.53272 10423.53557 19423.543
7.430
Basis set
-E&S
-E;,
Ag
69
Tm
70
Yb
f” fG f’ f8 f” f 10 11 f 12 f 13 f 14 f
‘S
(24,17,12,10/24)
13391.44065 13391.44424 13391.456 11.760
71
Lu
d’
2D
(24,17,15,10/24)
13851.79298 13851.79750 13851.808 10.500
72
Hf
dz
3F
(24,17,15,10/24)
14321.23555 14321.23990 14321.250 10.100
73
Ta
d3
4F
(24,17,15,10/24)
14799.79882 14799.80324 14799.813
9.760
74
w
d4
“D
(24,17,15,10/24)
15287.53292 15287.53641 15287.546
9.590
75
Re
d5
es
(24,17,15,10/24)
15784.52006 15784.52457 15784.533
8.430
76
OS
dG
5D
(24,17,15,10/24)
16290.63527 16290.63878 16290.649 10.220
77
k
d7
4F
(24,17,15,10/24)
16806.09973 16806.10404 16806.113
8.960
78
Pt
d8
3F
(24,17,15,10/24)
17330.93596 17330.94028 17330.949
8.720
78
Pt
sld”
3D
(24,17,15,10/24)
17331.05428 17331.05922
63
Eu
64
Gd
65
Tb
66
Dy
67
Ho
68
Er
7F
(24,17,12,10/24)
10820.60623 10820.60921 10820.617
7.790
GH
(24,17,12,10/24)
11226.55658 11226.55992 11226.568
8.080
“I
(24,17,12,10/24)
11641.44013 11641.44324 11641.453
9.760
41
(24,17,12,10/24)
12065.27663 12065.28014 12065.290
9.860
3H
(24,17,12,10/24)
12498.13887 12498.14219 12498.153 10.810
2F
(24,17,12,10/24)
12940.15976 12940.16263 12940.174 11.370
79
Au
P
2D
(24,17,15,10/24)
17865.19786 17865.20228 17865.212
79
Au
2s
(24,17,15,10/24)
17865.38447 17865.38979
80
Hg
51 d”’
1s
(24,17,15,10/24)
18408.97720 18408.98141 18408.991
9.720 9.590
s The energies are given in Hartree atomic units. The abbreviations denote: WTFS = Well-Tempered WTS = Well-Tempered
Formula and Shell constraints; Shell constraints;
HF = Hartree-Fock. #An=E
was - En*, in millihartrees.
The HF results for Cr and Cu were taken from P. J. Hay, J. Chem. Phys., 66 ,4377 (1977) and the results for Zr, Nb, MO, Ru, Rh, Pd,and Ag were reported by R. L. Martin and P. J. Hay, J. Chem. Phys.,
75 , 4539 (1981).
The remaining HF results were published by C. fioese Fischer in The Hurtree-Fock Method For Atoms, Wiley, New York, 1977.
14 TABLE 3-01.
Li
Nuclear charge No. of electrons
Coupling
2S
( 14s; 14 5 )
Symmetry Number of Number of Open-shell
3 3
species basis functions closed shells occupation
S 14 1 1
coefficients
K,$* = -l.oooooooO
Total energy -7.432721641
Orbital Energy
Potential
-14.86543820
1s -2.47774
22419.736 .0000254 3411.9206 BOO1923 791.56798 .0009801 53 230.19930 .0039390 54 .0136451 SE, 77.244972 .0421887 SG 28.215353 .1110242 57 10.945320 .2319575 ss 4.4555099 .3485559 cg 1.8912349 .84168088 .3073581 510 .38245884 .1006088 .10712717 .0026490 512 JIM948946 -.0002961 513 .02209723 mO3143 Cl4 51 52
energy
2s -0.19632 -.OOOOO40 -.0000301 -.0001531 -.0006177 -.0021437 -.0067310 -.0181265 -.0403292 -.0691107 -.0979534 -.0909976 .2377043 .5998860 .2787527
Kinetic energy 7.432716590
Virial theorem -2.OOOOOO68
15 TABLE 4-01. Be
Nuclear charge No. of electrons
Total energy
-14.57301049
Orbital Energy (1 52 53 54 $5 SG $7 $8 SE, $10 01 512 513 514
‘S
( 14s;14 < )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
4 4
Potential energy
-29.14600740
IS
2s
-4.73266
-0.30927
39869.444 .0000266 5843.7849 .0002089 1353.8748 .0010578 390.76208 .0043528 128.91355 .0153687 46.835765 .0470769 18.238445 A224721 7.4653007 .2524432 3.1885072 .3656965 1.4242168 .2811426 65378289 XI672305 .23546536 .0009830 xl9607739 -BOO0556 .03997916 .OQOOOa4
-.OOOOO49 -.0000381 -a001925 -BOO7978 -.0028166 -AI088293 -.0235610 -.0531175 -Al914656 -.1255247 -.0417490 .3097410 .5757252 .2456532
Kinetic energy
14.57299690
S
14 2 0
Virial theorem
-2.OOOOOO93
16
TABLE 5-01.
B
( 14s, lop; 15 5 )
2P
Nuclear charge No. of electrons
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
5
5
s
P
14
10
2 0
0 1
Coupling coefficients K;,“’ = -1.66666667
Total energy -24.52903310
Orbital
K;”
= 0.13333333
Potential
Kinetic energy
energy
-49.05806430
1s
Virial theorem
24.52903120
-2.OOOOOO08
28
2P -0.30984
Energy
-7.69531
-0.49469
69933.491
.0000222
-.0000045
11089.381 2401.2231
BOO1683 BOO9791
-.0000340
640.11074
.0043940
204.71594 75.816310
.0153158 XI447702
-BOO8914 -.0031163 -.0093053
S-G
.0005331
30.241831 12.520195
.1156242 .2468716
-.0247719 -.0577485
s-7 58
.0013726 .0067069
5.2596967 2.2352668 .91615939
.3833943 .2941597 .0515243
-.1091313
59
.0195239
-. 1456752 -a062641
ZIO
.0641951 .1705541
511
.38940981
-.0016892
.3539869
512
.16288291 .06825047 .02720927
a009739 -.0001332
.5403513 .2299438
513
.3201067 .4027872
514
.2283459
515
.0219053
17 TABLE 6-01.
C
3P
Nuclear charge No. of electrons
( 14s, lop; 15 5 ) Symmetry Number of Number of Open-shell
6 6
species basis functions closed shells occupation
s 14 2 0
P 10 0 2
Coupling coefficients K;;” = -0.66666667
Total energy -37.68857230
K”’2
= -0.06666667
Kinetic energy
Potential energy
37.68856880
-75.37714110
Orbital
1s
2s
Energy
-11.32549
-0.70562
107248.11 17276.407 3779.8010 1090.7633 315.15754 114.98112 45.408915 18.705757 7.8380371 3.3261120 1.3699729 .57908665 .24205984 .10107827 JIM047377
.0000206 9001525 9008846 .0040526 .0144954 .0432641 .1133846 .2457176 .3857674 .2955063 .0521929 -.0007433 XI009521 -.0000643
-.OOOOO44 -.0000325 -.0001885 -JO08672 -.0031135 -9094850 -.0256936 -.0609183 -.1171909 -.1511597 .0107168 .3754739 .5251016 .2167354
Virial theorem -2.ooooooo9
2P -0.43332
SG 57 $8 fs (10
9005732 .0015608 9075749 .0232298 .0758116
511
.1939074
512 s-13 514 515
.3375480 .3839882 .2007111 .0189519
18 TABLE 7-01. N
Nuclear charge No. of electrons
Coupling
( 14s, lop;15 ( )
4S
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
7 7
s
P
14 2
10 0 3
0
coefficients
K"" 0 = -0.33333333 K”” 2 = -0.13333333
Total energy
-54.40086034
Orbital Energy 51 s2 53 54 ss zo 57 58 59 S-10 511 512 513 514 S1t
168738.77 25391.428 5642.9789 1486.2202 459.83176 164.60066 64.118667 26.219014 10.943127 4.6320492 1.9109974 .80546771 .33620454 .13996031 .05645111
Potential
energy
Kinetic energy
-108.8017010
1s
54.40084100
2s
-15.62903
-0.94531
.0000181 BOO1398 BOO7892 .0037067 .0136633 .0418837 .1115757 .2449376 .3878645 .2969375 .0527669 -.0000765 A009432 -.0000175
-.OOOOO40 -.0000308 -a001739 -.0008201 -.0030357 -XI094895 -.0261813 -XI629482 -.1226873 -.I542938 .0221686 .3873164 .5145475 .2103316
Virial theorem
-2.OOOOOO35
2P -0.56756
SG 57
0s 59 $10 Sll Cl2 513 Cl4 SlS
BOO5821 .0016767 .0081216 .0258056 .0838797 .2083785 .3453969 .3707288 .1864936 .0182828
19
TABLE 8-01.
0
Nuclear charge No. of electrons
Coupling
( 14s, 10~; 15 < )
3P
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
8 8
Total energy -74.60928842
K’”2
Potential
energy
Kinetic energy
-149.6184930
Orbital
1s
2s
Energy
-20.66862
-1.24430
.0000179 .0001250 .0007084
$6
2116.2738 644.59271 226.37633
.0033750 .0128212 .0404203
-BOO7684 -.0029325 -XI094183
57
86.862138
.1096228
-.0264934
35.220425 14.627215
.2437582 .3897694
-.0645422 -. 1274135
6.1719131 2.5476189
-.1577060 .0302407
54 s-5
58 s9
(12
1.0715909
.2992576 .0535814 .0003276
513
44624576
BOO9479
514
.18548065
.0000280
S-15
.07715703
510 511
4
Virial theorem -2.OOOoO111
74.80920480
35589.708 8047.2010
53
0
= -0.01666667
213517.27
52
P 10 0
coefficients
Kl’l’ 0 = -0.16666667
51
s 14 2
2P -0.63187
-.OOOOO41 -.0000284 -.0001607
A01 1470 .5060154 2016544
ZG h
.ooo5660
ss
.0083580 .0273&N
59
.0017221
512
.0890252 .2145069 .33793&I
513
.3562553
$14
.1982324
(15
.0296608
(10 511
20 TABLE 4-01.
F
2P
Nuclear charge No. of electrons
( 14s lop; 15 5 )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
9 9
s 14 2 0
P 10 0 5
Coupling coefficients K;”
= -0.06666667
K;”
Total energy
Potential energy
-99.40920336
51 52 53 ss 55 SG 57 SB 59 (10 Cl1 512 513 514 $15
= 0.00533333
Kinetic energy
-198.8180100
99.40880630
Orbital
1s
2s
Energy
-26.38278
-1.57254
282885.49 45575.957 10411.930 2853.8608 891.40749 309.35864 116.43022 46.277612 19.018789 8.0184210 3.3090808 1.3780563 .57279014 .23479252 B9480882
.0000173 .0001248 .0006767 .0030255 .0115283 .0378045 .1061236 .2429732 .3907844 .3031844 .0568542 .0002435 .0011854 -6000067
-6000040 -6000289 -MI01566 -6007031 -6026864 -6089820 -.0260881 -6656317 -. 1298422 -. 1609178 .0342439 .4081485 .5036372 .1955022
Virial theorem -2.OOOOO406
2P -0.73000
SG
57 63
5e 510 511 (12 513 514 515
6005193 .0017164 .0084195 .0284737 9914569 .2200284 .3380318 .3479434 .2027091 -0320549
21 TABLE 10-01. Ne
Nuclear charge No. of electrons
1s
10 10
Total energy -128.5469014
51 $2 53 54 $5 SG 57 58 59 510 511 512 513 514 515
( 14s, lop; 15 5 )
Potential
s 14 2 0
Kinetic energy
Virial theorem
energy
-257.0935010
Orbital
1s
Energy
-32.77243
399403.71 58799.669 13373.461 3662.4853 1145.5930 395.98340 147.53326 58.056067 23.740713 10.010239 4.1542068 1.7261530 .71199647 .29033520 .11758150
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
.0000155 .0001207 a006459 AI028913 .0110122 .0366450 .1049408 .2434571 .3919503 .3031231 .0577152 .0006497 .0011742 .0000173
128.5465990
2s -.OOOOO36 -.0000284 -.0001517 -.0006815 -.0026040 -XI088265 -.0261786 -AI667420 -. 1325639 -. 1616998 .0371482 .4137520 .5022840 .1905662
-2.OOOOO236
2P -0.85038
-1.93039
SG s7 58 s-9 510 511 512 513 514 515
P 10 1 0
.0005061 .0017487 .0086145 .0297182 .0942062 .2230518 .3398154 .3443394 .1997577 .0340351
22 TABLE
11-01.
Na
Nuclear charge No. of electrons
2s
( 178,lop; 17 5 ) Symmetry species Number of basis functions Number of closed she& Open-shell occupation
11 11
s 17 2 1
P 10 1 0
Coupling coefficients K”” 0 = -l.oooooooo
Total energy -161.8586862
51 52 h 54 B SG 57 58 59 Cl0 (11 S-12 513 514 flc, SIG s-17
Potential energy
Kinetic energy
-323.7171940
161.8585080
Orbital
1s
Energy
-40.47842
-2.79700
-0.18209
.0000290 .0002092 .0012173 .0056167 .0204815 .0613051 .X38483 .3112930 .3954853 .1896615 .0115501 .0040533 -.0014837 .0011805 -.0007130 BOO3371 -.0000973
-.OOOoO71 -.0000511 -.0002979 -JO13760 -.0050803 -.0155314 -.0414666 -AI949613 -. 1654456 -.1178761 .1995563 .5257436 .3953251 a490349 -.0012099 .0001094 .0001932
.OOOOO11 .OOOOO77 .0000447 .0002070 .0007635 .0023428 .0062572 .0144970 .0255972 .0191240 -.0352118 -.0993062 -.1390348 -.1179635 .1764718 As405944 .3379710
280035.91 45427.651 10048.827 2640.8322 824.09136 295.21979 116.33986 47.879766 20.068482 8.4844850 3.5849675 1.5136293 .63999738 .25911691 .11306450 .04824075 .02092849
28
Viiial theorem -2.OOOoO110
3s
2P -1.51812
B 53 h $8 s9 $10 $11 512 s-13 514
.0002186 BOO8652 .0041141 .0159375 .0545823 .1524062 .2959452 .3709770 .2811865 .0768706
23 TABLE
12-01. Mg
Nuclear charge No. of electrons
's
Total energy
Orbital Energy
s-2 53 54 (5 SG 57 f8 s9 510 511 512 513 $14 515 SlG s-17
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
12 12
-199.6143907
S-1
( 178,1OP;17 5 )
353623.55 58574.599 13221.474 3485.5085 1076.9677 382.47496 150.06521 62.108195 26.230221 11.217286 4.7910731 2.0476249 .87695016 .35340482 .16054886 .06837322 .02988474
Kinetic energy
Potential energy
199.6134090
-399.2278000
1s
28
38
-49.03174
-3.76772
a.25304
.0000268 .0001870 .0010664 .0049803 .0184946 .0562541 .1425138 .2928265 .3955889 .2180519 .0206376 a034529 -.0010798 a009888 -.0006157 .0002821 -.0000806
-.OOOOO68 -.0000472 -XI002699 -.0012625 -a047395 -.0147210 -.0394965 -AI912396 -.1644990 -.1382481 .1586010 .5286030 .4274979 .0530236 -.0021129 .0000976 .0000568
.OOOOO13 .OOOOO91 .0000520 .0002435 .0009128 XI028476 .0076404 .0178836 .0326849 .0289500 -.0365311 -.1314454 -.2044137 -a903935 .3331185 A016664 .2463792
s
P
17 3 0
10 1 0
Virial theorem
-2.OOOOO492
24 TABLE 13-01.
A1
Nuclear charge No. of electrons
2p
( 17s, 13p; 18 ~ ) Symmetry species N u m b e r d basis functions N u m b e r of closed shells Open-shell occupation
13 13
S 17 3 0
P 13 1 1
Coupling coefficients K~'v = - 1 . 6 6 6 6 6 6 6 7
Total energy
K ~ 'p = 0.13333333
Potential energy -483.7533260
-241.8764186
~I ~2 ~3 ~4 ~s ~'6 f7 ~'s ~'9 ~ho ~II ~'12 ~'13 ~14 ~'Is ~lo ~lV ~ls
2s
Kinetic energy
Virial theorem
241.8769070
-1.99999798
Orbital
ls
Energy
-58.50085
-4.91055
-0.39337
815781.05 141341.63 33515.638 8907.9654 2631.5760 882.07022 325.61448 129.99894 53.615295 22.664959 9.6201479 4.1004707 1.7536702 .75593397 .31687618 .13373192 .05540573 .02479069
.0000114 .0000738 .0003964 .0019420 .0079014 .0271700 .0787298 .1902411 .3536953 .3654866 .1228023 .0022820 .0032612 -.0012888 .0007500 -.0003470 .0000945
-.0000029 -.0000192 -.0001030 -.0005062 -.0020645 -.0072080 -.0214893 -.0560663 -.1227080 -.1847300 -.0613580 .3432496 .5831406 .2270403 -.0005672 .0034445 -.0008487
.0000007 .0000044 .0000238 .0001170 .0004765 .0016687 .0049734 .0130919 .0289062 .0451689 .0148622 -.0951696 -.2269523 -.2186043 .2175735 .6317388 .3597686
2p
3s
~6 ~7 ~s ~9 ~1o ~11 ~12 ~13 ~14 ~15 ~10 ~lv ~lS
3p
-3.21816
-0.20988
.0003960 .0014111 .0068459 .0253555 .0839797 .2128875 .3604284 .3683531 .1569076 .0120568 .0017465 -.0003956 .0002160
-.0000708 -.0002562 -.0012271 -.0046272 -.0153705 -.0401535 -.0683009 -.0780779 -.0163415 .1874543 .4511884 .4143387 .0929679
25 TABLE
14-01. Si
3i’
Nuclear charge No. of electrons
( 17s,13~;18 g )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
14 14
s
P
17 3 0
13 1 2
Coupling coefficients
K’“’ 0 = -0.66G66667 K”]’ 2 = -0.06666667
Total energy
Potential energy
-288.8540529
Orbital Energy
-577.7077580
1s
2s
Kinetic energy
288.8537050
3s
-2.ooooO120
2P 4.25600
-68.81239 -6.15649 -0.53982
1396416.7 .0000080 -.0000021 .OOooO05 c2 183847.66 .0000696 -.0000185 .0000048 53 41829.832 .0003604 -.0000959 .0000245 c4 11180.462 -0017647 -.0004710 .0001208 SC, 3304.5448 .0071554 -.0019134 BOO4899 cc 1104.5122 .0251036 -a068116 .0017496 c7 402.96713 .0739462 -.0206152 .0052934 cg 160.44563 .1803822 -.0541451 .0140328 gg 66.249893 .3415744 -.1X%830 .0312938 (10 28.240875 .3718216 -.1860902 .0505597 511 12.110101 .1437598 -.0851840 .0233818 cl2 5.2132150 .0039938 .3117663 -.0962005 $13 2.2656200 .0040005 .5924157 -.2577927 514 AN776696 -.0017466 .2540470 -.2429365 515 .41934579 BOO9834 .0038858 .2620908 $10 .17713665 -JO04587 .0031838 .6534889 517 .07339842 BOO1235 -BOO6768 .3148607 518 .03317964
Virial theorem
3P -0.29708
81
SG 57 (8 S-9 (10 (11 512 513 514 515 SlG Cl7 (18
BOO3661 -.0000778 .0013434 -BOO2903 a065191 -SKI13892 .0242712 -.0052746 .0800942 -.0174619 .2065545 -AM65896 .3585723 -.0815774 .3711982 -a943355 .1592777 -.0102333 .0132530 .2449560 .0012418 .4903394 -.0001356 .3521196 BOO1349 .0533781
26 TABLE 15-01. P
( 178,13~; 18 5 )
*S
Symmetry species Number of basis functions Number of closed shells Open-shelI occupation
s 17 3 0
energy
Kinetic energy
Virial theorem
-681.4368400
340.7183910
15 15
Nuclear charge No. of electrons
P 13 1 3
Coupling coefficients = -0.33333333
Kr’
Total energy
K,yp = -0.13333333
Potential
-340.7184489
Orbit al Energy Sl
cz 53
c4 (5
co $7 (8 cg $10 $11 cl2 cl3 g14 515 SlG 517 518
IS -79.96961
28 -7.51103
3s -0.69639
1541143.3 .OOOOO82-.oOOOO22 .OOOOOO6 216297.26 .0000658 -.0000179 .OOOoO49 50726.598 .0003330 -.oooo904 .0000248 13702.523 .0016213 -.0004413 .0001214 4041.0701 -.0018254 .0005011 1336.6834 .0237462 -a065661 .0018089 qe .0707560 -.0201007 484.96968 a055347 57 192.20663 .1737424 -.0530012 .0147392 se 79.716088 .3314813 -.1175149 .0329607 (9 34.156040 .3760398 -.1873924 .0546978 510 14.774935 .1583182 -.1015056 .0301246 (11 a069497 6.4190142 .2879060 -a953464 512 2.8162346 MI23050 -.2844391 $13 a037990 1.2480320 -.0016643 .2713657 -.2599590 514 .53336844 BOO9481 .0054661 2941113 (16 .22783598 -BOO4523 .0038615 6466168 516 AI9625452 .0001202 -.0007318 3067568 517 .04275987 518
-2.OOOOOOl7
2P -5.40038
3P -0.39166
BOO3474 -.0000821 .0013109 -BOO3149 AI063284 -.0015013 .0235917 -.0057057 .0778681 -.0189262 .2021826 -.0509303 .3577144 -.0913832 .3753066 -.X%3999 .1586081 -xl022957 .0121850 .2841153 .0014413 .4943461 -.OOO4OO6 .3151540 .0001681 .0421142
27 TABLE W-01.
S
Nuclear charge No. of electrons
3P
( 17s, 13~; 18 $ ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
16 16
s 17 3 0
P 13 1 4
Coupling coefficients KI’I’ 0 = -0.16666667
Total energy
Kkw = -0.01666667
Potential energy -795.0088500
-397.5045234
397.5043260
Orbital
IS
2s
3s
Energy
-92.00433
-9.00421
-0.87948
1845584.8 c2 254418.30 (3 60064.104 g4 16351.452 Q, 4824.3334 +, 1587.3948 57 572.78683 cs 226.07466 cg 93.872985 510 40.350471 (11 17.553704 cl2 7.6702835 513 3.3917525 cl4 1.5084935 215 XX569832 SlG .27986689 $17 .11945102 518 .05340888 51
Kinetic energy
Virial theorem -2.OOOOOO50
2P -6.68241
.OOOOO78-.OOOOO22 .OOOOOO6 .0000633 -.0000175 .OMOO51 .0003150 -aOOO870 .0000252 a015243 -.0004220 .0001226 .0063350 -.0017580 .0005100 .0227007 -XI063811 .0018576 .OOO3338 SC XI683577 -.0197357 a05743 1 .0012885 $7 .1690225 -.0523189 .0153779 a062130 (8 .3247604 -.1164816 .0345477 .0232701 s9 .3782711 -.1887904 .0583013 .0767510 510 .1689119 -.1xX386 a356049 .2005692 $11 .0092834 .2732257 -XI960803 .3586953 Cl2 .0036750 .6100597 -.3088048 .3770562 513 -.0016423 .2806411 -2731207 .1555555 514 .0009320 .0060185 .3316505 .0108331 515 -.0004480 a045421 .6457672 .0022376 216 .0001179 -.0007820 .2871948 -.0003928 $17 .0002791 518
3P -0.43731
-.0000846 -MO3312 -.0015811 -.0060301 -.0200362 -.0542883 -XI990732 -.1149606 .0113936 .3102394 .4744339 a99355 .0520250
28 TABLE 17-01.
Cl
2P
( 179, 13~; 18 5 ) Symmetry species Number of basis functions
Nuclear charge No. of electrons
s 17 3 0
Number of closed shells Open-shell occupation
17 17
P 13 1 5
Coupling coefficients K”’ 0
= -0.o6666667
Kg”
Total energy
Potential energy
-459.4816507
= 0.00533333
-918.9632360
Kinetic energy 459.4815850
Orbital
1s
2s
3s
Energy
-104.88428
-10.60738
-1.07285
cl 52
2094719.8 293983.24 53 70041.729 54 19192.759 $5 5666.0058 cc 1855.0801 c7 666.50742 5s 262.14559 se 108.96325 cl0 46.952409 cl1 20.521156 cl2 9.0118646 513 4.0074007 cl4 1.7837914 515 .78532888 SlG .33678371 517
.14542613
518
66444825
6000077 6090611 9003012 9014482 9060610 .0218929 6664737 .1653087 .3193197 -3796943 .1773500 .0115074 9034736 -6015718 9008914 -.0004376 6001136
-.OOOOO22 .OOOOOo7 -.0000171 .OOOOO52 -6000844 9000255 -6004068 .0001232 -.0017069 6005161 -6062418 .0018940 -.0194635 JO59029 -.0518256 .0158826 -.1157715 .0357995 -. 1900053 6612473 6401839 -. 1214777 .2618405 -6962064 .6173940 -.3304033 .2868138 -.2803916 6059675 .3603936 XI053163 .6391006 -6008649 .2775449
Virial theorem -2.OOOOOO14
2P -8.07211
3P -0.50632
cG
-.0000869
(7
-.OfHl3453 -6016530 -9063142 -.0210407 -.0572228 -. 1059999 -. 1220073 .0240357 .3308053 .4629140 .2853257 .0531817
9003238 9012723 (s 6061343 $9 .0230504 .0760444 (10 .1995116 Sll .3599461 (12 .3786534 513 .1521670 514 .0095133 516 .0029505 516 -9003831 517 6003712 518
29 TABLE 18-01.
Ar
Nuclear charge No. of electrons
Total energy
‘S
( 17s, 13~; 18 c )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
18 18
Potential energy
-526.8170348
526.8171240
1s
28
3s
2P
-118.61018
-12.32203
-1.27729
-9.57133
517
.17365235
518
.07639715
.OOOOO78 -.OOOoO22 .OoOOOO7 .OOOOO53 -6000169 JO02898 -6000823 .0000257 AI013854 -6003941 6001233 6005 193 -.0016630 6058299 .02 12086 -.0061213 .0019189 66493 16 -.0192466 6060292 .1622798 -.0514456 .0162927 .3150107 -.11533’?2 .0368500 .3808333 -.1912313 .0637698 .1839514 -.I284824 9440256 .0135738 .2531618 -6962778 .6238063 -.3494600 .0032055 .2908502 -.2838630 -6014555 6008217 .3829609 6057823 -6004151 .6317272 .0060341 6001058 .2715338 -.0009427
cc (7 Q (g 510
cl1 (12 513
cl4 cl5 cl6 517 (18
P 13 2 0
theorem
-1.99999983
Energy
$16
515
V&l
Orbital 2298635.2 333217.25 80595.262 22243.017 6574.7021 2143.7703 767.02460 300.61090 125.02003 53.942536 23.664639 10.436855 4.6624387 2.0756112 .92302104 .39812135
cl c2 c3 c4 a cc, c7 (8 cg cl0 gll cl2 cl3 g14
-1053.634160
Kinetic energy
s 17 3 0
BOO3154 .0012607 AI060778 .0229286 .0757238 .1991264 .3616468 .3799323 .1486392 .0025249 -.0009817 .0003248
3P -0.59093
-.0000878 -JO03543 -.0017006 -6065106 -.0217775 -.0593476 -.1113364 -.1267570 .0361420 .3472656 .4551221 .2721827 .0510929
30 TABLE 19-01.
K
2S
Nuclear charge No. of electrons
( 2Os, 13~; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shelf occupation
19 19
s 20 3 1
P 13 2 0
Coupling coefficients
K;” = -l.oooooooO
Total energy -599.1644008
51
52 23 54 ss SG 57 5% 59 510 (11 512 513 514 hb
Potential energy -1198.328750
Kinetic energy
Vi&l
599.1643510
theorem
-2.ooooooo8
Orbit al
1s
2s
3s
4s
Energy
-133.53292
-14.48989
-1.74874
-0.14746
1578879.6 241022.84 51321.739 13643.610 4190.8337 1456.4646 566.34983 237.81338 103.10628 45.801937 20.391212 9.1419888 4.1661883 1.8276973 .81977750 .36129846 .15037971 .07890560 .03220899 .01488949
.0000135 9001079 9006287 9028770 .0111086 .0356526 9941371 2094365 .3534608 .3329111 .1070499 .0023162 9024624 -.0011963 6006969 -6004711 .0003238 -9002053 9000759 -.0000224
-.OOoOO39 -.0000310 -.0001807 -JO08289 -.0032190 -.0105160 -.0288723 -.0701912 -.1432605 -. 1959506 -.0425743 .4132091 .5876278 .1550747 -.0042189 .0956301 -6028578 9017969 -.0006565 9001909
9000013 .0000102 .0000595 II002736 .0010602 9034812 9095533 .0235764 .0487278 .0704389 .0147209 -.1813340 -.4269528 -XI997547 6016006 .5610073 .0901709 -9092514 9026479 -9004257
-.OOOOOO2 -.OOOOO20 -.0000115 -.0000528 -.0002046 -.0006728 -XI018440 -.0045652 -JO94281 -.0137549 -JO27878 .0359734 .0904616 .0177539 -. 1470099 -.2066275 -.2136513 .2037578 .7089293 -3148402
31 N-01. K
TABLE
s-5 SG 57 58 s9 ho (11 512 513 514 Cl5 Cl6 $17
2S
( 20s, 13~; 20 s’ )
(continued)
Orbital
2P
Energy
-11.51922
-0.95438
.0001218 BOO5369 .0025472 .0101198 .0356417 .1082946 .2543579 .3926425 .3178788 .0793443 -.0004081 XI016496 -.0004055
-.0000370 -.0001645 -BOO7756 -.0031201 -.0110451 -.0345707 -.0835052 -.1371652 -. 1048880 .1646562 .4507701 .4251581 .1252403
4190.8337 1456.4646 566.34983 237.81338 103.10628 45.801937 20.391212 9.1419888 4.1661883 1.8276973 .81977750 .36129846 .15037971
3P
32 TABLE 2041.
Ca
ls
( 2Os, 13p; 20 5 ) Symmetry species Number of basis functions
Nuclear charge No. of electrons
Total energy -676.7577861
$1 52 53 54 25 SC h 58 $9 510 511 512 513 514 SlS SlG 517 518 $19 520
s 20 4 0
Number of clad shells Open-shell occupation
20 20
Potential
energy
-1353.515430
Kinetic energy
P 13 2 0
Virial theorem
676.7576420
-2.OOOoOO22
Orbital
1s
2s
3s
4s
Energy
-149.36361
-16.82269
-2.24534
a.19551
1899705.6 290070.80 62419.161 16564.571 5065.4494 1752.8946 678.93141 285.52379 124.69050 55.634645 25.004055 11.271377 5.1403414 2.2789850 1.0352653 .46181891 .19141066 .10006497 II4207151 .01934280
.0000122 .oooo967 .0005589 a025792 .0100328 .0324916 .0867751 .1941393 .3383007 .3474716 .1312096 .0058160 AM24433 -.0012048 .0007172 -JO04879 BOO3297 -BOO2127 .0000806 -.0000230
-.OOOOO35 -.0000281 -.0001623 -a007506 -.0029368 -.0096624 -.0267911 -.0650270 -.1352028 -.1968419 -.0784518 .3590460 .6146369 .1966548 -I3034259 JO68674 -.0036082 JO23130 -BOO8672 .0002471
.OOOOO12 .OOOoO97 .0000559 a002592 .0010122 Al033469 .0092747 .0228449 .0480454 .0737886 .0297214 -.1617384 -A443120 -.1712041 .5983421 6058624 .0861841 -.0081612 XI016766 -BOO3628
-.OOoOOO3 -.oooob23 -.OOoO133 -.0000619 -BOO2415 -.0008001 -.0022130 -JO54742 -.0114916 -.0178539 -.0070472 .0396152 .1175871 AI421764 -. 1839196 -.3127285 -.1898251 .4014740 .6699923 .2040462
33 TABLE 20-01. Ca
a 63 57 58 SQ 510 $11 $12 513 514 Cl5 $16 517
‘S
( 2Oa, 13~; 20 5 )
(continued)
Orbital
2P
3P
Energy
-13.62922
-1.34067
5065.4494 1752.8946 678.93141 285.52379 124.69050 55.634645 25.004055 11.271377 5.1403414 2.2789850 1.0352653 .46181891 .19141066
.0001075 .0004751 JO22948 .0089890 .0319240 .0978498 .2360443 .3860928 .3388241 HI52969 .0007119 .0017241 -JO04447
-.0000349 -.0001555 -.0007470 -.0029604 -.0105691 -.0333386 -.0828294 -. 1438503 -. 1236108 .1469506 .4663783 .4359195 .1090610
34 TABLE 21-01.
SC
Nuclear charge No. of electrons
2D
( 209, 13p, 1Od; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
21 21
S 20 4 0
P 13 2 0
D 10 0 1
Coupling coefficients Kt’
= -1.8O9OOOOO
K,dd=
Total energy
Potential energy
-759.7352466
51 52 53 s4 SE, SG 57 (8 $9 Cl0 511 512 213 514 515 $16 217 S-18 $19 520
0.05714286
-1519.470310
Orbital
IS
Energy
-165.89975
2021094.7 310348.10 66860.180 17742.883 5418.8922 1869.5450 722.36719 303.32560 132.40338 59.117880 26.564282 12.003139 5.5004394 2.4328507 1.1051052 .49805552 .2o9o66o9 .07985096 94013760 .02515070
9000127 9001003 9005799 9026764 .0104447 .0339330 9905 165 .2012019 .3444455 .3408857 .1203373 XI042312 JO23042 -9011465 9006526 -9004199 9002194 -9001564 .0001279 -9000517
K4” = 0.05714286
Kinetic energy
Virial theorem
759.7350650
-2.OOOOOO24
2s
3s
-19.08054
-2.56726
-.OOOOO37 -.0000294 -6001700 -9007863 -9030873 -.0101967 -9282844 -9684669 -. 1409368 -. 1995024 -9635303 .3935944 6039246 .1691521 -9033542 .0053900 -.0020601 9014441 -.0011673 9004701
9090013 9000104 .0000598 9002773 .0010871 .0036074 .0100095 .0245852 .0513174 .0767056 .0247529 -.1872028 -.4671070 -. 1094369 .6537542 .5483805 9630912 -9046919 9028320 -.0010129
4s -0.21097 -.OclOOOO3 -9000925 -9000142 -9000659 -9092576 -9008577 -9023708 -JO58644 -.0121758 -.0185305 -JO56327 94542 14 .1247044 .0216812 -. 1984243 -.3250843 -.0581403 .5866970 .3160672 .2805160
35 TABLE 21-N. SC
a SG 57 58 SQ Cl0 (11 $12 513 514 $16 SlG 517 cl8
2D
( 2Os, 13p, 1Od; 20 < )
(continued)
Orbital
2P
3P
3d
Energy
-15.66817
-1.57449
-0.34367
5418.8922 1869.5450 722.36719 303.32560 132.40338 59.117880 26.564282 12.003139 5.5004394 2.4328507 1.1051052 .49805552 .20906609 .07985096
.0001154 .0005154 .0024880 JO97671 .0344946 .1050085 .2491206 .3936456 .3216828 .0802348 -.0002058 .0016078 -.0003706
-.0000385 -.w1745 -.0008330 -a033259 -.0117719 -.0370752 -LB04576 -.1533339 -.1134439 .1919308 .4885487 .3941801 .0864927
SQ
$10 511 f12 513 $14 (16
a005315 .0016979 .0092040 .0283184 .0862140 .198X261 2927966 .3491220 .2902365 A082059
36 TABLE 22-01.
Ti
Nuclear charge No. of electrons
3F
( 2Os, 13p, 1Od; 20 5 ) Symmetry Number of Number of Open-shell
22 22
species basis functions closed she&s occupation
S 20 4 0
P 13 2 0
D 10 0 2
Coupling coefficients Kp
= -0.8OO90000
Total energy -848.4054860
51 52 53 54 f5 SG 57 sa $9 (10 511 f12 513 514 515 S-16 517 (18 $19 520
K$’
= -0.10612245
Potential energy -1696.810870
Kiti = 0.03673469
Kinetic energy
Virial theorem
848.4053870
-2.OOOOOO11
Orbital
18
2s
3s
4s
Energy
-183.27260
-21.42284
-2.87334
-0.22074
2274324.1 348612.83 75555.326 19992.101 6108.2029 2102.7433 812.62732 340.00946 148.38271 66.413133 29.914242 13.567867 6.2536532 2.8043862 1.2663862 .56840602 .24307351 .09333959 .04756468 .02654053
9000124 .0000969 .0005608 9025906 .0101382 .0329890 .0883949 .1984919 .3408791 .3438026 .1263077 I048178 .0024303 -.0012309 .0006938 -St004496 .0002389 -9001624 .0001155 -.0000386
-.OOOOO37 -.0000286 -.0001658 -.0007675 -.0030213 -I@99923 -.0278219 -.0679806 -. 1400098 -.2009624 -.0717011 .3845702 6067251 .1778830 -.0012348 .0049519 -.0018609 .0012565 -.0008835 JO02941
.OOOOO13 9000102 9000592 MI02747 .0010797 9035870 .0099938 .0247690 .0517659 .0784068 .0286991 -.1865946 -.4734748 -.1173311 .6535539 .5515673 .0644629 -.0023411 JO09639 -9002175
-.OOOOOo3 -.OOOOO24 -9000137 -.OOoo639 -.0002505 -.0008348 -.0023177 -XI057823 -.0120287 -.0185326 -JO64743 II444039 .1236002 .0238735 -. 1962712 -.3119639 -XI655488 .5075914 .3962825 .2794582
37 TABLE 22-01. Ti
3F
( 208, 13p, 10d; 20 g )
(continued)
Orbital
2P
3P
3d
Energy
-17.79112
-1.79503
-0.44061
6108.2029 2102.7433 812.62732 340.00946 148.38271 66.413133 29.914242 13.567867 6.2536532 2.8043862 1.2663862 .56840602 .24307351 a9333959
.0001124 XI005023 .0024343 a096477 .0340245 .1037785 .2475826 .3929103 .3217352 .0819389 .0008502 .0014290 -.0002902
-.0000384 -.0001733 -.0008343 -.0033511 -.0118840 -.0374167 -.0921601 -. 1564784 -.1161738 .1939108 .4959891 .3867408 .0864123
59 510 511 512 513 514 $15 516 s-17 518
.0005853 .0019179 .0101501 .0319468 .0946513 .2139908 .3157587 .3460814 .2582548 .0811592
TABLE 23-01.
V
Nuclear charge No. of electrons
*F
( 209, 13p, 1Od; 20 < ) Symmetry species Number of basis functions Number of closed shehs Open-shell occupation
23 23
S 20 4 0
P 13 2 0
D 10 0 3
Viial
theorem
Coupling coefficients K$’
= -0.46666667
Total energy -942.8837691
51 b 53 24 fG fG 57 58 59 fl0 fll 512 513 514 516 SlG $17 518 flS 520
K,dn = -0.07891156
Potential energy -1885.765980
KY
= -0.01541950
Kinetic energy 942.8822120
-260000165
Orbital
1s
2s
3s
4s
Energy
-201.50277
-23.87465
-3.18315
-0.23053
-6009037 -9800284 -6001637 -6007592 -9929975 -9099504 -.0278040 -9680132 -. 1402907 -.2024666 -.0751072 .3851784 6082484 .1776521 -9006660 9047409 -9017328 9011329 -600745 1 9002280
.0900013 9000103 9000592 6002749 6010837 .0036131 .0101047 .0250709 .0525076 .0799750 .0306314 -.1908155 -.4821156 -. 1078045 .6584129 5429180 9658124 -.0024491 .0010944 -9002518
2505317.6 385405.81 83890.258 22202.755 6773.8789 2326.8999 897.24022 375.02157 163.76467 73.390321 33.116220 15.051733 6.9530372 3.1272735 1.4128258 .63595119 .27400818 .10577921 .05376007 .02827008
.0000123 9000953 9005496 9025436 6099833 .0326111 6876933 .1971843 .3393424 .3449516 .1288286 6050926 9024358 -6012561 .0097114 -9004616 6002453 -9001611 9001074 -6000330
-.OOOOOO3 -6000023 -9009134 -9000625 -9002459 -9008222 -9022921 -6057224 -.0119365 -.0184780 -6068043 64453 19 .1229879 .0209849 -.1949471 -.2981624 -9681344 .4593701 .4348564 .2870841
39
TABLE 23-01. V
$5 SG 57 $8 s9 ho (11 512 513 (14 $15 $16 217 $18
4F
( 208, 13p, 1Od; 20 g )
(continued)
Orbital
2P
3P
3d
Energy
-20.02249
-2.01920
-0.50959
6773.8789 2326.8999 897.24022 375.02157 163.76407 73.390321 33.116220 15.051733 6.9530372 3.1272735 1.4128258 .63595119 .27400818 .10577921
.0001114 AI024363 a096655 .0341050 .1040716 .2486585 .3944174 .3193541 .0799007 .0010574 .0013980 -.ooO2465
-.0000387 -.0001757 -AI008494 -.0034156 -.0121225 -.0382086 -II943658 -.1603903 -Al48350 .2051992 .4988107 .3763106 .0841518
s9
510 $11 512 513 $14 $15 SlG 517 518
.ooo6392
.0021003 .0110720 .0350681 -1032372 .2278832 .3252723 .3384328 .2384618 .0700384
40 TABLE 24-01.
Cr
Nuclear charge No. of electrons
‘S
( 209, 13p, 1Od; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
24 24
S 20 3 1
P 13 2 0
D 10 0 5
Coupling coefficients KG” = -1.OOOOOOOO KtM = -0 20000000 + = -0:2OOOOOO0
Total energy -1043.355495
$1 52 53 54 55 SG 57 58 6-l 510 511 512 513 514 $15 516 517 518 SlS 520
KY
= -0.05714286
Potential energy -2086.708580
Kiu
= -0.05714286
Kinetic energy
Virial theorem
1043.353080
-2.00900232
Orbital
1s
2s
38
4s
Energy
-220.38632
-26.20965
-3.28513
-0.22202
-9000047 -9000372 -.0002142 -9009904 -.0039405 -.0130082 -.0362252 -.0869380 -. 1680754 -. 1997734 9437209 .5510518 .4885778 9661241 Jo39797 -9009782 .0010474 -9096243 .0006191 -9001581
9000017 .OOoO135 .0000775 .0003585 .0014284 9047229 .0132365 .0321190 9639683 .0798993 -.0184718 -.3163269 -.4563070 .2064332 .7303667 .3302488 .0206672 -9000188 -9000951 -9000740
-.OoOOO94 -.OOOOO28 -.0000X%4 -.0000758 -9003017 -X009986 -.0027981 -.0068083 -.0135843 -.0171306 9040503 .0707210 .1095089 -I%07394 -.2282493 -.2245119 .0339537 .5306988 .3654976 .2212071
2207315.2 343989.35 73843.535 19676.311 5967.6270 2046.3610 786.00220 326.04466 141.44706 63.009325 28.151565 12.728793 5.8732602 2.6171473 1.1605237 .52105108 .22621070 .08642335 .04356027 .02531546
9000158 .0001240 9007140 9032928 .0130119 9420761 .1118042 .2410835 .3719191 .2964050 9683468 .0009896 .0007505 -9002787 9000685 -9000573 9000264 -9000170 9000125 -.0000044
41 TABLE 24-01. Cr
s5 SG 57 (8 5G SlO 01 512 213 514 $15 $16 517 518
‘S
( 208, 13p, 1Od; 20 5 )
(continued)
Orbital
2P
3P
3d
Energy
-22.13988
-2.05090
-0.37357
5967.6270 2046.3610 786.00220 326.04466 141.44700 63.009325 28.151565 12.728793 5.8732602 2.6171473 1.1605237 .52105108 .22621070 .08642335
.0001634 XI007369 .003595i .0142510 a49242 1 .1436124 .3121051 .4090120 .2288326 .0317188 .0009034 .0003206 .0000577
-.0000568 -.0002604 -.0012541 -.0050771 -.0176241 -.0536400 -. 1206028 -. 1720280 -.0271573 .3512845 .4981686 .2546530 .0399111
$9
S-10 (11 $12 Cl3 514 (15 $lG 517 518
XI010342 II034772 .0170161 .0508533 .1380453 .2643649 .3229454 .2944056 .2193013 .0826341
42 TABLE 25-01.
Mn
Nuclear charge No. of electrons
Coupling KY
‘%
-1149.865539
53 54 SC, SG h 58 59 510 511 (12 513 514 SlL 510 517 518 $19 520
species basis functions closed shells occupation
S 20 4 0
P 13 2 0
D 10 0 5
coefficients
Total energy
52
Symmetry Number of Number of Open-shell
25 25
. =-02ooooooO
$1
( 2Os, 13p, 1Od; 20 5 )
Kf
= -0.05714286
Potential energy -2299.730440
Kf
= -0.05714286
Kinetic energy
Virid theorem
1149.864910
-2.OOOOOO54
Orbital
1s
2s
3s
4s
Energy
-240.53384
-29.10941
-3.81658
-0.24783
3018833.0 465587.35 101617.72 26900.584 8188.2358 2803.5781 1077.8654 449.78792 lQ6.75510 88.260236 39.824533 18.135115 8.4062596 3.7975258 1.7152141 .77500733 .3376Q466 .13088Q64 .06591817 .03184667
.OooO120 .OOOOQ26 .0005330 XI024707 .OOQ7500 .0320011 .0865553 .lQ49294 .3366754 .3476927 .1325616 AI052255 .0025001 -AI013294 .0007593 -.0004QO6 .0002602 -.0001618 .OtxMlQQ3 -.0000275
-.OOOOO36 -.0000279 -.0001608 -.0007470 -.002Q650 -.OOQ8889 -.0277884 -.0680792 -. 1407360 -.2057877 -.0795122 .3QOQ311 A08695 1 .1742266 .0002401 .0042851 -.0014712 .OOoQ135 -.0005508 .0001514
.OOoOO13 .OOw103 .0000591 .0002749 .00108QQ .0036500 .01027OQ .0255170 .0536230 .0827410 .0333879 -.2006815 -.4Q48273 -.0855038 a55671 .52631QO .0673358 -.0025689 .0012510 -.0002870
-.OOOOOO3 -.OOOoo22 -.0000128 -.OoOO5Q6 -.0002360 -.0007926 -XI022241 -al55571 -.0116405 -.0182338 -.0071381 .0448959 .1203317 .0144614 -. 1898489 -.2733166 -.0712818 .3849788 .4820085 .3OQ2446
43 TABLE 25-01. Mn
%3
Orbital Energy 55
57 $8 59 $10 511 512 513 514 fl5 SlG 517 $18
8188.2358 2803.5781 1077.8654 449.78792 196.75510 88.260236 39.824533 18.135115 8.4062596 3.7975258 1.7152141 .77500733 .33769466 .13088964
( 2Os,13p, ml; 20 g )
2P
(continued)
3d
3P
-24.81254
-2.47948
.0001101 iKxM988 a024422 .0097042 .0342317 .1051334 .2524200 .3978483 .3132242 .0753377 .0013670 .0013327 -.0001745
-BOO1795 -AI008732 -.0035182 -.0124877 -.0396583 -AI986508 -.1670231 -. 1099608 .2262481 .5017498 .3583414 .0801395
-0.63879
SQ
i-10 $11 $12 513 $14 $15 $16 517 518
BOO7252 .0024149 .0126790 AM05706 .1175441 .2486587 .3357349 .3227432 .2119633 .0578920
44 TABLE 26-01.
Fe
Nuclear charge No. of electrons
“D
( 2Os, 13p, 1Od; 20 c ) Symmetry Number of Number of Open-shell
26 26
S 20 4 0
species basis functions closed shells occupation
P 13 2 0
D 10 0 6
Coupling coefficients
K$” = -0.13333333
Total energy -1262.442814
51 52 53 54 55 SG h $8 $9 510 511 512 513 514 515 $16 517 (1s (19 520
KiM = -0.02222222
Potential energy -2524.884690
KY
= -0.02222222
Kinetic energy 1262.441880
Orbital
1s
2s
Energy
-261.37318
-31.93538
2901394.1 473225.00 110017.66 29165.742 8769.0781 2986.2235 1142.1400 477.10786 208.59877 93.554661 42.259855 19.233323 8.8938922 3.9939646 1.8116109 .82586721 .36058870 .14913446 .07415121 .03414848
0000138 0000952 0005218 0024934 0099361 .0328218 .0887588 .1982738 .3406816 .3440252 .1264251 0043757 0023835 -0013013 0007613 -0004989 0002768 -0001717 0000952 -0000245
Virial theorem
-.OOOOO42 -0000289 -0001584 -0007581 -0030392 -.0102035 -.0287043 -0698723 -. 1443765 -.2073827 -.0707391 .4146092 6019840 .1553786 0001394 0035288 -0011023 0006649 -0003550 .OOOO9OO
-2.OOOOOO74
3s -4.16929
.OOOOO15 0000107 0000586 0002811 0011260 0037942 .0106977 .0263935 .0555546 0841764 .0302827 -.2194575 -.5040027 -.0384910 .6832571 .4933291 0617195 -0034367 0016564 -0003825
4s -0.25810 -.OOOOOO3 -.OOOOO23 -0000125 -.OOOO6O2 -0002407 -0008126 -0022871 -0056679 -.0119142 -.0182812 -0064459 0488231 .1208433 0028022 -. 1963790 -.2601685 -0661766 .3402977 .5121574 .3239851
45 TABLE 26-01. Fe
f~ fc f7 fs f9 flo fll f12 f13 ~14 fl5 fig f17 ~ls
~D
(continued)
( 20s, 13p, 10d; 20 ~ )
Orbital
2p
3p
3d
Energy
-27.41358
-2.74206
--0.64676
8769.0781 2986.2235 1142.1400 477.10786 208.59877 93.554661 42.259855 19.233323 8.8938922 3.9939646 1.8116109 .82586721 .36058870 .14913446
.0001133 .0005230 .0025621 .0101307 .0358355 .1093213 .2601347 .4033120 .3023938 .0661946 .0010343 .0012090 -.0001197
-.0000408 -.0001909 -.0009248 -.0037251 -.0132173 -.0418738 -.1030550 -.1727062 -.0982868 .2550656 .5014235 .3368266 .0717556
fl2
rio fls
.OOO8O64 .0026597 .0139801 .0445081 .1288206 .2615025 .3303248 .3122297 .2004206 .0618928
46 TABLE 27-01.
Co
Nuclear charge No. of electrons
*F
( 209, 13p, 1Od; 20 < )
Symmetry Number of Number of Open-hell
27 27
species basis functions closed shells occupation
S 20 4 0
P 13 2 0
D 10 0 7
Coupling coefficients If,?’ = -0.08571429
Total energy -1381.413613
51 52 53 54 $5 SC 27 $8 SQ SlO (11 $12 513 514 $16 ClG 517 518 510 520
KaM 2 = -0.01449396
Potential energy -2762.825520
Ktl
= -0.00283215
Kinetic energy
Jirial theorem
1381.411910
-2.OOOOO123
Orbit al
1s
28
38
Energy
-283.06539
-34.86832
-4.52425
3600775.1 533096.66 116395.55 30877.996 9372.2167 3199.2215 1225.6153 509.86557 222.66075 99.849876 45.001359 20.499723 9.5177579 4.3024730 1.9375872 .87827492 .38545699 .14864534 .07394260 .03485819
.0000120 MOO957 9005439 JO25265 .0100195 .0329996 .0895056 .2009585 .3423924 .3427400 .1228592 9035987 .0024106 -.0013035 .0007366 -9004727 .0002491 -9001492 .0000893 -9000243
-.OOOOO36 -.0000292 -9001659 -JO07722 -.0030802 -.0103158 -.0291039 -.0713503 -. 1464725 -.2094278 -6642768 .4296312 .5928367 .1468312 .0012153 II027643 -.0007050 .0004111 -.0002343 .0000625
.OoOoO14 .0000109 .0000618 .0002880 .0011483 9038589 .0109169 .0271197 .0567908 .0856491 .0279030 -.2326090 -.5060848 -.0122473 .6965906 .4746058 .0531844 -.0014931 XI007487 -.0001681
4s -0.26739
-.OOOOOO3 -.OOOOO23 -.0000130 -.OoOO6O7 -.0002415 -JO08134 -XI022964 -.0057325 -.0119827 -.0183197 -6058052 .0509712 .1197579 -9043570 -.1978292 -.2560588 -II434130 .3807666 .4847454 .2964785
47
TABLE 27-01. Co
S-5 SC 57 f8 59 510 (11 512 513 514 $15 !hG 517 (18
4F
( 2Os, 13p, 1Od; 20 < )
(continued)
Orbit al
2P
3P
3d
Energy
-30.12017
-3.00621
-0.67537
9372.2167 3199.2215 1225.6153 509.86557 222.66075 99.849876 45.001359 20.499723 9.5177579 4.3024730 1.9375872 .87827492 .38545699 A4864534
.0001163 BOO5325 JO26175 .0104531 .0368130 .1125441 .2667922 .4050958 .2929158 .0617401 AI013255 .0010434
-.0000423 -.0001960 -BOO9553 -JO38767 -.0137331 -a435491 -. 1071447 -.1755472 -.0909206 .2706872 .5077644 .3213904 Xl648315
$9 $10
511 512 513 514 s15 $116 517 518
.0008640 .0029105 .0150712 a480894 .1354021 .2662765 .3355603 .3008347 .1973477 .0578653
48 TABLE 28-01.
Ni
Nuclear charge No. of electrons
3F
( 2Os, 13p, 1Od; 20 5 )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
28 28
S 20 4 0
P 13 2 0
D 10 0 8
Coupling coefficients I@
= -0.05OOOOOO
Total energy -1506.869836
fl h h 54 (5 SC, h 58 GJ s-10 511 (12 513 $14 Cl6 $16 517 518 00 520
K,d”’ = -0.00663265
Potential energy -3013.737450
K$’ = 0.00229592
Kinetic energy
Virial theorem
1506.867610
-2.OOOOO148
Orbital
1s
2s
3s
4s
Energy
-305.61893
-37.91783
-4.88780
-0.27622
3864711.7 571965.38 124979.84 33193.164 10064.136 3431.1138 1312.1669 544.99241 237.75783 106.56901 47.990096 21.854404 10.145898 4.5885164 2.0637105 .93577380 .41165791 .15877685 .07840378 .03654380
.0000120 .OOOO96O 6005445 JO25301 .0100547 .0331777 .0901954 .2025624 .3440734 .3415690 .1202045 .0031003 6023971 -.0013067 6007375 -.0004717 6002485 -.0001465 .0000865 -.0000234
-6000037 -6000294 -.0001668 -.0007770 -6031056 -.0104223 -.0294798 -.0723780 -. 1484096 -.2110174 -.0592985 4436475 .5864588 .1374239 .0017933 6021539 -.0004011 .0002230 -6001194 .0000309
.OOOOO14 .0000110 .0000625 6002912 .0011639 .0039184 .0111196 .0276537 .0579216 .0868367 .0261225 -.2451668 -.5087430 .0158266 .7046984 .4562123 6489085 -.0011814 .0006054 -.0001349
-.OOOOOO3 -.OOOOO23 -6000129 -.0000604 -JO02409 -.0008126 -.0023020 -.0057505 -.0120302 -.0182703 -.0053597 .0530290 .1184773 -.0111908 -. 1988313 -.2473456 -.0360344 .3737734 .4866934 .2970057
49 TABLE 28-01. Ni
f5 fG 57 58 59 510 (11 Cl2 513 514 f15
3F
( 2oS, 13p, 1Od; 20 5 )
(continued)
Orbital
2P
3P
3d
Energy
-32.94175
-3.27765
-0.70689
10064.136 3431.1138 1312.1669 544.99241 237.75783 106.56901 47.990096 21.854404 10.145898 4.5885164 2.0637105 .93577380 .41165791 .15877685
.0001178 .0005416 .0026688 .0106913 .0376744 .1151481 .2721250 .4076957 .2852105 .0570737 .0014348 .0009199 -.0000249
-.0000432 -.0002010 -.0009820 -JO39996 -.0141786 -a449939 -. 1104768 -. 1787469 -.0826794 .2871254 .5081769 .3078966 .0598930
$9 fl0
511 512 213 514 515 LhG 517 518
.0009195 .0031236 .0160842 .0514482 .I428895 .2757047 .3354864 .2928500 .1904060 .0564527
50 TABLE 29-01.
Cu
Nuclear charge No. of electrons
2S
( 208, 13p, 1Od; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
29 29
S 20 3 1
P 13 2 0
D 10 1 0
Coupling coefficients K;”
= -l.oooooooO
Total energy -1638.962078
Sl $2 53 54 s5 SC h 58 59 510 (11 512 Cl3 514 515 SlG 517 518 519 520
Potential energy -3277.919540
Kinetic energy
Virial theorem
1638.957460
-2.OOOOO282
Orbit al
1s
2s
3s
4s
Energy
-328.79285
-40.81893
-5.01186
-0.23842
3524509.5 526988.93 116870.29 30969.837 9333.1274 3178.8541 1212.5936 501.62248 217.24777 96.559867 43.018847 19.395743 8.8701179 3.9665942 1.7622128 .79471752 .34607191 .13316849 .06597980 .03038468
.0000147 .0001150 .0006436 .0030301 .0120562 .0395538 .1064515 .2326339 .3692506 .3086235 .0759806 XI004585 .0010744 -.0005130 .0002255 -.0001469 .OoOO750 -.0000444 .0000262 -.OooOO69
-.OOOOO45 -.OOoO354 -.0001981 -.0009351 -.0037438 -.0125351 -.0352947 -.0856959 -. 1692698 -.2104101 .0350131 .5732838 .4834969 .0554309 .0069175 -.0026764 .0019300 -XI011792 .0007071 -.0001914
.OOOOO17 .0000132 .OOoO741 MI03497 .0014032 JO47003 .0133435 .0327004 .0668029 .0870493 -.0147467 -.3542700 -.4599235 .2747487 .7198890 .2985380 .0189749 .0001269 JO02258 .0000342
-.OOOOOO3 -.OOOOO23 -.0000128 -.OOOO6O6 -HI02433 -.0008153 -Xl023153 -.0056854 -.0116473 -.0152973 XI026288 .0653120 .0896133 -XI640725 -.1824499 -. 1673261 -II057402 .3172759 .5002369 .3051853
51
TABLE 29-01. Cu
2S
Orbital Energy s5 SG 57 58 SQ Cl0 511 512 513 (14 fl5 (16 Cl7 518
9333.1274 3178.8541 1212.5936 501.62248 217.24777 96.559867 43.018847 19.395743 8.8701179 3.9665942 1.7622128 .79471752 .34607191 .13316849
( 208, 13p, NM; 20 5 )
2P -35.61794 .0001531 .0007067 .0034782 .0139450 .0488864 .1454352 .3215623 .4156329 .2141655 .0245877 .0021357 -.OOOO9O8 .0002310
(continued)
3d
3P -3.32471 -.OoOO560 -AI002629 -XI012783 -JO52344 -.0184650 -.0574225 -.1323619 -. 1842977 .0030637 .3955796 .4822786 .2189461 .0316541
-0.49111
$9
$10 $11 Cl2 513 (14 h6
.0012707 a045147 .0218625 a688881 .1762834 .2972460 .3209835 .2627736 .1796808 a671147
52 TABLE 30-U.
Zn
Nuclear charge No. of electrons
‘S
-1777.846730
52 $3 54 $5 SG 57 58 SQ 510 $11 512 513 514 515 SlG 517 518 fl9 520
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
30 30
Total energy
S-1
( 2Os, 13p, lad; 20 5 )
Potential energy -3555.687480
S 20 4 0
P 13 2 0
D 10 1 0
Kinetic energy
Grid theorem
1777.840750
-2.OOOOO336
Orbital
1s
2s
3s
4s
Energy
-353.30462
-44.36188
-5.63784
a.29248
4250042.1 663740.70 144800.18 38457.241 11633.475 3957.4984 1508.8936 624.94155 272.06944 121.77099 54.721784 24.885485 11.536923 5.2194206 2.3421989 1.0625147 .46920953 .18025741 .08726504 .04021766
.0000123 .0000942 .0005394 JO25063 .0100002 .0331125 .0904618 .2036973 .3458448 .3412887 .1178481 MI24393 XI024251 -.0013441 .0007621 -.0004836 .0002536 -.0001444 .0000836 -.0000229
-.OOOOO38 -.0000291 -.0001667 -.0007761 -.0031141 -.0104898 -.0298190 -.0735035 -. 1509066 -.2139917 -.0535700 .4642123 .5771961 .1240386 .0028344 .0011919 .0000791 -.OOOO6O9 .0000479 -.0000146
.OOOOO14 .0000110 .0000629 .0002932 XI011768 JO39748 .0113456 .0283107 .0594955 .0888943 .0241832 -.2647642 -.5115323 .0590826 .7129334 .4294070 XI438425 -.0008980 .0005003 -.0001170
-.OOOOOO3 -.OOOOO22 -.0000126 -.0000588 -.0002356 -.0007970 -XI022723 -.0056916 -.0119593 -.0180760 -XI048301 .0556476 .1151263 -.0210124 -. 1974526 -.2307282 -.0293528 .3622970 .4857186 .3038084
53 TABLE 30-01. Zn
56 SC 57 58 59 Cl0 511 $12 513 514 06 $16 517 518
‘S
( 2Os, 13p, 1Od; 20 5 )
(continued)
Orbital
2P
3P
3d
Energy
-38.92502
-3.83940
-0.78254
11633.475 3957.4984 1508.8936 624.94155 272.06944 121.77099 54.721784 24.885485 11.536923 5.2194206 2.3421989 1.0625147 .46920953 .18025741
.0001184 a005488 XI027170 .0109537 .0387238 .1186730 .2800821 .4118329 .2736820 .0503812 a017044 .0007217 .oOoO466
-.OOOO44O -.0002065 -.0010131 -.0041550 -.0147826 -a70957 -.1157364 -.1837932 -.0688913 .3121709 .5065034 .2876153 .0533645
s9
510 511 512 513 514 SlS $10 517 $18
.0010044 .0034740 .0177650 .0572980 .1554836 .2872381 .3348488 .2798772 .1792107 .0533178
54 TABLE 31-01.
Ga
Nuclear charge No. of electrons
2P
( 2Os, 14p, 9d; 20 < )
Symmetry Number of Number of Open-shell
31 31
species basis functions closed shells occupation
s 20 4 0
P 14 2 1
D 9 1 0
Coupling coefficients K;;j’ = -1.66666667
Total energy -1923.256402
51 $2 53 54 SE, $6 $7 SS SO $10 (11 512 513 514 06 (16 517 Srs 519 ho
KF’
= 0.13333333
Potential
energy
-3846.502520
Orbit al
1s
Energy
-378.81756
13093818. 2275108.3 559049.20 158325.93 45395.300 13992.689 4603.2005 1628.9863 625.09360 253.12274 106.70605 45.640969 19.948585 8.6993903 3.8088805 1.6514845 .71734771 .29177618 .12270162 AM831755
.OoOOO31 .0000205 .0000988 .0004704 .0021466 JO86665 .0317359 AI970900 .2347893 -3948003 .3166113 AM22375 .0004877 BOO1228 .0000582 -BOO1286 .0000723 -.0000401 .0000187 -.OOOoO50
Kinetic energy
Virial theorem
1923.246120
2s -48.16759 -.OOOOO10 -.OOOOO64 -.0000306 -.0001458 -.0006674 -AI027045 -.0100765 -.0320834 -.0860264 -. 1814387 -.2220545 AI905426 .6563224 .4002788 .0114187 .0122717 -.0059302 AI032143 -.0014777 a003924
-2.OOOCKI535
3s
4s
-6.39362
-0.42378
.oooooO4 .OOOOO24 .0000117 .0000557 .0002540 .0010349 .0038442 .0123740 .0333600 .0732605 .0935528 -.0405038 -.4495225 -.3898650 .5100094 .6910234 .1445095 -.0021003 .0013512 -.OOO2585
-.OOOOOO1 -.OOOOOO6 -.OOOOO27 -.0000130 -.0000590 -.0002410 -.0008930 -JO28857 -.0077609 -.0172097 -.0219157 .0092324 .1142327 .1005533 -.1531179 -.3088534 -.1655129 .3343667 A617972 .2245920
55 TABLE 31-01.
Ga
2P
Orbital Energy 4603.2005 1628.9863 625.09360 253.12274 106.70605 45.640969 19.948585 8.6993903 3.8088805 1.6514845 .71734771 .29177618 .12270162 .04831755
(continued)
( 208, 14p, 9d; 20 < )
2P
3P
3d
4P
-42.49310
-4.48134
-0.20842
.0006651 .0027198 .0136053 .0517263 .1636411 .3589993 .4218031 .1662579 .0071804 .0038584 -.0014836 .0008719 -.OOa4119 .0001207
-BOO2529 -.0010312 -.OG52314 -.0201656 -AM65428 -. 1542090 -. 1887148 AN24043 .4929166 A443885 .1170318 .0039731 .0010185 -.0001085
.Oooo415 BOO1688 .0008600 .0033118 .0109986 .0255844 .0315627 -.0202168 -AN64068 -. 1005397 -JO37438 .2356467 .4547403 .4435596
-1.19237
Cl0 (11 512 513 514 515 SlG s-17 S-18
.0014140 .0063911 .0295531 .1004967 .2407951 .3520466 .3381783 .2087000 AI664988
56
TABLE 32-01.
Ge
Nuclear charge No. of electrons
3P
( 208, 14p, 9d; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
32 32
S 20 4 0
P
D 9 1 0
14 2 2
Coupling coefficients K;q’ = -0.66666667
Total energy -2075.355358
51 s2 53 54 55 SG 57 (8 $9 SlO $11 $12 513 (14 (16 (16 517 $18 (19 520
K,M’ = -0.06666667
Potential energy -4150.704690
Kinetic energy
Vial
2075.349330
-2.00090291
Orbital
1s
2s
3s
Energy
-405.24358
-52.14954
-7.19013
14013885. 2455207.3 609347.20 175185.27 50728.158 15735.230 5186.6600 1833.2523 703.27691 285.28140 120.76523 51.951542 22.831623 10.066209 4.4361738 1.9416791 .85720670 .35428505 .15432947 96262912
.OOOOO31 9000201 6000950 9004444 .0020113 .00808 10 .0297087 .0915777 .2239358 .3862989 .3305319 .0758634 .0000452 9008215 -9003722 9001318 -9000782 .0000383 -9000171 9000045
-9000010 -.OOOOO63 -9000296 -6001382 -9006273 -9025298 -9094524 -.0302732 -.0816542 -.1748013 -.2257058 9492228 .6276479 .4459779 .0246532 .0119057 -9058613 .0033140 -9015734 9004111
theorem
.OOOOOO4 .OOOOO24 9000114 .0900534 9002414 9009777 9036452 .0117873 .0319943 .0710843 9959623 -.0211435 -.4203240 -4404206 .4356676 .7319222 .1770926 -9013784 9016338 -9002590
4s
-0.55272 -.OOOOOO1 -.OOOOOO6 -9000029 -.0000137 -9000618 -9002510 -.0009332 -9030307 -.0082020 -.0184128 -no247670 AM49987 .1178387 .1258180 -. 1424574 -.3564333 -. 1983796 .3715772 .6567386 .2180737
57 TABLE
$7 58 59 510 511 512 513 Cl4 515 (16 517 (18 $19 520
32-01.
Ge
3P
( 209, 14p, 9d; 20 < )
(continued)
Orbital
2P
3P
4P
Energy
-46.23527
-5.16073
-o.28705
5186.6600 1833.2523 703.27691 285.28140 120.76523 51.951542 22.831623 10.066200 4.4361738 1.9416791 .a5720670 .35428505 .I5432947 XI6262912
.ooo6oa4 .OO24997 .0125436 .o478274 .1526220 .3434046 .4267484 .1878974 .0118561 m38202 -.oo14714 .ooo9o10 -.ooo4407 .OOO1270
-.OOO2350 -.ooo9610 -.oo48980 -.oiaa917 -XI629062 -. 1491049 -.1958129 .0580742 .4755156 .4677235 .1317914 JO52143 .OOO9372 -moo559
.OOOO465 .tm1890 .OOO9712 m37310 .0125402 .02975ai .0396640 -.0173070 -.1126692 -.1307515 -.0042841 .2853234 .4838805 .3636483
3d -1.63406
510 511 512 513 $14 515 SIG 517 518
m13530 .OO59924 .0283723 .O966201 .2365797 .3572285 .3439532 .2012574 .0557858
58 TABLE 33-01.
As
Nuclear charge No. of electrons
4S
( 208, 14p, 9d; 20 5 ) Symmetry Number of Number of Open-shell
33 33
species basis functions closed shells occupation
S 20 4 0
P 14 2 3
D 9 1 0
Coupling coefficients K;”
= -0.33333333
Total energy -2234.234456
51 52 53 s4 $6 SG $7 Se 59 510 511 Sl2 513 514 516 SIG Cl7 518 Cl9 520
K;.
= -0.13333333
Potential energy -4468.462470
Kinetic energy
Vi&J theorem
2234.228010
-2.ooooo289
Orbital
1s
2s
3s
48
Energy
-432.58551
-56.30920
-8.02893
-0.68537
14942497. 2634067.3 661602.65 192455.76 56280.005 17562.042 5801.4536 2049.6901 785.72495 319.05927 135.52959 58.622454 25.902133 11.529344 5.1126102 2.2580934 1.0103982 .42220202 .18714397 .07754897
.OOOOO31 .0000198 .0000918 a004230 JO18964 .0075895 .0279614 .0867619 .2145029 .378095 1 .3417268 .0890978 -.0000184 .0014151 -.0007509 a003707 -.0002210 .0001149 -.0000529 .0000138
-.ooooolO -.OOOOO62 -.oooO286 -.0001320 -.0005932 -.0023831 -.0089143 -.0286987 -.0779027 -. 1688978 -.2276619 .0145514 .5963787 .4854965 .0404058 .0109493 -.0053390 .0031108 -.0015110 .0003925
.oooooO4 .0OOOO24 .OoOO111 .0000515 .0002307 .0009303 It034752 .0112821 .030847 1 a692034 a977085 -JO49910 -.3922890 -.4800232 3629752 .7634786 .2103998 -.0001369 a019468 -.0002690
-.OOOOOOl -.OOoOOO7 -.OOOOO31 -.0000142 -.OoOO634 -.0002566 -JO09556 -.0031166 -JO84943 -.0192606 -.0270896 .0007572 .1182029 .1478588 -. 1259419 -.3948061 -.2312428 .3966239 .6573506 .2143514
59 TABLE 33-01. As
57 f8 59 fl0 (11 512 513 514 s15 S-16 517 218 519 520
4S
( 208, 14p, 9d; 20 g )
(continued)
Orbital
2P
3P
4P
3d
Energy
-50.15304
-5.88000
-0.36916
-2.11199
5801.4536 2049.6901 785.72495 319.05927 135.52959 58.622454 25.902133 11.529344 5.1126102 2.2580954 1.0103982 .42220202 .18714397 .07754897
.0005611 HI23142 .0116566 .0445956 .1432526 .3290672 .4289547 .2078164 .0172848 .0036368 -.0013481 .0008568 -.0004270 .0001233
-.0002200 -.0009025 -.0046199 -.0178554 -.0598375 -.1445423 -2009120 .0281526 .4571517 .4876826 .1461603 a065663 a006653 -.0001092
.m92 .0002000 .0010347 .003975 1 .0134728 .0325320 XI460857 -.0124312 -.1231890 -. 1562583 -XI072842 .3227238 .4949372 .3158152
510 $11 512 (13 514 516 SlG 517 518
.0012994 XI056516 .0272708 m30193 .2322207 .3606779 .3486965 .1958871 a493357
60 TABLE 34-01.
Se
Nuclear charge No. of electrons
3P
( 209, 14p, 9d; 20 5 ) Symmetry Number of Number of Open-shell
34 34
species basis functions closed shells occupation
S 20 4 0
P 14 2 4
D 9 1 0
Coupling coefficients K::’
= -0.16666667
Total energy -2399.863277
Zl 52 53 54 s-5 SC 57 58 s9 (10 (11 $12 513 514 516 $10 517 $18 $19 (20
Kf’l’
=
2
-0.01666667
Potential energy -4799.718200
Kinetic energy
Virial theorem
2399.854930
-2.OOOOO348
Orbital
1s
2s
38
48
Energy
-460.86680
-60.66834
-8.93146
-6.83687
16735778. 2942678.6 735854.65 212547.63 61724.306 19133.886 6287.4478 2220.3295 849.69969 345.33084 147.20289 63.765039 28.198588 12.664481 5.6014301 2.4847181 1.1197537 .47633623 .20754635 .08505758
6000029 .0000186 .0000869 .0004057 9018293 9074046 .0273236 .0849583 .2113450 .3740931 .3454157 9952246 -6003364 9018728 -.0010479 9005668 -JO03399 9001758 -.0000779 .0000203
-.OOOOOO9 -9000058 -9000272 -9001269 -.0005741 -9023309 -JO87373 -.0281455 -.0768606 -.1665212 -.2287463 XI028769 .5837209 .4970254 .0505128 .0084644 -JO39661 6023264 -.0011087 .0002856
.OOOOOO4 .OOOOO23 .0000107 .0000500 6002257 .0009189 6034429 .0111723 .0307675 6688405 6993193 6000668 -.3846013 -.4945809 .3410651 .7818380 .2096566 9019122 .0012064 -9000074
-.OOOOOO1 -.OOOOOO7 -.OOOOO31 -9000146 -9000659 -9002691 -.0010051 -9032763 -XI089945 -.0203429 -.0292460 -JO07246 .1232893 .1623703 -.1254219 -.4389899 -.2384649 .4662020 .6574430 .1664673
61 TABLE 34-01. Se
S-7 58 29 510 511 512 513 514 515 216 517 518 (19 520
3P
( 209, 14p, 9d; 20 c )
(continued)
Orbital
2P
3P
4P
3d
Energy
-54.26828
-6.66087
-0.40246
-2.64899
6287.4478 2220.3295 849.69969 345.33084 147.20289 63.765039 28.198588 12.664481 5.6014301 2.4847181 1.1197537 .47633623 .20754635 .08505758
a005444 II022551 .0113938 .0435086 .1397805 .3253991 .4287080 .2130970 .0209203 .0025900 -a007927 .0005363 -.0002658 .0000737
-.0002167 -a008912 -MM5835 -.0176552 -.0592430 -. 1448474 -.2044661 .0206490 .4578827 .4937900 .1417104 .0066843 .0007550 .0001279
.0000526 .0002142 .0011143 JO42646 .0144837 .0353946 .0510010 -.0118192 -.1355473 -. 1762073 II092509 .3645261 .4885036 .2800702
510 511 512 513 514 515 (16 517 (18
II013328 a055974 .0279469 a936647 .2360262 .3702657 .3483153 .1808948 .0392895
62 TABLE 35-01.
Br
Nuclear charge No. of electrons
2P
( 2Os, 14p, 9d; 20 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
35 35
S 20 4 0
P 14 2 5
D 9 1 0
Coupling coefficients
Kr
= -0.06666667
Total energy -2572.436885
fl 52 53 54 55 SG 57 58 $9 (10 511 $12 $13 514 $16 516 517 518 519 520
K2pI’ = 0.00533333
Potential energy -5144.859670
Kinetic energy
Virial theorem
2572.422790
-2.OOOOO548
Orbital
15
2s
3s
Energy
-490.06006
-65.19970
-9.87142
17684363. 3123009.0 785590.88 228915.58 66846.132 20818.512 6848.1299 2419.2286 924.02118 375.11299 160.26636 69.718724 30.912850 13.922207 6.1818060 2.7572586 1.2508234 .54006581 .23437554 a9590407
.OOOOO29 .0000186 .OOCHI854 .0003959 .0017716 XI071566 .0264248 .0824592 .2070940 .3700335 .3496847 .1025385 -.0001657 JO21821 -JO12692 .0007166 -a004337 .0002247 -.0000973 .0000253
-.OOOOOo9 -.OOOW58 -.0000268 -.0001242 -.0005575 -.0022591 -.0084688 -.0273603 -.0752673 -.1640171 -.2290615 -.0133405 .5673258 .5153293 .0589302 .0081331 -a038454 II022526 -.0010680 .0002723
.OOOOOO4 .OOOOO23 .0000107 .0000494 .0002214 .0008994 .0033711 .0109652 .0304331 .0684076 .1004215 .0077780 -.3733721 -.5143029 .3108799 .7986137 .2194722 a027925 a013239 .0000289
4s
-0.99222 -.OMKKIOl -.OOOOOO7 -.OOOOO33 -.0000152 -.0000678 -.0002761 -.0010316 -.0033711 -.0093270 -.0211952 -.0310084 -.0032095 .1256407 .1776445 -. 1190435 -.4755411 -.2504706 .5072375 .6541895 .1466629
63 TABLE 35-01. Br
57 <8 s-9 510 511 512 513 514 SlG $lG 527 (18 519 520
2P
(continued)
( 205, 14p, 9d; 20 5 )
Orbital
2P
3P
4P
3d
Energy
-58.55389
-7.47772
-0.45670
-3.21970
-.0002104 -a008684 -II044880 -.0173580 -.0581449 -. 1435679 -.2078339 JO82967 .4532555 .5024607 .1425235 .0072213 XI009765 .OOO3 195
.0000547 .0002235 .0011683 MM4898 .0152251 .0375865 .0555723 -.0093087 -.1452517 -. 1949876 .0197522 .3915164 .4850135 .2544436
6848.1299 2419.2286 924.02118 375.11299 160.26636 69.718724 30.912850 13.922207 6.1818060 2.7572586 1.2508234 .54006581 .23437554 a9590407
DO05216 XI021671 .0110115 .0422029 .1354528 .3183446 .4294664 .2222921 .0236269 XI025289 -.0007701 .0005160 -JO02593 .0000682
(10 511 (12 $13 514 515 $16 517 518
.0013300 .0055371 .0277634 XI937262 .2377399 .3751001 .3494285 .1701899 .0337037
64 TABLE 36-01.
Kr
Nuclear charge No. of electrons
‘S
Total energy
52 53 54 55 SG 57 58 59 $10 (11 512 513 (14 (15 SIG 517 $18 $19 520
Symmetry Number of Number of Open-shell
36 36
-2752.048526
Cl
( 209, 14p, Qd; 20 < ) species basis functions closed shells occupation
S 20 4 0
P 14 3 0
D 9 1 0
Potential energy
Kinetic energy
Jirial theorem
-5504.OQ1400
2752.042870
-2.OoOOO206
Orbital
IS
28
3s
4s
Energy
-520.16478
-6QQO260
-10.84908
-1.15279
-.OOOOOO9 -.OOO6062 -.0000320 -.0001640 -.0007408 -.OO3OQ76 -.0114405 -.0364544 -.OQ69148 -.1953178 -.2146762 .1560335 .6756211 .33Q6015 6075 189 .0085997 -.0047767 .003OQlO -.0014899 BOO3764
6000003 .0000025 .0000128 6000659 .0002970 JO12458 XI045985 .0147QO5 .0397367 .0834454 .OQ70894 -.08OQ989 -.5177394 -.3343QQ6 6602449 6462610 .0454QOO .0069QO6 -.0032811 .0011217
22663701. 3076752.1 785162.99 200568.64 57459.617 17357.026 5673.5834 2005.9654 766.61285 311.56570 132.53316 57.352472 25.456909 11.256550 4.9516758 2.1760892 .88915053 .41079469 .lQO75254 .08331798
.OOOOO27 .0000198 .0001017 .0005213 .0023463 BOQ7703 .0353924 .1079159 .2555877 .4021676 .2883125 .0458411 .0011980 -.0006929 BOO5235 -.OOO39QO BOO2593 -.0001716 .0000818 -.0000208
-.OOOOOO1 -.OOOOOO8 -.OOOOO41 -.0000210 -.OOOOQ45 -.0003971 -AI014644 -AM47222 -.0126898 -.0268738 -.03 14253 .0265831 .1836806 .1234346 -.2QQO578 -.5397836 .1314280 .6827930 .4047849 .0504200
65 TABLE 36-01.
Kr
‘S
Orbit al Energy $7 f8 f9 510 fll $12 513 Cl4 Cl5 516 517 $18 $19 520
5673.5834 2005.9654 766.61285 311.56570 132.53316 57.352472 25.456909 11.256550 4.9516758 2.1760892 .88915053 .41079469 .19075254 .08331798
( 209, 14p, 9d; 20 < )
2P
3P
(continued)
4P
-63.00906
-8.33110
-0.52404
.0008007 .0033010 .0164481 .0610444 .1852754 .3812930 .3986146 .1334130 JO45938 .0024891 -.0011532 BOO7737 -BOO3829 .0001086
-BOO3262 -.0013490 -.0067897 -.0257492 -.0815639 -. 1793952 -. 1847090 .1662300 .5652608 .3801966 .04X%24 JO06326 -JO02283 .ooO1847
.0000883 BOO3687 .0018413 a070574 .0223230 .0500018 .0503300 -.0584903 -.2060005 -.1479741 .2379777 .4519549 -3770551 .1226395
3d -3.82496
59
SlO (11 512 $13 f14 fl5 SlG 517
BOO3567 .0017096 .0103239 AM29802 .1399714 .3068987 .4011040 .2951795 .0873917
66
TABLE 36-02.
Kr
Nuclear charge No. of electrons
lS
-2752.050641
$2 53 $4 56 SC $7 58 59 $10 $11 (12 $13 514 SLS Cl6 517 (18 $19 520
Symmetry Number of Number of Open-shell
36 36
Total energy
Sl
( 20s, 14p, 9d; 20 < )
Potential energy -5504.087080
species basis functions closed shelhr occupation
S 20 4 0
P 14 3 0
D 9 1 0
Virial theorem
Kinetic energy 2752.036440
-2.OOOOO516
Orbital
1s
2s
38
4s
Energy
-520.16551
69.903 17
-10.84939
-1.15280
-.OOOOOO6 -.OOOOO48 -9000264 -9001208 -0005358 -0021790 -9082069 -.0266894 -.0734442 -.1609652 -.2293413 -.0297889 .5483891 .533 1335 0694585 0083693 -0037024 0020777 -0009329 0002369
.OOOOOO2 .OOOOO19 0000106 0000485 9002149 0008757 0032984 .0107958 .0299786 0677068 .1014204 .0157820 -.3602050 -.5325800 .2642672 .8 168467 .2436069 0001616 0029781 -0003731
25938178. 4140857.5 900263.15 248934.37 73106.490 22741.081 7471.1680 2628.4708 1003.0154 407.75063 174.56502 76.168043 33.879910 15.321441 6.8995940 3.0989419 1.3990768 .61407830 -25436037 .10035599
.OOOOO20 0000153 0000839 .0003840 9016982 0068847 .0255568 .0803136 .2022286 .3649569 .3545205 .1104388 0001665 0024739 -0014746 0008308 -0004949 0002484 -0000992 9000259
-.OOOOOO1 -.oooooo6 -.OOOOO34 -0000155 -.OOOO083 -0002794 -0010494 -0034491 -0095529 -0217972 -.0325888 -0058951 .1259046 .1922057 -.1046187 -5013306 -.2852415 .5007x28 .6643800 .1094092
67 TABLE 36-02. Kr
57 $8 59 Cl0 511 Cl2 513 514 516 SlG 517 518 fl9 520
lS
( 20% 14P, M; 20 5 1
Orbit al
2P
Energy
+3.00979
7471.1680 2628.4708 1003.0154 407.75063 174.56502 76.168043 33.879910 15.321441 6.8995940 3.0989419 1.3990768 .61407830 -25436037 .10035599
JO04981 .0020910 :0106105 .0406943 .1310698 .3110283 .4292973 .2320672 .0269771 XI027569 -.0008151 .0005237 -.0002340 .0000682
3P
(continued)
4P
-8.33141
-0.52406
-JO02033 -.0008506 -a043755 -.0169768 -.0569066 -.1422168 -.2102014 -.0077089 .4390274 .5176984 .1504040 .0058050 .0009580 -a001344
.0000554 .0002303 .0011951 .0046170 .0156416 .0391709 .0590009 -I@48242 -.1498615 -.2112156 .0187259 .4228646 .5085376 .2038459
3d -3.82516
510 211 512 $13 $14 $15 SlG 517 518
XI013046 .0054823 .0272772 a934764 .2356785 .3734707 .3554616 .1649861 .0298766
68 TABLE 37-01.
Rb
Nuclear charge No. of electrons
%J
( 228, 14p, 9d; 22 5 ) Symmetry Number of Number of Open-shell
37 37
species basis functions closed shells occupation
S 22 4 1
P 14 3 0
D 9 1 0
Coupling coefficients K;”
= -l.oooooooO
Total energy -2938.354072
Energy
-551.45699
-75.04919
-12.13302
-9000028 -9000203 -9001043 -9004619 -.0018769 -.0070129 -.0228046 -9634868 -. 1448403 -.2291091 -9917637 .4478527 .5937342 .1390162 9052954 9000809 6004004 -9004111 9003518 -9002491 9000709 -9000208
9000011 9000082 9000423 9001870 9007609 9028454 9092975 .0261190 9610933 .1014497 9453573 -.2795854 -.5577143 .0263576 .7903575 .4179973 .0128118 9065426 -9048948 9035128 -.0010031 9002927
.14046953
.08447328 .03232759 .01462352
s5
SG h (8 s9 510 511 $12 513 04 $16 Cl0 517
$21 522
-290000242
3s
520
54
Virial theorem
2938.346950
2s
519
53
Kinetic energy
18
;18
52
-5876.701020
Orbital 8533616.7 1337313.6 313372.88 88082.839 27195.888 8954.0927 3168.1678 1213.4306 493.95688 210.29736 91.495421 41.067202 19.046201 8.8135312 4.0870321 1.9047425 .81820584 34836425
51
Potential energy
6000088 9000643 9003308 .0014606 9059194 .0218310 9689072 .1773961 .3411912 .3786917 .1476369 9030683 .0036130 -9022880 9013968 -9008551 6004804 -9002995 9002649 -9001814 9000505 -9000148
4s
-1.52342 -.OOOOOO4 -.OOOOO28 -.OOoO143 -9000631 -9002572 -9009608 -XI031469 -9088363 -.0208052 -.0346747 -.0161492 .1023265 .2143181 -.0109465 -.4503344 -.4645111 .4393541 .7729365 .1551631 -.0104230 6004130 JO05099
58
-0.13780 .OOOOOO1 .OOOOoO6 .OOOOO30 9000133 9000542 6002021 9006628 9018585 9043869 907293 1 9034572 -.0218339 -9454714 .0016115 .1025888 .1089031 -.1184219 -.2634428 -.2594376 .1160377 .7030670 .4162180
69
TABLE 37-01. Rb
Orbital Energy SG 57 58 59 510 511 512 513 514 515 SlG 517 518 510
8954.0927 3168.1678 1213.4306 493.95688 210.29736 91.495421 41.067202 19.046201 8.8135312 4.0870321 1.9047425 .81820584 .34836425 .14046953
2S
( 228, 14p, 9d; 22 g )
2P -67.90599 .0004015 .0016663 II085024 .0332493 .1121030 .2794805 .4189146 .2770363 .0522096 .0022302 .0000424 -.0000305 .ooooo9o
(continued)
3P
4P
3a
-9.48750
-0.80996
-4.73210
-.0001659 -SKI06856 -.0035458 -.0139921 -.0489753 -.1281824 -.2074181 -.0739830 .3395247 .5446549 .2418692 .0177882 XI007274 -.0001218
.0000498 .0002034 .0010657 a041737 .0148007 .0387137 .0641727 .0172879 -.1273458 -.2379309 -xl662059 .3994769 .5582415 .2063315
so ho 511 (12 513 514 (15 $16 517
.0010251 JO43895 .0227904 .0779578 .2029726 .3473385 .3654651 .2110209 .0469631
70 TABLE 38-01.
Sr
Nuclear charge No. of electrons
Total energy -3131.542108
S-1 52 53 54 55 SC, 57 f8 CQ (10 511 512 513 514 Cl5 510 s-17 518 (19 520 521 f22
1s
( 22s, 14p, 9d; 22 5 )
Symmetry Number of Number of Open-shell
38 38
Potential
energy
species basis functions closed shells occupation
Kinetic energy
Vi&l
3131.516290
-6263.058400
Orbital
1s
2s
3s
Energy
-583.68821
-80.39117
-13.47500
8901777.5 1512070.9 384714.71 108272.83 32550.834 10421.048 3618.2551 1375.2355 561.32782 242.11941 107.65127 48.653835 22.379460 10.147791 4.6431569 2.1671734 94783141 .43201492 .18499063 .10051273 II4186605 .01951986
s 22 5 0
.OOOOO88 -.OOOOO28 .0000550 -.0000174 .0002661 -.0000842 .0012280 -.0003888 .0051942 -.0016516 .0198274 -.0063676 .0637482 -.0211025 .1660356 -.0589780 .3235705 -.1353209 .3801194 -.2195564 .1762546 -.1320021 .0106076 .3654245 .0028246 MO8213 -.0018393 .1882058 .0011970 ml26428 -.0008082 .0027667 .0005082 -.0010939 -.0003352 a005155 .0002471 -.0003831 -.0001566 JO02324 .0000550 -.0000801 -.0000158 .0000228
P 14 3 0
D 9 1 0
theorem
-2.WOOO825
48 -1.89663
.OOOOOll -.OOOOOO4 .OOOOO71 -.OOOOO25 .0000344 -.0000122 .0001590 -.0000565 .0006750 -.0002403 .0026082 -JO09270 a086689 -.0030890 .0244879 -.0087181 .0573459 -.0205612 a977935 -.0351428 XI638013 -.0237572 -.2189849 .0841894 -.5783091 .2326817 -.0757175 .0356260 .7916868 -.4716110 .4597038 -.5177100 .0208986 .4072978 XI055681 .7965138 -a031942 .1819034 .0021881 -.0141486 -.0007838 .0032061 a002264 -.0007100
58 -0.17831 .OOOOOO1 .OOOOOO7 .OOOOO32 .0000145 .OOoO620 .0002388 .0007968 JO22456 .0053105 JO90526 .0062065 -.0220427 -II606240 -.0104048 .1326675 .1518439 -.1368187 -.3630513 -.3025412 .3086302 .6914811 .3162259
71
TABLE 38-01. Sr
lS
Orbit al
fG f7 fS f9
fl0 fll 512 513 514 516 f1G 517 518 fl9
( 229, 14p, 9d; 22 5 )
2P
3P
(continued)
4P
Energy
-72.99640
-10.69994
-1.09799
10421.048 3618.2551 1375.2355 561.32782 242.11941 107.65127 48.653835 22.379460 10.147791 4.6431569 2.1671734 94783141 .43201492 .18499063
AI003414 .0014957 AI075688 .0296298 AI977223 -2486891 .4114913 .3162484 a698329 .0018972 BOO7977 -.0001936 .0000733 -.0000193
-.0001427 -BOO6225 -.0031914 -.0125941 -a430413 -.1145361 -.2049854 -.1135609 .3085713 .5622073 .2605218 .0222318 .0002161 -.0000188
.0000461 BOO1983 .0010332 .0040332 .0140067 .0371279 AI682854 .0327932 -. 1258027 -.2656772 -.0826112 .4032717 .5493036 .2120331
3d -5.69439
SQ
fl0 511 512 513 514 515 f1G 517
JO09199 .0036479 .0192672 .0680059 .1926178 .3523108 .3761039 .2139245 XI468394
72
TABLE 39-01.
Y
Nuclear charge No. of electrons
2D
( 229, 14p, 12d; 22 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
39 39
S 22 5 0
P 14 3 0
D 12 1 1
Coupling coefficients KY
= -1.BOOOOOO0
KFi
Total energy
Potential energy
-3331.680284
(1 s2 53 54 SE, 56 57 58 59 $10 $11 512 513 514 516 (16 $17 (1s Cl0 $20 521 522
= 0.05714286
-6663.352520
KY
= 0.05714286
Kinetic energy
Virial theorem
3331.672230
-2.OOOOO242
Orbit al
1s
2s
3s
4s
5s
Energy
-616.74900
-85.81079
-14.75865
-2.16864
-0.lQ601
-.0000023 -6000162 -6000823 -.0003820 -6016179 -.0062124 -.0205568 -.0573957 -.1324610 -.2187182 -. 1409857 .3533341 6496438 .1934625 6027478 .0026557 -.00103QQ BOO3757 -.OOO2OQ6 .OOO17QO -.0001728 .0000669
.OOOOO10 .OoOOO67 .0000339 BOO1575 6006668 AI025656 .0085151 .0240210 .0565749 .OQ80711 MB6942 -.2129878 -.5876192 -.0865485 .8142227 .4524581 .0106951 .OOQOlQQ -.0039161 .0037143 -JO36356 .0014171
11168391. 1739037.9 424231.07 116314.48 34965.395 11195.110 3QOO.1800 1484.6770 607.60492 261.86895 116.37714 52.465265 24.0003Q4 10.841208 4.9560011 2.2838001 1.0396700 .46195169 .lQO69358 XI6805543 .03934846 .02591013
.OOoOO73 .0000510 .0002595 .0012042 .0050749 .0193110 .0619851 .1617010 .3178252 .3830342 .183QO23 .0127066 6024657 -.0016183 .0010452 -6007179 6004357 -.0002402 .0001308 -.0001194 .0001165 -.0000453
-.OOOOOO4 -.OOOOO25 -.0000125 -.0000579 -.0002456 -.OOOQ434 -.0031401 -.0088471 -.0364571 -.0264866 .084Q458 .2450759 SK34886 -.51482Q4 -.5443683 .4971204 .7973489 .1288880 -.0113166 .0086305 -.0029129
.OOOOOO1 .OOOOOO6 .OOOOO33 .0000153 .0000653 .0002500 .0008347 .0023438 .0055929 .OOQ6453 .0071938 -.0231059 -.0654119 -.0140663 .1528732 .1606319 -.1629164 -.4344978 -. 1395985 .686OQO4 .0487346 .a930346
73 TABLE 39-01. Y
2D
( 22s, 14p, 12d; 22 5 )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-78.16428
-11.85392
-1.30096
-6.59923
-0.24978
.0003305 AI014436 .0072738 .0285412 a949204 .2441475 .4123613 .3224607 .0710226 .0020420 .0006418 -BOO1347 .0000330 -.OOOOO87
-a001397 -a006067 -.0031028 -.0122505 -.0422613 -.1135212 -.2078171 -.1186375 .3116449 .5728776 .2517646 .0153948 .0022381 -BOO5203
.0000472 BOO2026 .0010497 .0041107 .0143775 .0385760 .0723626 .0364045 -.1353587 -.2852582 -.0784386 .4495154 .5599359 MO3649
$0
11195.110 $7 3900.1800 (8 1484.6770 (9 607.60492
.19069358
520
AM805543
.0009020 AI035761 (10 .0191x8 (11 .0684529 (12 .1970817 513 .3589534 (14 .3808705 Cl5 .202 1439 516 .0353363 517 .0021667 S-18 -.0001450 510 .0000916 520 59
-.0001966 -BOO7693 -.0041808 -.0149463 -.0438025 -.0774476 -.0763331 .0155942 .2044927 .3719817 .4292032 .2259811
74 TABLE 39-02.
Y
Nuclear charge No. of electrons
2D
( 23s, 16p, 13d; 23 $ ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
39 39
S 23 5 0
P 16 3 0
D 13 1 1
Coupling coefficients KY
= -1.BOOOOOO0
K2(id = 0.05714286
K4& = 0.05714286
Total energy
Potential energy
Kinetic energy
-3331.683046
51 52 53 s4 55 SG 57 $8 59 $10 $11 $12 513 514 05 516 517 518 510 520 $21 522 523
6663.364340
Orbital
1s
2s
3s
Energy
-616.74905
-85.81074
-14.75870
-.ooooO25 -9000196 -9001047 -9004587 -.0017607 -9059500 -.0176101 -9452436 -.1018531 -.1852010 -. 1979312 .1030223 .5955317 .4261436 9488150 9073972 -9034913 .0021704 -9012129 9005512 -9003183 9002381 -9001023
.OooOO10 .OOOOO81 9000431 9001891 9007255 9024583 .0072888 .0189110 9431696 .08 16630 9926380 -.0550555 -4421642 -.4558979 .3441216 .7789248 .2321714 9041886 6031316 -9006164 9003615 -9002593 9001102
10464368. 1568175.6 354405.43 98449.537 31080.218 10817.290 4119.2176 1701.7714 746.55088 338.09901 155.91066 72.234465 34.098350 16.267161 7.7874176 3.7633120 1.8211912 .88912709 .41450599 .17500078 96564984 .02931888 .01791289
9000079 9000618 9003301 9014452 9055203 .0184833 .0532288 .1292806 .2567177 .3651689 .2640407 .0532507 9009641 9000138 9001197 -.0002005 9001333 -6000811 9000440 -9000201 9000116 -9000086 9000037
Virial theorem
3331.681290
-2.OOOOOO53
4s -2.16869
-.OOOOOO4 -.OOOoO30 -.0000159 -9000696 -9002668 -.OoO9O57 -.0026811 -9069853 -.0159313 -.0304800 -.0346390 .0205795 .1819894 .1954567 -. 1666869 -6091802 -.2977664 .6361634 .6799841 9903297 -.0062062 9036359 -9014313
5s -0.19603 .OOWOOl .OOOOOO8 9000042 6000185 .OQoO707 9002407 9007105 9018582 9042194 .0081330 9091416 -9052946 -9494855 -.0519685 9433678 .1872831 .0798612 -.2112457 -.4206991 -.0757451 .6747907 .4364089 .0972930
75 TABLE 39-02. Y
Orbital Energy
2D
( 23s, 16p, 13d; 23 g )
2P
-78.16428 -11.85398
31080.218 .0000561 10817.290 XI002454 4119.2176 .0012856 1701.7714 .0052063 746.55088 .0193272 338.09901 a625894 155.91066 .1719232 72.234465 .3424915 34.098350 .3869497 16.267161 .1747180 7.7874176 .0184071 3.7633120 XI023255 517 1.8211912 -JO07429 518 .88912709 .0004642 519 .41450599 -.0002050 520 .17500078 .0000522 521 a6564984
c5 cc c7
3P
(continued)
3d
4P -1.30101
-.0000236 .OOOOO79 -.0001034 .0000347 -.0005430 .0001826 -.0022089 .0007430 -XI082903 .0027938 -.0274584 XI092838 -.0785875 .0267415 -.X%6046 .0572918 -.1924740 a663901 .0597813 -.0330284 .4566139 -.2032498 .4733220 -.2510543 .1342351 .0578261 .0066944 .4838441 .0008842 .4952186 -.0001468 .1252387
59 510 511 512 513 (14 515 SIG 517 518 519 bo 521
4d
-6.59926
-0.24985
a005645 .0019697 .0105687 a400620 .1216437 .2624279 .3676285 .3139153 .1294581 .0188528 .0015123 -.0001159 .0000710
-.0001223 -.0004262 -HI22987 -a087417 -.0268604 -.0578722 -.0777962 -.0541407 .0592661 .2199373 .3720111 .4024913 .2038485
76 TABLE 40-01.
Zr
Nuclear charge No. of electrons
5F
( 228, 14p, 12d; 22 5 ) S 22 4 1
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
40 40
P 14 3 0
D 12 1 3
Coupling coefficients KI;” = -l.oooooooO K,dd = -0.46666667 K;li = -0.2OOOOOO0
Total energy -3539.004602
51 fz $3 54 s5 SG 57 58 SQ 510 $11 512 513 514 515 (16 517 SlS $19 520 521 522
= -0.07891156
K$l
Potential energy -7078.000460
Orbital
1s
Energy
-650.59381
10310803. 1685663.2 418537.42 116101.64 34570.137 11081.481 3834.9572 1455.0204 592.79760 254.65024 112.51099 50.476594 22.966894 10.333298 4.7024836 2.1294126 .98228075 .43570293 .18298224 .06990594 .0379243 1 .02532578
Kikf = -0.01541950
.OOOOO84 6000560 9002752 JO12975 .0054786 .0208785 9673400 .1740254 .3344875 .3776151 .1588446 .0064853 6027862 -.0018149 9011432 -9007794 9004917 -.0002773 .0001585 -.0001308 .0001213 -9000507
Kinetic energy
Vi&l
3538.995860
theorem
-290000247
2s
3s
4s
5s
-91.26066
-15.93750
-2.30633
-0.20526
-9000027 -9000178 -.0000875 -.0004127 -.0017506 -6067406 -.0224444 -.0624650 -.1425711 -.2254995 -.1107860 .4295672 .6221600 -1386337 .0044794 -9008785 SUM9774 -9007647 9004436 -9003812 .0003546 -.0001498
6000011 .OOoOO74 6000363 .0001714 9007272 .0028046 6093764 .0263620 9616058 .1024707 .0555187 -.2729218 -.5999920 6600954 .8711257 .3344757 -9047246 .0089172 -.0038756 6031479 -.0029154 .0012043
-.OOOOOO4 -6000028 -.0000137 -6000643 -.0002737 -.0010521 -.0035337 -.0099031 -.0233997 -.0388195 -.0224162 .1128557 .2565446 -.0200920 -.6329643 -.4191579 .7030870 .6593005 .0743055 -JO28968 -.0011337 -.0010083
.OOOOOO1 .OOOOOO7 .OOOOO35 .0000165 .0000704 6002702 6009095 JO25427 6060336 9099620 II058984 -.0296081 -.0666746 .0036290 .1831411 .1209824 -.2436191 -.3884164 -9696454 6454002 .1927666 .3624796
77 TABLE 40-01. Zr
Orbital Energy
&F
(228, 14p, 12d; 22 5 )
2P
3P
-83.36264 -12.90329
(continued)
-1.38672
11081.481 BOO3706 -JO01583 .0000548 3834.9572 am355 -.0006945 .0002381 1455.0204 JO82671 -.0035651 .0012353 592.79760 .0323965 -.0140764 JO48499 254.65024 .1068040 -It482527 .0168304 112.51090 .2682103 -. 1269836 AI443635 50.476594 .4244999 -.2178087 .0778523 22.966894 .2904743 -.0799399 .0216092 10.333298 .0499194 .3856695 -. 1739160 cl5 4.7024836 .0021066 .5655507 -.3009912 cla 2.1294126 -BOO2546 .1839622 .0190241 517 .98228075 .0002792 AI039565 .5353239 518 .43570293 -.0001564 Xl025244 .4798396 $19 .18298224 .0000422 -BOO5224 .1099246 520 Am90594 cc c7 (8
3d
4P
59 SIO 511 $12 513 514 $15 (16 517 (18 (19 520
4d
-7.40080
-0.25008
.0010880 JO44165 .0231033 .0819069 .2252312 .3831367 .3687859 .1575597 .0162372 JO26774 -BOO7270 JO02748
-BOO2423 -.0009849 -JO51765 -.0185053 -.0513766 -.0848687 -.0702741 .0556679 .2510813 .3771090 .3752699 .2103224
78 TABLE 40-02.
Zr
Nuclear charge No. of electrons
“F
( 23s, lQp, 13d; 23 5 ) Symmetry Number of Number of Open-shell
40 40
species basis functions closed shells occupation
S 23 4 1
P 16 3 0
D 13 1 3
Coupling coefficients K$’ = -l.oooooooO Kp =-046666667 KiJ = -0:2OOO9000
Total energy -3539.008247
Sl s-2 a 54 56 56 h 58 5Q 510 (11 512 513 514 515 SlG 517 $18 $19 s20 521 522 523
KY = -0.07891156
Potential energy -7078.013760
Kdi 4 = -0.01541950
Kinetic energy
Virial theorem
3539.005510
-290000077
Orbit al
1s
2s
3s
4s
58
Energy
-650.59440
-91.26116
-15.93807
-2.30688
-0.20554
-9000027 -9000214 -6001146 -9004999 -.0019144 -9064499 -.0189706 -6485440 -.1091238 -.1945270 -.1885245 .1609425 .6238929 .3708379 .0296787 .0074403 -9037836 .0021681 -.0011788 6005531 -BOO3649 .OOO4OO9 -9002308
.OOoOO11 .OOOOO89 .0000476 6002077 .0007950 9026856 .0079157 .0204641 9467161 .0868611 .0898454 -.0896573
10290034. 1538938.1 347447.09 96699.248 30592.763 10663.323 4070.3245 1684.7248 737.24828 331.93191 152.06157 70.218737 33.109464 15.715125 7.5247514 3.6685044 1.7801715 .86531917 .40059396 .16704819 66246848 .02852011 .02127502
.OOOOO86 .0000675 9003604 .0015712 9059864 .0199696 .0570547 .1375288 .2704727 .3709282 .2440400 .0394003 9015207 -900797 1 9006678 -.0005729 AI003774 -9002222 .0001145 -.0000545 9000355 -9000392 9600225
-9OOOoO4 -9000033 -9000179 -600078 1 -9002985 -6010098 -9029745 -.0077139 -.0176260 -.0330955 -.0344728 .0351078 .2075588 .1782303 -.4MKK315 -.2437626 .4652686 -.6593986 .7423227 -.1508829 .1652286 .7440601 .0040987 .5674746 9011618 BOO1693 .0532988 -.0001288 -9035457 BOO1352 -.0910617 -.OCNIO874 -9004319
.OOOOWl .OOoOoO9 9000046 6000201 9000767 6002599 6007641 .0019874 6045271 Xl085507 9088326 -9089331 -6546454 -9461494 9637226 .1982615 .0319648 -.2573461 -.3809951 .0025149 .7277668 2974028 .1383130
79
TABLE 40-02. Zr
$6 gG g7 (8 $9 (10 Sll
cl2 213
cl4 515 (1~ 517 518 I19 520 (21
bF
(continued)
( 23s, 16p, 13d; 23 5 )
Orbital
2P
3P
4P
3d
4d
Energy
-83.36319
-12.99388
-1.38725
-7.40134
-0.25036
.0000632 BOO2758 .0014330 a057972 .0215938 .0701710 .1895976 .3613097 .3746360 .1466OO4 .0114505 .0022262 -.0008535 .ooo4645 -.0002040 .ooOO490
-.0000268 -.ocro1175 -.0006107 -Xl024889 -JO93613 -.0312274
.oooo092 .oooO406 .0002100 .0008604 JO32295 .0108497 .0306988 a635429 a639729 -.0565132 -.2336516 -.2378366 .1457412 .5293832 .4289902 .0872039
.0006714 AI023722 .0127595 .0471909 .1403043 .2882432 .3744321 .2861469 B998452 .0106753 .0010837 -.cm1159 .0000768
-.0001500 -BOO5258 -XI028617 -.0105843 -.0319870 -.0651107 -.0808795 -AI416585 XI949326 .2555725 .3723567 .3731985 .1792754
30592.763 10663.323 4070.3245 1684.7248 737.24828 331.93191 152.66157 70.218737 33.109464 15.715125 7.5247514 3.6685044 1.7801715 .86531917 A0059396 .16704819 .O6246848
-. 1794322 -.1828789 .1140736 .4965509 .4311868 a976405 .0038214 .ooo5931 -.0000215
59 Cl0 511 512 Cl3 Cl4
80 TABLE 41-01.
Nb
Nuclear charge No. of electrons
( 228, 14p, 12d; 22 < )
eD
S 22 4 1
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
41 41
P 14 3 0
D 12 1 4
Coupling coefficients K;* = -l.oooooooO K,M = -0.3OO00000 Kad 2 = -0.2OO00000
Total energy -3753.592883
51 52 53 54
SG SG
$7 5s 59 510 511 (12 513 514 $15 cl6 517
518 $19 520 521 522
= -0.05OOOOOO Kff
KY
Potential energy
= -O.~~OOOOOO
Kinetic energy
-7507.176320
Virial theorem
3753.583430
-2.OOOOO252
Orbital
1s
2s
3s
4s
5s
Energy
-685.44352
-96.97454
-17.24666
-2.53709
-0.21538
-.OOOOO23 -0000164 -0000875 -0003Q62 -0016883 -0064344 -.0213858 -.05QQo30 -. 1377597 -.2231674 -. 1277543 .3928856 .6382303 .1643249 0033860 0006383 0000434 -0002340 0001307 -0001147 .OOOOQ41 -.0000380
.OOOOO10 .OOOOO68 0000366 0001658 0007064 0026973 008QQ61 .0254616 .0598614 .1019575 0638948 -.2470725 -6061263 -0083185 .8700061 .3749788 -0032547 0099225 -0041984 0032445 -0027108 .0010259
11823269. 1978107.5 451145.65 125140.80 37477.305 12048.027 4196.1197 1592.3798 649.37170 279.27682 123.79233 55.732695 25.452240 11.495731 5.2555271 2.3959811 1.1195031 .493912Q6 .20294235 .07702735 04057574 .0251QOQl
.OOOOO72 0000514 0002744 0012433 0052723 .OlQQO23 0641251 el673461 .3258QQ3 .3812479 .1720076 OOQ4480 0026308 -0017385 0011094 -0007656 0004743 -0002532 0001386 -0001072 0000894 -0000342
-.OOOOOO4 -.OOOOO26 -0000141 -0000636 -0002717 -0010345 -0034657 -.0097801 -.0232364 -.0395082 -.0261535 .1043177 .2651439 .0132945 -.6352036 -.4759154 .6921666 .6884314 .0813164 -0052193 -0002682 -0014927
.OOOOOO1 .OOOOOO7
.0008939
0025162 .0101592 0068854 -.0274693 -0690880 -0054022 .1844754 .1391558 -.241QQO3 -.4004706 -.0565858 .6X0036 .2Q46642 .2806527
81
TABLE 41-01. Nb
Orbital Energy SG 12048.027 4196.1197 57 1592.3798 58 649.37170 29 279.27682 510 123.79233 511 55.732695 512 25.452240 513 11.495731 f14 5.2555271 fib 2.3959811 f1G 1.1195031 517 .49391296 fl8 .20294235 519 .07702735 $20
“D
( 228, 14p, 12d; 22 5 )
2P --88.82279
3P
4P
3d
4d
-14.08101
-1.55663
-8.32891
-0.30041
.0010285 a041515 .0218789 .0781430 .2187078 .3807088 .3740306 .1615036 .0169363 AI027528 -.ooo7117 XI002683
-JO02521 -.0010213 -xl053999 -.0194727 -.0550429 -a933477 -.0784663 .0596053 .2727948 .4041565 3626645 .1622443
-.0001506 .0015281 -.0006553 Jo77559 -a033744 .0304827 -.0133648 .1010835 -.0460181 .2569173 -.1225269 .4195743 -.2168866 .3055142 -SK@4734 .0588610 .3608641 .0019605 .5770112 .OOOO6O7 .2014586 .0001041 .0054704 - -.0000842 .0027928 .0000196 -a005355 .ooo3492
(continued)
.0000536 .0002311 .0012023 a047360 .0165050 a440303 .0797396 .0302336 -. 1688769 -.3153583 -.0022058 .5356096 .4946413 .1099048
f9 510
511 f12 fl3 514 515 SIG 517 518 f19 520
82 TABLE 41-02.
Nb
Nuclear charge No. of electrons
GD
( 23s, 10p, 13d; 23 $ ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
41 41
S 23 4 1
P 16 3 0
D 13 1 4
Coupling coefficients
K”” = -1.OOOWOOO K$ =-03OOOOOO0 K;”
Kt1 = -0~05~
Kf
= -0.05O00000
= -0.2OOOOOO0 ’
Total energy -3753.596265
21 52 53 54 25 SG
57 58
$9 510 511 512 513 514 515
Potential energy -7507.188930
Kinetic energy 3753.592670
Orbital
1s
2s
3s
Energy
-685.44392
-96.97482
-17.24702
-0000024 -0000189 -0001049 -0004664 -0017878 -.0060134 -.0179480 -.0471292 -.1072859 -.1879732 -.1931916 .1178234 .6129334 .4081605 .0387121 0073551 -0035434 -0019924 -0010998 0005038 -0002403 0000944 -0000198
.OOOOO10 .OOOOO79 0000439 0001952 0007479 0025218 0075430 .0200011 0462419 .0844006 0922889 -0650012 -.4714779 -.4472418 .4242753 .7800225 .1742604 0003994 0023680 -0004425 0001776 -0000822 0000144
12182794. 1807234.3 398498.53 108598.48 34098.671 11879.970 4521.0190 1849.3774 799.27769 361.03799 168.59846 78.855749 36.990845 17.498732 8.3541121 4.0309165 1.9002480 .89311428 .40224841 .16763313
06472807 .02671841 00773512
.OOOOO74 0000594 0003292 0014635 0055777 .0186076 .0539471 .1339372 .2667269 .3638805 .2522930 .0510774 0001611 0005370 -0003020 .0001040 -0000639 0000376 -0000168 .OOOOO79 -.OOOOO37 .OOOOO15 -0000003
Vi&l
theorem
-2.oooooo96
4s
-2.53741 -.OOOOOO4 -.OOOOO30 -0000168 -0000750 -0002870 -0009700 -0028957 -0077140 -.0178159 -.0329380 -.0360304 .0254831 .2043394 .2024144 -.2218618 -.7106172 -.1252154 .8265972 .4956192 .0288734 -0013943 -0026158 0001770
5s -0.21554 OOOOOO1 .OOOOOO8 .OOOOO43 0000193 0000739 0002501 0007455 0019904 0045872 0085213 0092681 -0064946 -.0538064 -.0529892 .0587292 .2122329 .0281738 -.3090255 -.3587912 .0739210 .7367659 .3842494 0031017
83 TABLE 41-02. Nb
Orbital Energy c5 (0 c7 $8 cg cl0 cl1 cl2 cl3 Cl4 515
cl6 517 $18 (19 (20 $21
GD
2P
( 238, 16p, 13d; 23 < )
3P
-88.82313 -14.08138
(continued)
4P -1.55694
34098.671 .OOOo571 -.0000245 .OOOOO87 11879.970 .0002512 -.ooO1081 .0000384 4521.0190 .0013140 -BOO5651 .0002000 AI055206 -xl023925 1849.3774 .0008500 .0207777 -.0090885 799.27769 AI032261 59 361.03799 a660700 -.0296570 .0105930 510 .1745573 -.0815637 168.59846 0292674 Sll .3481665 -.1737314 78.855749 AI632221 512 .3884873 -. 1950318 .0706509 513 36.990845 .1623917 .0875722 -.0474444 Cl4 17.498732 .0151793 .4926347 -.2393484 216 8.3541121 4.0309165 BOl6967 .4544286 -.2585146 SIG 1.9002480 -XI004848 II992513 .1791651 517 BOO2516 AI021588 .5758121 518 .89311428 .40224841 -.0001240 .0008519 .3824941 (19 .16763313 .0000297 -.0000894 a605787 $20 AI6472807 521
3d
4d
-8.32924
-0.30062
.0006461 a022464 .0115401 AI437128 .1348871 .2844184 .3804225 .2960519 .0972520 .0071215 .0012768 -.0003034 -mm 259 .-___
-.0001594 -.0005473 -.(I028579 -.0107948 -.0339452 -.0709477 -.0910338 -a453014 .1240661 .3101216 .3942934 .3221549 .1160162
84 TABLE 42-01.
MO
Nuclear charge No. of electrons
7S
( 229, 14p, 12d; 22 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
42 42
S 22 4 1
P 14 3 0
D 12 1 5
Coupling coefficients
K"" = -l.oooooooO & K;”
= -0.2OOOOOO0 = -0.2OOOOOO0
Total energy -3975.544588
51 52 53 54 s-5 SG 57 ss s9 $10 (11 512 $13 214 $15 516 517 51s (19 (20 (21 522
Kp
= -0.05714286
Potential energy
Kff = -0.05714286
Kinetic energy
-7951.079300
Virial theorem
3975.534710
-2.OOOOO249
Orbit al
1s
2s
3s
4s
5s
Energy
-721.20160
-102.85022
-18.58400
-2.76230
-0.22239
13866572. 2154844.8 525630.49 143732.83 43256.917 13846.178 4821.3870 1833.5938 747.78261 321.37487 142.16298 63.818412 29.159043 13.152845 5.9796892 2.7996702 1.2562819 .55250181 .23334567 69271792 .04923208 .02851634
6000068 9000470 6002397 .0011138 JO46839 .0178932 .0576307 .1525417 .3074489 .3877212 .2016052 .0157287 .0028275 -.0019334 .0013002 -BOO8916 9005327 -9003073 6001809 -.0001367 .0001012 -.0000339
-.OOOOO22 -.0000150 -6000765 -6003556 -.0015022 -6057888 -.0191854 -.0541686 -.1271873 -.2173857 -.1581164 .3267452 6607644 .2123307 .0013259 AI037663 -AI017852 6008236 -9004867 .0003557 -.ooo2668 .0000861
.OOOOOO9 .OOOOO63 9000322 BOO1499 BOO6324 .00244!49 .0081150 .0231817 .0553846 .0996253 .0779477 -. 1989850 -6083918 -.112X48 .8486420 .4340555 .0141801 9055738 -.0021740 .0017117 -.0012720 6004169
-.OOOOoO4 -.OOOOO25 -6000126 -.0000586 -.0002477 -6009553 -6031826 -6090718 -.0218694 -.0393479 -.0320556 .0850902 .2707499 Xl638201 -6089835 -.5395952 .6577086 .7172997 .08 19648 9037587 -.0071816 BOO3293
.OOOOOO1 .OOOOOO6 .OOOOO32 .0000150 9000634 6002441 6008147 6023181 6056072 .0100570 .0083147 -.0221974 -.0702664 -.0182579 .1740621 .1605145 -.2365721 -.3938450 -.0775064 .5084822 .3516551 .3419172
a5 TABLE 42-01.
se 57 58 $9 510 511 512 513 514 $15
MO
'S
( 22s, 14p, 12d; 22 < )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-94.44367
-15.28601
-1.72305
-9.28373
-0.35751
.0002997 .0013102 .0066619 .0264928 .0896276 .2371572 .4113730 -3320754 .0765713 II014867 .0008780 -.0003237 .OOOo992 -.0000346
-.0001300 -.0005685 -a029145 -.0117229 -a409179 -.1136777 -.2127821 -.1322084 .3206665 .5898225 .2282181 .0157587 .0002845 .0001726
.0000474 .0002046 .0010649 IN42426 .0150354 .0417173 .0801884 .0442527 -.1536993 -.3318868 -.0296474 .5423614 .4954267 .1160360
.0008673 JO35442 .019x65 .0707051 .2043456 .3778725 .3828907 .1706597 .0252986 -JO03136 a004745 -.0001439
-.0002315 -a009239 -.0051308 -.0188102 -.0557338 -a992622 -XI907742 .0593843 .2991945 .4118536 .3352867 .1459701
13846.178 4821.3870 1833.5938 747.78261 321.37487 142.16298 63.818412 29.159043 13.152845 5.9796892 2.7996702 1.2562819 .55250181 .23334567 a9271792
50 510 (11 $12 513 Cl4 515 ClG 517 518 S-19 520
TABLE 42-02.
MO
Nuclear charge No. of electrons
( 23s, 16p, 13d; 23 < )
‘S
S 23 4 1
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
42 42
P 16 3 0
D 13 1 5
Coupling coefiicients KG” = - l.oooooooo
= -0.05714286
K,M = -0.2ooooooo Kp K;d = -0.2OOO9009
Total energy -3975.548128
$1 52 $3 54 s5 SG c7 58 (0 ho Sll 512 513 $14 515 (16 $17 518 510 520 521 522 523
KY = -0.05714286
Potential energy -7951.093140
Kinetic energy
Vi&l
3975.545010
theorem
-2.OOOOOO78
Orbital
IS
2s
3s
4s
5s
Energy
-721.20209
-102.85058
-18.58450
-2.76286
-6.22269
13199363. 1971298.9 436018.07 118949.68 37286.743 12965.746 4935.2913 2019.9232 873.45085 395.32309 185.37786 87.229623 41.187978 19.659554 9.4646109 4.6000427 2.1920800 1.0362299 .46659753 .19536347 .07542775 .03139914 60945635
6000071 9000564 9003121 6013881 9053142 .0177592 .0515174 .1285658 .2587127 .3605726 .2633286 9600672 9001843 9998971 -9005409 9002570 -9001599 6000914 -9000433 9900203 -9600095 .oOOOO39 -9OOOOO8
-9009023 -6000180 -9000997 -6004433 -9017061 -9057489 -.0171430 -9451798 -.1033458 -.1835283 -. 1979320 .0832651 .5877382 4444216 .0545001 9072175 -6032494 9018473 -9010376 9004756 -9002301 9909905 -9000198
.OOOOO10 .0900076 9000420 6001868 9007187 6624273 9072538 .0192968 .0448131 .0827767 6948470 -9456657 -4432940 -.4871998 .3386264 .8104641 .2205139 6001654 9038589 -.0010471 9904825 -9992073 9000413
-9990004 -9000030 -9009164 -9000731 -9002808 -9009510 -9028356 -9075816 -.0175773 -.0329131 -.0376667 .0178557 .1955372 .2240139 -. 1745937 -.7216923 -.2139987 .8081832 .5466055 .0409702 -9020043 -9029597 9000979
.9OOOOOl .OOOOOO8 6000942 9000187 6000718 9902435 9007248 6019425 9944927 9084563 9096165 -9044667 -.0511734 -.0582370 9453342 .2134139 .0570308 -.3001029 -.3615795 .0352861 .6735589 .4600650 .0128223
87 TABLE 42-02.
MO
Orbital Energy
7S
( 23s, 16p, 13d; 23 g )
2P
3P
-94.44409 -15.28653
g5 37286.743 .0000534 cc 12965.746 a002359 (7 4935.2913 .0012317 $8 2019.9232 .0051831 $9 873.45085 .0195420 AI622151 (10 395.32309 .1651391 cl1 185.37786 .3353322 cl2 87.229623 cl3 41.187978 .3924134 .1805524 cl4 19.659554 .0203347 cl5 9.4646109 II017674 (16 4.6000427 cl7 2.1920800 -.OUO4461 1.0362290 (18 BOO2325 .46659753 $19 -.0001229 .19536347 (20 .0000280 .07542775 (21
(continued)
3d
4P -1.72359
-.0000231 .OOaoO84 -.0001024 .0000371 -.0005346 BOO1939 -JO22647 JO08225 -JO86223 .0031350 -.0281289 .0102734 -.0777030 .0285554 -. 1681428 AI625547 -.2015266 .0751719 .0539620 -.0344207 .468065 1 -.2322043 .4804884 -.2816176 .1202053 .1427435 .0032706 .5741704 a011649 .4061950 -.0001311 .0704512
SO
510 511 212 213 Cl4 Cl5 $16 517 (18 219 (20 521
4d
-9.28418
-0.35789
.0006080 .0021116 .0107733 a409934 .1271874 .2734901 .3780233 3065082 .1059703 JO87903 .0011825 -BOO3244 .0000965
-.ooO1611 -a005537 -XI028682 -.0108919 -.0344280 -.0736280 -.0977612 -.0539091 .1227058 .3243494 .4027039 .3074806 .1010950
88 TABLE 43-01.
Tc
Nuclear charge No. of electrons
GS
( 229, 14p, 12d; 22 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
43 43
S 22 5 0
P 14 3 0
D 12 1 5
Coupling coefficients &fd = -0.2OOOOOOO
Totirl energy -4204.784536
-758.94272
-109.06971
-20.13164
-3.15194
-0.23109
6.9728450
511 (12 513
516 s-17 ZlS 519 520 521 522
-2.OOOOO221
Energy
Sl5
S-10
Virial theorem
4204.775240
5s
(14
57
Kinetic energy
4s
552676.76 154323.11 46903.074 15123.945 5260.4124 1999.6331 817.43069 353.05104 157.53546 71.543682 33.074414 15.135558
ss 5s
-8409.559770
3s
2232207.9
SG
Potential energy
2s
14288049.
$5
Kfi = -0.05714286
1s
s-2
54
= -0.05714286
Orbit al
K”2
3.3049049 1.5004980 .67106803 .28824808 .11790683 96074963 .03026688
.0000969 9000476 .0002341 9010710 9044517 .0169909 .0551373 .1464541 .2977408 .3860460 .2165396 .0220495 9025087 -.0017054 9011748 -9008262 .00@4977 -9002877 .0001662 -9001119 .0000686 -9000189
-6000022 -9000152 -9000749 -9003427 -9014303 -9055049 -.0183611 -.0519106 -.1221972 -.2122098 -. 1714756 .2712839 6613111 .2624120 9037333 9058996 -9030810 9015847 -.0009322 9006215 -9003805 9001047
.OOOOOO9 .oOOOO65 9000317 9001454 9006062 .0023401 9078177 .0223503 .0535129 9975933 .0846775 -.1627941 -.5883879 -.2235448 .7871445 .5321383 .0281094 9071452 -9030796 9022670 -.0014024 9003888
-.oOOOOO4 -9000026 -.0000127 -9000580 -9002423 -9009341 -9031289 -9089373 -.0215525 -.0394164 -.0352758 .0706313 .2673067 .1187405 -.5469836 -.6512641 .5487326 .7973989 .1181820 9015578 -9018546 9007142
6090001 .OOOOOO7 9000032 9000148 9000618 9002380 9007988 9022763 9055122 .0100383 6091350 -.0184571 -9689992 -.0331366 .1563884 .1911026 -. 1924916 -.4012528 -.1351460 .3863556 .4796023 .3569292
TABLE 43-01. Tc
( 22s, 14p, 12d; 22 < )
(continued)
Orbit a.I
2P
3P
4P
3d
4d
Energy
-loo.40597
-16.69937
-2.04098
-10.44447
-0.54376
15123.945 5260.4124 1999.6331 817.43069 353.05104 157.53546 71.543682 512 33.074414 513 15.135558 $14 6.9728450 (15 Zlc, 3.3049049 MOO4980 517 .671O6803 518 .28824808 $19 .1179O683 (20 SC, s-7 58 SQ $10 511
‘S
.OOo2802 m12292 JO62560 .0247931 .0837076 .2220319 .3965680 .349o6o6 m59302 .OO24176 m14144 -Boo5993 mo2189 -moo701
-.OOo1225 .oooo46o -.OOo5383 mo1995 -.OO27572 .OO10365 -.01X%28 JO41226 -.0384485 .0145382 -.107o445 .04o4397 -.2057869 .0797780 -. 1552430 .0557533 .2637295 -.1318807 .5899597 -.3367532 .2781597 -.o94o759 .024ollO .5o9oooo .ooo6141 .5340761 .OOOo876 .1387639
BOO8117 .OO32784 210 .0175294 (11 I%45781 $12 .1889o98 513 .3619O74 514 .3898449 $16 .1924o88 $16 .0325777 517 -.ooo3131 518 BOO6243 $19 5-20 -.OOo1786 29
-BOO2433 -BOO9552 -HI52681 -.0192256 -.0578710 -. 1070698 -. lo63662 .O461780 .3114544 .4414936 .3193089 m73920
90 TABLE 43-02.
Tc
Nuclear charge No. of electrons
%J
( 23s, 16p, 13d; 23 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
43 43
S 23 5 0
P 16 3 0
D 13 1 5
Coupling coefficients -0.2OoOOOOO KY
Kf=
Total energy -4204.787656
Orbital Energy
Cl2
14226665. 2149170.8 480570.86 135627.84 43409.522 15149.590 5747.5449 2356.1501 1024.9442 463.11462 214.87002 100.81162
513
48.297999
Sl 52 53 54 s5 SG
57 58 59 Cl0 511
$14 (15 $16 517 $18 (19 520 (21 522 523
23.540050 11.501067 5.6535190 2.7721896 1.3260509 HI984153
.26243693 .10417019 .04441152 .02016458
= -0.05714286
Potential energy
Kdn = -0.05714286 4
Kinetic energy
-8409.573200
18
-758.04290 a000068 .0000537 .0002873 JO12184 .0046213 .0155956 .0457051 .1143799 .2360967 .3559074 2Q29728 .0793275 .0014579 .0010048 -.0005457 .0002442 -.0001581 .OOoO886 -.0000421 .0000206 -.0000103 .OOOOO52 -.OOOOO16
Virial theorem
4204.785540
2s -109.06975 -.OOOOO22 -.0000172 -.0000919 -.0003900 -.0014850 -.0050537 -.0151656 -.039Q303 -XI922416 -.1739871 -.2OQ1742 .0219886 .5233385 .5064383 &X6792 a060148 -JO13758 .0009254 -.0006385 a002955 -.0001538 .0000786 -.OOoO240
3s -20.13179
-2.oooooo50
4s -3.15215
.OOOOOO9 -.OOOOOO4 .OOOOO73 -.OOOOO29 .0000389 -.0000155 .0001654 -.0000661 a006297 -.0002513 .0021472 -.00085QO JO64578 -.0025775 .0171433 -a068764 .0401565 -.0160768 .0784502 -.0318091 .1000295 -XI405586 -.0118221 a040454 -.3767168 .1686484 -.5365435 .2501387 .1463988 -a386404 .8242349 -.6734845 .3426738 -.4311772 .OOQO556 .6855385 al57506 .6919638 -.0018342 .0871489 .0009854 -a019783 -.0004987 .00057 19 .0001518 -.0001024
5s -0.23122 .OOOOOO1 .OOOOOO7 .OOOOO40 .0000169 .OoOO64O .0002193 .0017570 .004OQ46 -0081499 .0103175 -.0008771 -It440869 -SW6218 .0159822 .1978766 .1220617 -.24X2007 ~3831108 -.0872303 .5210639 .5842720 .1054089
91 TABLE 43-02. Tc
( 23s, 16p, 13d; 23 < )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-100.40607
-16.69954
-2.04118
-10.44459
-0.54392
-.0000195 -.0000854 -JO04546 -.0018942 -a072592 -.0243000
.OOOOO73 .0000317 .0001702 .0007061 Al027223 SQ .OOQ1128 510 .0267367 (11
43409.522 (6 15149.590 57 5747.5449 c8 2356.1501 $9 1024.9442 flu 463.11462 214.87002 gll 512 100.81162 48.297999 513 cl4 23.540050 11.501067 515 I’l‘j 5.6535190 2.7721896 cl7 518 1.3260509 mQ84153 Cl9 .26243693 220 .10417019 521 55
GS
.0000446 .0001954 .0010376 .0043064 .0163315 .0535514 .1495252 .31155OQ .3914638 .2181678 .0351155 .00215Q6 -a0029 10 .0001930 -.0001206 .0000262
-.1561280 -.2060482 -.0116716 .4005703 .5220550 .1797030 .0104754 .0013345 -.0001438
.0798346
-.0066376 -.2017375 -.3135770 .0319324 .5404268 .4785549 .1078001
.0004870 .0017432 .0091998 .0355036 f12 .lOQ1712 513 .2447282 514 .3663831 Sl.5 .32Q8706 510 .1363168 517 .0177933 518 BOO8421 (19 -.0000434 520 .0000240 hl
-.0001436 -.0005171 -XI027284 -.0106124 -.03X+825 -.0744615 -.1068159 -.0776019 0347881 .3277162 .4289515 .2982926 .0761956
TABLE Symmetry species Number of basis functions Number of closed shells Open-shell occupation
Kg
= -0 08571429
K;”
= -0.08571429 ’
Total energy -4441.534381
Sl 52 ss 54
SC, SG $7 sa f9 510 511 512 513 514 516 SlG 517 518 519 520 521 $22
K,dd = -0.01449396
KY
Potential energy -8883.058660
S 22 4 1
P 14 3 0
D 12 1 7
= -0.00283215
Kinetic energy
Virial theorem
4441.524280
-2.OOOOO227
Orbital
1s
2s
3s
4s
5s
Energy
-795.51290
-115.15849
-21.41347
-3.25671
-6.22219
14091449. 2354967.8
.OOOOO70 .0000490 543769.35. .0002572 152463.24 .0011509 46026.234 JO48481 .0183358 14846.296 5160.8639 .0597408 1950.9690 .1580570 .3137735 795.00657 342.56512 .3843855 152.67305 .1915150 69.255617 .0146255 31.885356 .0024633 14.545473 -6016735 .0010950 6.7169672 -6007708 3.0906056 9004807 1.4614197 hi938028 -9002564 9001397 .27154305 -6000961 .10666577 9000611 .05584831 .02732303 -9000164
-6000022 -6000157 -.0000824 -XI003689 -6015613 -.0059564 -.0199899 -.0565440 -.1315118 -.2x%953 -.1497185 .3387330 .6539314 .2065707 6026225 6028529 -6013714 9005145 -6002826 6001843 -6001192 9000299
.OOOOOlO .OOOOO67 6000351 .0001574 9006660 .0025466 6085709 .0245034 .0581667 .1021407 .0756611 -.2129953 -.6143812 -.1085383 .a719713 .4298393 -.0022182 .0125195 -9054244 9037916 -.0024065 9006455
-.OOOOoO4 -9000027 -6000142 -6000633 -6002688 -6010247 -6034648 -6098743 -.0236975 -9415307 -.0323863 6947817 .2823463 6689324 -.6728767 -.5401299 .7140291 .6912434 XI908961 -9045471 6012422 -.0010140
.OOOOOO1 .OOOOOO6 6000034 9000151 6000642 6002441 .0008273 6023524 .0056691 6098932 JO78641 -.0231294 -6682919 -.0188164 .1813151 .1478083 -.2386262 -.3470406 -.0781642 .3815274 .4850022 .3185392
93
TABLE 44-01. Ru
5G
57 (8 $9 510 (11 512 513 514 515 (16 517 <18 Cl9 520
5F
( 22s, 14p, 12d; 22 5 )
Orbital
2P
Energy
-106.23904
14846.296 5160.8639 1950.9690 795.00657 342.56512 152.67305 69.255617 31.885356 14.545473 6.7160672 3.0906056 1.4614197 64938028 .27154305 .x%66577
.0003140 .0013881 .0071024 .0280664 ma37393 .2416747 .4102445 .3248484 .0732126 BO19097 BOO4934 -.0001740 .0000141 -.0000125
(continued)
3P
4P
3d
4d
-17.84832
-2.10086
-11.34294
-0.41246
-BOO1387 -.0006112 -.0031640 -.0126219 -AI436509 -.1180515 -.2168702 -. 1262261 .3285873 .5948113 .2199611 JO67454 a033437 -BOO5621
.0000525 a002294 .0012000 JO47619 .0x6704 a451965 .0850096 .0436225 -. 1676314 -.3511995 -.0081415 .5582302 .4835580 .1059583
.ooo9779 m394-46 .0208163 .0751326 .2136630 .3816898 .3794512 .1567358 .0145089 AI028320 -BOO6280 .0003182
-JO02844 -.0011568 -JO61036 -.0223276 -A%41123 -.1121639 -AI921536 .0879563 .3264823 .4156285 .3065914 .1168072
$9
$10 Sll $12 513 514 515 (16 517 $18 Cl9 520
94
TABLE 44-02.
Ru
Nuclear charge No. of electrons
( 238, 16p, 13d; 23 < )
&F
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
44 44
S 23 4 1
P 16 3 0
D 13 1 7
Coupling coefficients K;” = -1 .oooooooo K,dd = -0 08571429 KG” = -0:08571429
Total energy -4441.537781
51 52 53 54
55 se 57 ss 59 510 s-11 512 513 s-14 216 216 517 (18 $10 s-20 521 522 523
K’“’ 2
=
-0.01449396
Potential energy
KY
= -0.00283215
Kinetic energy
-8883.072690
Vi&d theorem
4441.534910
-2.OOOOOO65
Orbital
1s
2s
3s
4s
5s
Energy
-795.51319
-115.15865
-21.41372
-3.25695
-0.22233
14788507. 2394720.1 544446.68 147260.44 44417.611 14828.076 5485.1107 2236.6366 977.06149 444.35044 208.24925 98.241824 46.527772 22.169445 10.537567 5.0817938 2.3865885 1.1357500 .52890788 .23599513 .09564280 .04870824 62627594
9000067 9000482 9002637 9012231 9049887 .0175262 .0517298 .1264172 .2523852 .3589968 .2695579 9640280 9005220 .6668342 -9005011 .0002362 -9001532 6000981 -6060541 6000295 -6000185 9000119 -6066037
-.OOOOO21 -6000154 -9000845 -9003921 -9016064 -9056946 -.0172633 -.0446020 -. 1007868 -.1821042 -.2008884 9687483 .5812575 .4608124 .0557399 6076525 -9040878 XI626075 -9016485 9008964 -6005739 9003668 -9001154
.OOOOOO9 -.oooooO4 -6000027 6000360 -6000145 .0001673 -9000675 .0006854 -9002759 6024344 -9009825 9073997 -6029800 .0192901 -6078097 9442712 -.0178872 .0830971 -.0340576 9975590 -.0399305 -.0384062 .0152999 -.4412731 .2010830 -.5123371 .2449550 .3601440 -. 1966763 .8281410 -.7958348 .1911215 -.1088150 6005451 .8428188 6026426 .4717050 -.0004164 9449276 9002092 -6025734 -9001103 9005717 -6008745
.OOOOOO1 6006006 6000035 9000161 9000658 9002345 9007105 9018659 9042666 9081522 9095301 -9035994 -9489817 -.0598394 6487050 .2200213 .0202376 -.2994693 -.2872056 -6097579 .4645325 .4350580 .2623255
95
TABLE 44-02. Ru
55 &j g7 58 $_I Cl0 cl1 cl2 g13 514
cl5 cl6 cl7
518 $19 520 521
“F
( 238, 16p, 13d; 23 < )
Orbital
2P
Energy
-106.23928
44417.611 14828.076 5485.1107 2236.6306 977.06149 444.35044 208.24925 98.241824 46.527772 22.109445 10.537567 5.0817938 2.3865885 1.1357500 .52890788 .23599513 AI9564280
.0000472 .0002320 LXX2340 XI051079 .0189043 .0606312 .1622624 .3304981 .3950438 .1874524 .0198939 II020898 -JO08225 .0004410 -BOO2340 .0000585
(continued)
3P
41,
3d
4d
-17.84859
-2.10108
-11.34318
-0.41264
-.0000208 -.0001022 -JO05448 -XI022673 -.0084817 -.0278449 -.0776338 -. 1684368 -.2071161 .05 10505 .4900812 .4775581 .1022843 .0020467 AI010772 -.0000559
.OOOOO78 .0000387 .0002051 .0008579 JO32034 $9 .0105938 510 .0296578 511 a653444 $12
.0006128 .0021111 .0108696 .0412367 .1291952 .2835299 .3914064 2968361 .0877084 .0044Q58 .0016940 -.0003600 BOO1984
-.0001808 -.0006061 -AI032190 -.0120767 -.0388754 -.0842586 -.1124918 -.0440577 .1762133 .3549940 .3682957 .2589901 AI938538
513
-.0349008
$14
-.2894991 .2155015 .5807419 .3508471 .0645236
510 517 518 f19 $20 521
96
TABLE 45-01.
Rh
Nuclear charge No. of electrons
Coupling
Symmetry Number of Number of Open-shell
45 45
K$f
= -0.00663265
= -0.05OOOOOO
Total energy -4685.876296
51 52 53 54 $5 SC s-7 (8 SQ 510 511 s-12 $13 $14 515 SlG b17 518 519 520 s-21 522
S 22 4 1
P 14 3 0
Vial
theorem
species basis functions closed shells occupation
D 12 1 8
coefficients
KI;” = -l.oooooooO K,? = -0.05OOOOOO Kid
( 22s, 14p, 12d; 22 < )
*F
Potential
energy
Kf” = 0.00229592
Kinetic energy 4685.864910
-9371.741210
-2.OOOOO243
Orbital
18
2s
3s
4s
58
Energy
-834.03865
-121.56309
-22.87892
-3.50314
-0.22123
16598539. 2571618.5 618919.41 166285.03 49005.430 15527.556 5380.5448 2058.0505 847.32797 368.64912 165.47462 75.279789 34.757430 15.881532 7.3258019 3.4487385 1.5759169 .69925083 .30190200 .12316796 .06243909 .02987049
.OOOOO64 .0000452 BOO2344 .0011259 .0048203 .0185710 .0595364 .1547534 .3066563 .3815450 .2015575 .0178417 AI024638 -.0017037 .0011496 -BOO7984 .0004827 -BOO2762 .0001590 -.0001030 .OOOO6O5 -.0000161
-.OOOOO21 -.0000145 -.0000753 -.0003615 -JO15548 -.0060442 -.0199607 -.0554213 -. 1281986 -.2156056 -. 1594689 .3092796 .6596872 .2302736 AI022168 .0042060 -.0021519 .0010161 -BOO5908 BOO3744 -BOO2213 .0000574
.OOOOOO9 .OOOOO62 .0000323 .0001552 .0006669 .0026002 .0086045 .0241725 .0569533 .1008209 .0803318 -.1924325 -.6141632 -.1551072 .8561516 .4564799 .0121694 .0082086 -a034730 II023456 -.0013744 BOO3668
-.OOOOOO4 -.OOOOO25 -.0000132 -.0000632 -BOO2724 -.0010592 -AM35203 -JO98617 -.0234812 -.0415130 -.0346529 .0865596 .2858377 .0934648 -km4364 -.5644260 .7037089 .6961483 a0846869 .0034682 -AI026748 .0004011
.OOOOOO1 .OOOOOO6 .OOOOO30 .0000145 .0000624 BOO2423 .0008067 AI022555 BO53900 a094972 AI080524 -.0202485 -X%64658 -.0236732 .1707702 .1490805 -.2302334 -.3201083 -AI957268 .2992984 .4973520 .3895820
97 TABLE
45-01. Rh
Orbital Energy
15527.556 (7 5380.5448 58 2058.0505 50 847.32797
( 228, 14p, 12d; 22 5 )
4F
2P
3P
-112.38557 -19.17888 BOO3172 .0013904 .0069416 .0270636 .0895004 .2328924 .4049469 .3350868 .0819733 a017344 BOO8917 -BOO3914 .0001095 -.0000424
(continued)
3d
4P -2.29043
-.0001408 .0000543 -.0006183 .0002353 -.0031093 .0012001 -.0122792 JO46994 -.0418826 .0162727 -. 1145754 .0445054 -.2147949 .0857062 -.1404177 .0502099 .3112790 -.1614102 .5983188 -.3632714 .2305622 -.0144217 .0142773 .5712585 .0011785 .4727742 .0000370 .1062899
-12.42062
59
s-10 Sll 512 513 514 S-15 $16 s-17 518 519 i-20
.0009571 .0037615 .0198495 .0724753 .2079241 .3817423 .3814891 .1579523 .0196452 .0006390 BOO3820 .0000621
4d -0.44961
-.ooo2925
-.0011322 -.0060982 -.0222580 -a652923 -.1159658 -AI998067 .0941472 3477059 .4074709 .2861752 .1171365
TABLE 45-02.
Rh
Nuclear charge No. of electrons
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
45 45
Coupling coefficients 88 =- l.oooooooO $d = -0.05OOOOOo $d
( 238, 16p, 13d; 23 < )
“F
Kti
= -0.00663265
= -0.05OoOOw
Total energy -4685.879850
51 $2 53 54 55 SG 57 ss Se 510 Cl1 512 513 (14 215 $16 517 518 Cl9 520 521 $22 523
S 23 4 1
P 16 3 0
D 13 1 8
Vi&l
theorem
K4& = 0.00229592
Potential energy
Kinetic energy
-9371.757590
4685.877740
-2.OOOOOO45
Orbital
18
2s
38
5s
Energy
-834.03904
-121.56337
-22.87932
-0.22148
15581052. 2503056.7 581823.29 159532.46 47607.979 15845.942 5829.1473 2367.3061 1037.3784 473.16742 221.43804 104.68967 49.702241 23.656352 11.284409 5.4513874 2.5604009 1.2181534 .57817472 .25918033 .10745835 .05686509 .02896991
.OOOoO67 .0000481 .0002511 .0011775 JO48689 .0171289 .0511596 .1249493 .2481863 .3577527 .2744717 a666792 .0010872 .0006040 -a003373 BOO1247 -.0000815 .oooo541 -.0000293 .0000162 -.OoOO104 .OOOOO63 -.OoOOO17
.OOOOOO9 -.OOOOO21 -.OOoO154 .OOOoO66 .0000346 -.0000806 BOO1623 -.0003782 BOO6738 -.0015702 a023971 -AM55752 .0073676 -.0170885 -a441393 .0191983 a437150 -a989550 .0828795 -. 1807305 a991747 -2031194 .0583951 -.0328569 -.4341996 .5724111 -.5272549 .4727028 AI604848 .3434289 AI076902 .8394163 -XI041852 .1963747 .0004367 .0027584 -.0017944 .0028509 BOO9872 -BOO4463 -.0006497 JO02304 -.0001129 a003974 .0000271 -.0001086
-.OOOOO27 -.0000141 -BOO2746 -.0030030 -.0078688 -.0178742 -.0343957 -a410745 .0x30405 .2005356 .2555140 -.1893018 -.8195197 -. 1003863 .8415242 .4629970 .0557889 -XI069218 .0039800 -.0014546
.OOOODO1 .OoOOo06 .OOOOO32 .0000152 .0000629 a002244 BOO6875 .0018040 a040934 .0079034 XI094172 -.0029436 -XI468860 -.0600232 II451176 .2175135 .0159105 -.2861646 -.2610833 -.0389001 .3792896 .4351518 .3550723
99 TABLE
45-02.
Orbital Energy
(5
co c7 <8 gg cl0 cl1 f12 513 cl4 $15 cl6 cl7 $18 (19 520 (21
Rh
4F
( 238,16p,13d;23 5 )
2P 3P 4P -112.38594 -19.17931 -2.29087
(continued)
3d
4d
-12.42100 a.44996 47607.979 .0000454 -.0000201 .OOOOO77 15845.942 BOO2259 -.0001003 .0000385 5829.1473 AI012106 -.0005385 .0002061 2367.3061 a050374 -.0022523 BOO8654 1037.3784 .0183917 -.0083128 .0031913 s9 .ooo6o49 -BOO1853 473.16742 .0594189 -.0274782 .0106176 510 XI020878 -BOO6243 221.43804 .1598370 -.0770207 .0299x@ 511 .0107740 -.0033141 104.68967 .3262926 -.1674316 AI659880 f12 A3408435 -.0124485 49.702241 .3961171 -.2099035 .0828637 Cl3 .1283449 -AI401567 23.656352 .1930457 .0428720 -.0321562 $14 .2837816 -.0878546 11.284409 .0213159 .4889738 -.2646557 f15 .3937148 -.1176156 5.4513874 .0020737 .4826409 -.2984567 00 .2959041 -.0432264 2.5604009 -BOO8396 .1032636 .2286150 217 .0852406 .1927645 1.2181534 .0004508 .0020188 .5772171 518 .0038557 .3594233 .57817472 -BOO2479 .0011626 .3429206 519 AI018574 .3590351 .25918033 .OOOO6O2 -.0000430 .0676754-520 -.0003208 .2492794 .10745835 .0002313 .0883703 521
100 TABLE 46-01.
Pd
Nuclear charge No. of electrons
lS
-4937.917349
52 53 s-4 s5 SG 57 S-8 SQ S-10 (11 $12 513 514 515 f1G 517 518 519 520
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
46 46
Total energy
51
( 2Os, 15p, 13d; 20 < )
Potential energy -9875.824480
S 20 4 0
P 15 3 0
D 13 2 0
Virial theorem
Kinetic energy 4937.907130
-2.OOOOO207
Orbital
1s
28
3s
4s
Energy
-873.31524
-127.96633
-24.20881
-3.58690
8553762.2 1329108.7 311297.31 83981.601 25203.267 8374.9501 3115.8065 1269.8565 554.16094 252.44571 115.96035 54.037809 25.316302 11.861372 5.6427264 2.5989468 1.2101536 .56105793 .24625856 QQ587166
.0000154 .0001108 .0005887 AI027582 .0112930 .0386924 .1074108 .2350279 .3622457 .3054728 .0831QOl 6004158 .0013956 -.0008450 .0004481 -BOO2754 .0001664 -.0000832 6000322 -.OOOOO74
-.OOOOO49 -.0000356 -.0001893 -.0008893 -&JO36634 -.0128081 -.0372734 -.OQ10580 -.1752702 -.2170418 .0230219 .5684OQ8 .4957678 Al630237 .0072233 -.0039787 .0024105 -.0013655 .0005279 -.0001240
.OOOQo21 .0000154 .0000817 BOO3837 SKI15823 .0055452 .0162520 .0402911 .0802437 .1057368 -.0131824 -.4260402 -.5547729 .3594911 .8533982 .1693114 JO24458 .0008549 .0003671 -.0000870
-.OOOOOOQ -.OOOOO63 -.0000335 -.OQO1574 -BOO6503 -AI022751 -.0066Q66 -.0165806 -.0334469 -.0441080 6047368 A974642 .2718741 -.2039QQ3 -.8577826 -6003617 .8698981 .3956618 .0387691 -BOO7872
101
TABLE 46-01. Pd
ss (6 f7 c8 $9 <1o (11 cl2 cl3 cl4 cl5 flG cl7 $16 $19 520
‘s
(2os,
15p, 13d; 20 < )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-118.53090
-20.37400
-2.32970
-13.36320
-0.33566
-.0000666 -BOO3308 -AI016948 -.0069870 -.0242375 -.0726119 -. 1667709 -.2188118 .0344826 .5078109 .4815571 .0893599 .0018292 BOO7790 .0000899
.0000258 JO01275 BOO6567 .0027008 .0094403 .0283861 .0662638 AI871020 -.0286504 -.2806129 -.2957301 .2860266 .5851703 .3032167 .0532427
.0004473 .0017841 a096119 .0391779 .1270359 .2905652 A065796 .2913882 .0741385 .0018019 .0014335 -AI004780 .0001425
-BOO1362 -BOO5234 -a029294 -.0117642 -.0393394 -.0887777 -. 1203396 -.0318495 .2188391 .3666672 .3390078 .2440485 .1030307
25203.267 8374.9501 3115.8065 1269.8565 554.16094 252.44571 115.96035 54.037809 25.316302 11.861372 5.6427264 2.5989468 1.2101536 .56105793 .24625856 LB587166
a001493 BOO7383 .0037745 .0153790 .0523054 .1503060 .3244241 .4075263 .2046176 .0211703 .0024471 -AI011758 a006284 -.0003341 .0000847
58 59 510 511 $12 513 514 (15 SlG 517 518 519 (20
102 TABLE 46-02.
Pd
Nuclear charge No. of electrons
Coupling
3D
46
-4937.891608
Orbit al Energy
h f4 s5 SG 57 $8 SQ 510 (11 512 $13 (14 515 510 517 518 $19 520 (21 (22 523
S
P
D
23
16
13
4
3
10
1
9
coefficients
Total energy
sz
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
46
K;” = -l.oooooooO Kf = -0.02222222 Kid = -0.02222222
51
( 239, 16p,13d;23 < )
17090811. 2611783.6 621215.12 169252.61 51072.209 16996.788 6234.2567 2524.7479 1103.0835 502.56831 235.39531 111.47148 53.030265 25.306381 12.107568 5.8711374 2.7720049 1.3201747 .62027254 .28193Q63 .11327931 .05876255 .02788QOO
Kp
= 0.00070547 K4dd = 0.00070547
Potential
energy
-9875.777680
1s
2s
Kinetic energy
Virial theorem
4937.886070
38
-2.OOOOO112
4s
-873.48144 -128.13829 -24.38214 -3.75281 .OOOOO65 -.OOOOO21 .OOOOOOQ -.OOOOOO4 .0000475 -.OoOO153 .OOOOO66 -.OOOOO27 .0002451 -.0000788 .0000340 -.0000140 .0011495 -.00036QQ .00015Q6 AI046875 -.0015140 a006534 -.0002691 .0166492 -AI054267 .0023458 -.OOOQ687 .04QQ4OQ -.0166947 .0072375 -AI029823 .1228336 -AI433940 .0189722 -.00785Q6 .2456978 -.OQ77975 .0434354 -.0179565 .3566675 -.17943OQ .0826678 -.0346741 .2782674 -.2046543 .1004264 -XI420770 .0702632 0477425 -.0271149 .0107388 .0011828 .5632015 -.4266257 .lQQ1619 BOO7240 .4836461 -.5407555 .26566Q4 -BOO4205 AI664970 .31QQ587 -.1781856 .0001803 .0074512 .84Q6375 -.8345841 -.0001172 -.003Q603 .2071830 -.1153430 .0000757 .0025580 mOQ843 AM76844 -.0000415 -.0016601 .0030508 .4698331 .OOCNl223 mO88QO -.00054cKl .0516830 -.0000132 -.0005395 AI002780 -.0031602 .OOOOO77 .0003163 -.0001405 .0020864 -.OOOOO20 -.0000810 .0000325 -.0005914
5s -0.22091 .OOOOOO1 .OOOOO31 .Ocm145 .0000591 .0002129 BOO6547 .0017282 .0039427 JO76425 .OOQ2459 -.0022QQl -AM46917 -.0597973 .0404970 .2128602 .0173635 -.2723383 -.25151Q4 -.0378181 .3259208 .5004836 .3344645
103 TABLE 46-02. Pd
( 23s, 16p, 13d; 23 < )
3D
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-118.70171
-20.54638
-2.48377
-13.53413
-0.48993
.ooo5957 .0020661 .0X%381 .0404198 .1272943 .2827875 .3944457 .2958620 .0845610 .0041690 JO18971 -.0001662 JO02447
-XI001893 -II006368 -JO33928 -.0127283 -.0412775 -.0905672 -.1223898 -.0426446 .1997690 .3712227 .3543757 .2396352 .0818418
c6 51072.209 $6 16996.788 c7 6234.2567 $j 2524.7479 c0 1103.0835 cl0 502.56831 511 235.39531 cl2 111.47148 g13 53.030265 cl4 25.306381 cl5 12.107568
.0000434 .0002171 a011706 a049021 .0180095 .0582533 .1570418 .3224408 .3968024 .1986329 .0230549 XI020635 -JO08347 .0004316 -.0002440 .0000599
-.0000194 -.0000970 -.0005243 -.0022069 -II081955 -.0271192 -.0761684 -.1665219 -.2123242 .0337385 .4843936 .4887422 .1069802 JO24870 .0011829 -.0000308
.OOOOO75 .0000378 .0002034 .0008603 .0031896 .0106314 .0299931 .0666031 .0850583 -.0284479
59
510 511 512 513 514 $15
-.3065856 .2264219 .5846753 .3415727 .0655740
$16 517 (18 s19 520 521
104 TABLE 47-01.
Ag
Nuclear charge No. of electrons
2S
( 225, 14p, 12d; 22 $ ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
47 47
S 22 4 1
P 14 3 0
D 12 2 0
Coupling coefficients
K;” = -1.OWOOOOO
Total energy -5197.692806
$1 52 53 54 s5
se 57
ss $9 510 511 512 513 $14 $15
SlG 517 Cl8 $19 520 521 $22
Potential energy -10395.37399
Kinetic energy 5197.681110
Orbital
1s
2s
38
Energy
-913.83468
-134.87782
-25.91710
16271074. 2574088.2 642468.22 180895.52 55389.495 17810.530 6159.5953 2326.6815 944.32493 406.70812 181.85050 82.896215 38.444742 17.694315 8.2347512 3.8955841 1.7973011 .80439550 .35269722 .14710100 .07064816 .03108182
.OOOOO73 .0008494 9002414 9010882 .6045131 .0173955 .0568105 .1518143 .3071186 .3854032 .2038592 .0182612 9025023 -9017467 9011859 -6008251 .0605026 -9002881 9001637 -9000960 9000498 -9000126
Virial theorem
-9000023 -.0000159 -9900778 -9014604 -9056772 -.0190725 -.0543737 -.l.282057 -.2177220 -.1617581 .3055519 .6581874 .2354811 9028643 9041202 -9021634 .0010156 -9005849 9003359 -6001734 .oooo440
.OOOOO10 .Ooow69 9900337 6001521 .0006331 .0024681 6083092 .0239570 .0575691 .1028813 .0825805 -.1931157 -.6197128 -.1685172 .8635535 .4611589 .0117192 .0090991 -9038152 9023359 9003040
-2.OOOOO225
4s -4.00072 -.OOOOOO4 -.OOOOo29 -9000140 -6000632 -9002640 -.0010260 -9034697 -6099746 -.0242277 -6432465 -.0364319 .0890584 .2951888 .1052591 -.6976687 -.5647270 -7231533 6826431 9904340 .0017903 -9005647 6003938
9000133 .0000554 .0902152 9007290 .0020919 9050987 .0090736 .0977614 -.0191134 -9629694 -.0244467 .1656554 .1351910 -.2165959 -.2760095 -.1061388 .2001902 .5346428 .4391503
105 TABLE 47-01. Ag
$j (7
$a $9 glo cl1 cl2 g13 g14 cl5 (16 517 fl8 519 520
2S
( 228, 14p, 12d; 22 c )
(continued)
Orbit al
2P
3P
4P
3d
4d
Energy
-125.18094
-21.94469
-2.67607
-14.67750
-0.53677
-.0001314 -JO05862 -.0030356 -.0123120 -.0425342 -.1164913 -.2173828 -. 1424765 .3115973 HI13058 .2278588 .0137111 .0014904 .0000215
.0000520 a002293 .0012022 .0048418 .0169648 .0465221 .0891391 .0524092 -. 1682298 -.3794826 JO08276 .5815002 .4591215 .1042889
17810.530 6159.5953 2326.6815 944.32493 406.70812 181.85050 82.896215 38.444742 17.694315 8.2347512 3.8955841 1.7973011 JO439550 .35269722 .14710100
mO2920 .0013005 .0066888 .0267686 .0896608 .2332592 .4037158 .3345418 .0830837 .0018527 X08245 -.0003966 -0000996 -.0000423
$9
510 $11 512 513 514 515 $10 217 518 519 520
a009568 -.ooo3089 .0039061 -.0012498 .0204609 -NJ66512 .0745899 -.0243385 .2119154 -.0705608 .3852672 -.1244301 .3782371 -. 1013625 .1488527 .1164346 .0165335 .3677428 Jo04934 .4002938 .0000405 .2633617 .OOOOO10 .1028270
106
TABLE 47-02.
Ag
Nuclear charge No. of electrons
2S
( 239, 16p, 13d; 23 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
47 47
S 23 4 1
P 16 3 0
D 13 2 0
Coupling coefficients
K,“,” = -l.oooooooO
Total energy -5197.696537
Sl h 53 54
55 SG 57
$8 SQ $10 511 f12 513 fl4 515 $16 517 518 $19 $20 521 522 S-23
Potential energy -10395.39000
Kinetic energy 5197.693460
Orbital
1s
2s
3s
Energy
-913.83535
-134.87833
-25.91772
18102926. 2770414.6 661599.20 180971.93 54648.074 18162.384 6638.0735 2679.7182 1169.6753 533.12698 249.95788 118.30149 56.517240 27.018576 12.941651 6.2887484 2.9735206 1.4162273 .67412523 .30639943 .12397705
96283584 .02869985
9000064 6000466 9002382 9011142 9045482 .0162273 9490206 .1210689 .2428728 -3551384 .2821473 .0739318 9010820 9009563 -.0005759 9002841 -9001846 9001197 -9000676 9000354 -.0000202 9000112 -.OOOOO28
Virial theorem
-9000021 -9000150 -9000767 -9003591 -9014712 -9052970 -.0163998 -9427918 -9965232 -.1779990 -.2059498 .0372747 .5537511 .4946726 .0722989 9072349 -.0038245 .0025100 -.0016476 BOO8636 -9005016 9002802 -moo695
.OOOOOO9 .OOOOO65 9000333 9001558 9006382 9023014 .0071467 .0188016 9430879 .0823674 .1015331 -.0214370 -.4187772 -.5539468 .2996884 .8598405 .2149666 .0010843 9032933 -9005860 9002967 -9001463 9000311
-2.OOOOOO59
4s
-4.00136 -.OOOOOO4 -9000027 -9000138 -9000649 -9002654 -9009596 -6029729 -9078645 -.0179817 -.0348887 -9429410 .0083062 .1975488 .2750136 -.1676182 -.a526599 -.1172282 .8438126 .4695359 9602056 -6057029 9037079 -9007670
5s -0.21992 .OOOOOO1 .OOOOOO6 .OOOw29 9000136 9000557 9002016 9006241 9016534 9037756 II073523 9090252 -9016878 -9423806 -.0592380 .0364271 .2078539 .0160755 -.2570722 -.2325656 -.0562480 .2736670 .5225338 .3657404
107 TABLE 47-02. Ag
( 23s, 16p, 13d; 23 5 )
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-125.18153
-21.94534
-2.67670
-14.67810
-0.53728
.0005913 .0020255 .0105676 .0400308 .1260297 .2825323 .3961588 .2958189 .0830089 .0034090 .0014490 -.0064729 .0001392
-ml01922 -.0006401 -JO34489 -.0129214 -XI418635 -.0928538 -. 1259250 -XI419129 .2113084 .3740321 -3482830 .2343025 .0757501
54648.074 18162.384 6638.0735 57 2679.7182 $6 1169.6753 s9 533.12698 510 249.95788 511 118.30149 (12 56.517240 513 27.018576 514 12.941651 Cl5 6.2887484 SlG 2.9735206 $17 1.4162273 (18 .67412523 fl9 s-20 .30639943 .12397705 521 s5
SG
2S
.0000419 .0002088 .0011442 .0047790 .0176870 .0569014 .1549027 .3188491 .3962037 .2050987 .0241770 II024247 -.0010818 .0005734 -.0003184 .0000786
-.0000188 -.oOOO939 -.0005160 -.0021648 -DO81029 -.0266494 -.0756051 -. 1656562 -.2139773 .0246865 .a818075 .4939903 .1095526 .0024858 m13343 -.0000399
.OOOOO74 .m370 .0002028 .0008540 .0031943 .0105737 .0301571 .0670758 .0869551 -.0249133 -.2x%844 -.3149496 .2324010 .5816241 .3389691 II685846
f9
510 $11 $12 513 (14 05 (16 $17 516 $19 $20 $21
108 TABLE 48-01.
Cd
Nuclear charge No. of electrons
Total energy -5465.127915
51 52 53 54 s5 SC 57 58 59 $10 511 512 513 514 $15 $16 517 $18 $19 520 521 (22
‘S
( 228, 14p, 12d; 22 $ )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
48 48
Potential energy
Kinetic energy
-10930.24660
s 22 5 0
P 14 3 0
D 12 2 0
Virial theorem
5465.118650
-2.OOOOO170
Orbital
1s
2s
3s
4s
5s
Energy
-955.31458
-142.00640
-27.70811
-4.45000
-0.26455
17375361. 2769580.9 694752.66 197949.10 60940.564 19666.013 6805.4018 2565.5048 1040.5411 448.34766 201.39938 92.384810 43.087523 19.975397 9.3712946 4.5079988 2.0859234 .93962278 .41731877 .17904722 .08615444 .03847851
6000070 6000475 6002287 .0010181 9042104 .0161912 .0532289 .1437650 .2959976 .3857672 .2208674 .0254479 .0020050 -9013789 9909716 -6007001 6004253 -6002473 6001445 -.0000850 9000432 -.0000109
-.OOOOO23 -.0000153 -.0000738 -9003285 -JO13644 -6052881 -.0178600 -.0512824 -.1221886 -.2126251 -.1765133 .2526470 .6591780 .2814769 6057717 6059369 -.0032502 6016738 -.0009959 6005804 -9002943 9000746
6000010 .OOOOO67 .0000321 .0001433 XI023103 XI78183 .0226925 .0550524 .1005985 .0899715 -. 1570519 -6009043 -.2662310 8029701 .5457222 .0287361 .0086983 -JO37292 6023897 -6012213 .0003119
-.OOOOOO4 -.OOOOO28 -6000136 -.OOOO6O4 -JO02515 -JO09751 -6033112 -JO95944 -.0234822 -6429715 -.0399116 .0730304 .2902692 .1561921 -.6277162 -.6790722 .6316474 .7622339 .1116821 JO36913 -.0019444 .0005986
.OOOOOO1 .OOOOOO7 .OOOOO32 .0000144 6002315 JO07876 6022778 9055957 .0102057 6096246 -.0178005 -.0700804 -6404513 .1690840 -.2144504 -.3506940 -.1292481 .2757015 .5362445 .3979505
TABLE 48-01. Cd
( 229, 14p, 12d; 22 5 )
‘S
(continued)
Orbital
2P
3P
4P
3d
4d
Energy
-132.04655
-23.59671
-3.05299
-16.07147
-0.76320
SG 19666.013 57 6805.4018 63 2565.5048 59 1040.5411 448.34766 510 201.39938 (11 92.384810 512 43.087523 513 19.975397 (14 9.3712946
BOO2648 .0011840 .0061164 .0246458 .0830525 .2182533 .3915229 .3516790 .1009615 .0028333 .0012730 -.0006272 .0001952 -.0000720
.0000483 -.0001198 -a005373 .0002141 -.0027920 .0011265 -.0113997 XI045672 -.0395391 .0160635 -. 1092969 a444531 .0881182 -.2110507 -. 1644028 0638383 .2616192 -. 1454635 .6009050 -.3825343 .2706829 -Hi56739 .5604390 .0224658 .4965925 Xl011666 BOO1289 .1202604
BOO8672 a035449 Cl0 .0185231 511 .0681552 s-12 .1977187 513 .3729469 s14 .3860050 515 .1680214 $16 .0231299 $17 -.0001179 h8 BOO3797 Cl9 -.0001067 (20 59
-.ooo2979 -.0011952 -Xl063986 -.0234868 -.0699465 -.1279276 -.1154321 a977333 .3732943 .4179585 .2567632 a825329
110 TABLE 4802.
Cd
‘S
( 236, Mp, 13d; 23 5 )
Symmetry species Nuclear charge No. of electrons
Total energy -5465.131405
$1 s2 23 (4 s5 SG 57 sa 59 510 511 512 513 514 515 $16 517 518 $19 (20 521 522 223
S
Number of basis functions Number of closed shells Open-shell occupation
48
48
Potential energy
Kinetic energy
-10930.25300
23 5 0
V&l
5465.121570
P 16 3 0
D 13 2 0
theorem
-2.ooooO180
Orbital
18
2s
3s
4s
5s
Energy
-955.31543
-142.00701
-27.70872
-4.45052
-0.26478
21283143. 3363406.6 774645.53 208574.25 63237.319 20942.903 7630.2017 3067.4421 1329.4733 605.34450 285.24743 135.96878 65.186795 31.404874 15.119289 7.3652678 3.5360220 1.7066647 .a0203635 .36523798 .15553143 Al6860734 .03147156
.OOOOO54 .0000389 ,0002117 JO09824 XI039984 .0144227 0438736 .1106985 .2284023 .3459007 .3004355 AI954875 XI026377 .0014641 -AI009363 BOO5373 -.0003608 .OLM2270 -BOO1264 .OcKIO670 -.0000339 .0000162 -.OOOOO46
-.OOOOO17 -.0000125 -.0000683 -.0003172 -AI012946 -.0047101 -.0146466 -.0388884 -.0893847 -.1681594 -.2097268 -.0168802 .4943156 .5472308 .1130963 .0060112 -AI020838 .0014474 -.0010329 XI005456 -BOO2845 .0001368 -.oooo394
.OOOOoO8 .OOOOO55 .0000298 BOO1382 .0005644 XI020561 .0064131 .0171505 .0400271 .0777998 .1030774 AI088523 -.3585983 -.5912451 .1383599 .a827320 .3040889 .0024022 Al064558 -AI021313 .0010859 -BOO5032 BOO1433
-.oooooo3 -.OOOOO23 -.0000126 -.0000585 -.0002382 -.0008702 -.0027065 -.0072812 -.0169391 -.0334381 -XI441392 -.0051447 .1709867 .2944713 -Al673650 -.a278011 -.3164566 .a099547 .5775593 .0707724 -XI020756 .0010808 -.0002907
.OOOOOO1 .OoOOOO5 .OwJO30 .0000139 .0000566 BOO2069 .0006429 JO17327 .0040243 .0079770 .0104942 JO13269 -.0415611 -.0716962 .0155655 .2279139 .0797867 -.2798331 -.3082988 -.0763340 .3860745 .5800667 .2352192
111 TABLE 48-02. Cd
Orbital Energy $5 fG f7
f8
f9 $10 511 512 513 514 515 SIG 517 $18 $19 $20 521
63237.319 20942.903 7630.2017 3067.4421 1329.4733 605.34450 285.24743 135.96878 65.186795 31.404874 15.119289 7.3652678 3.5360220 1.7066647 .80203635 .36523798 .15553143
‘S
( 238, 16p, 13d; 23 5 )
2P
3P
-132.04725 -23.59734 .0000350 .0001772 .0009707 a041375 .0155247 .05025 18 -1379502 .2953779 .3989677 .2381173 .0381201 .0021361 -JO06154 .0003141 -BOO2073 .0000476
(continued)
4P
3d
-3.05349
-.0000158 -.0000802 .0000321 -.0004404 .0001766 -JO18848 BOO7563 -.0071468 JO28738 -.0236113 -a673997 .0274020 -.1531082 a629921 -.2186857 XI910566 -.0300887 .0009029 .4273743 -.2421488 .5359147 -.3515134 .1498863 .1381407 AI054942 .5885459 JO17387 .3938948 -.0001324 .0801271
SQ fl0
(11 $12 $13 $14 06 SlS 517 $18 (19 520 (21
4d
-16.07209
4.7636;
BOO4978 .0017401 MM8933 .0344896 .1108873 .2598194 .3906389 .3209546 .1031381 a069947 .0013447 -.0004180 BOO1299
-.Om711 -.0005838 -.0030701 -.0117981 -.0389376 -.0908841 -. 1328638 -.0655514 .1842359 .3847004 .3775594 .2215357
112 TABLE 49-01.
In
Nuclear charge No. of electrons
Coupling Kg”
2P
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
49 49
S 21 5 0
P 17 3 1
D 12 2 0
coefficients
= -1.66666667
K,M’ = 0.13333333
Total energy
Potential
-5740.161442
Orbital Energy
12952494. 52 2047619.7 53 516732.89 145875.37 54 5s 45088.182 SC 14384.725 57 4961.2545 ss 1851.5778 SQ 747.05874 322.07342 (10 143.26168 511 65.478087 512 30.356902 513 14.157836 514 6.7393702 516 3.0985698 (16 517 1.4224449 A4257575 518 .26445769 (19 .12879178 520 .05428125 521 .01748286 522 51
( 21s,17p,12d;22 5 )
energy
-11480.30760
IS
Kinetic energy
5740.146200
2s
3s
-997.79906 -149.39474 -29.62396 .0000108 .0000720 a003539 XI015548 .0064985 .0249942 .0807323 .2077898 .3682555 .3484017 .1071558 .0009116 .0019551 -.0012343 XI007042 -BOO4294 .0002600 -.0001413 BOO0788 -.0000401 .OOOOO95
Virial theorem
-.OOOOO35 -.0000233 -.0001143 -JO05032 -.0021106 -.0082324 -.0275474 -.0777358 -.1687134 -.2342097 -.0238743 .5480729 .5311425 .0736990 a074359 -AI042624 .0025947 -.0015788 .0008909 -BOO4577 .0001088
.m15 .0000102 .0000501 .0002204 BOO9250 II036139 .0121573 .0347410 .0777500 .1147603 .0127561 -.4082913 -.5983609 .3328833 .8786389 .1714387 HI36898 .0000587 .0008091 -.0004815 .0001206
-2.OOOOO265
4s
5s
-4.97599
-0.37233
-.OOOOOO7 -.OOOOO44 -.0000215 -.0000943 -.0003967 -.0015475 -a052219 -.0149218 -.0337272 -.0500624 -.0064611 .1970052 .3093841 -.2023852 -.9319891 .0432571 .9511020 .3321098 AI080742 .0001845 .0000912
.OOOOOO2 .OOOOO12 .OOOOO58 .0000254 .0001069 BOO4172 .0014072 .0040256 .0090999 .0135610 .0017103 -.0539748 -.0867732 .0593961 .2928992 -.0299242 -.4201202 -.2960019 .1855468 .6187495 .4381622
113 TABLE 49-01. In
2P
Orbital Energy SC h (8 $9 510 (11 $12 513 514 $15 SlG 517 518 fl9 520 521 $22
14384.725 4961.2545 1851.5778 747.05874 322.07342 143.26168 65.478087 30.356902 14.157836 6.7393702 3.0985698 1.4224449 Xi4257575 .26445769 .12879178 .05428125 .01748286 Orbital Energy
58 s9 $10 511 512 513 514 $16 $16 517 518 519
1851.5778 747.05874 322.07342 143.26168 65.478087 30.356902 14.157836 6.7393702 3.0985698 1.4224449 64257575 .26445769
( 218,
17p, 12d; 22 5 )
2P -139.17106 BOO4926 .0022066 .0114801 .0441150 .1386513 .3168357 .4199214 .2214723 .0242049 .0024200 -.0012687 BOO6922 -.6004444 AI002565 -.0001503 .0000532 -.0000121 3d
3P
(continued)
4P
5P
-25.37356
-3.50653
-0.19700
-.0002246 -.0010075 -I@52972 -.0207224 -.0678719 -.1651616 -.2312841 .0145155 .5129394 .4889683 .0873365 .0020435 .0004980 .0000882 -.0000785 .0000278 -.OOOOO74
.0000916 .0004129 .0021637 .0085303 .0280385 a694312 LB76135 -.0212126 -.3066505 -.3155781 .3376575 .6270049 .2504721 .0172874 .0008517 .OoOO917 .0000401
-.0000182 -.0000824 -.0004296 -.0017018 -a055764 -.0138955 -.0194230 JO44631 .0648406 a651564 -AI876246 -. 1709622 -a692796 .1594989 .3929054 .5218897 .0890933
4d
-17.58896
-1.06253
BOO2826 .0014721 .0084672 .0372772 .1258035 .2953897 .4151454 .2853484 a661595 .0009800 .0009629 -AI002523
-.0001033 -a005154 -.0030869 -.0133759 -.0466878 -.1082011 -. 1473138 -.0222637 .2923206 A429155 .3355767 .1201295
114 TABLE 49-02.
In
Nuclear charge No. of electrons
2P
( 23s, 18p, 12d; 24 5 )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
49 49
S 23 5 0
P 18 3 1
D 12 2 0
Coupling coefficients Kr
= - 1.66666667
KY
Total energy
Potential energy
-5740.165351
57 58 se 510 511 512 513 Cl4 $16 (16 517 518 (19 $20 521 s22 (23 (24
= 0.13333333
-11480.31860
Kinetic energy
Virial theorem
5740.153250
-260000211
Orbital
1s
2s
3s
Energy
-997.80016
-149.39533
-29.62446
37309621. 6745467.5 1840954.8 585175.84 186353.66 61921.200 21165.824 7555.3046 2883.7583 1174.6659 505.43414 226.73139 104.44905 49.289813 23.321079 11.132073 5.4684549 2.5827319 1.1949780 .55156978 .23838631 .11513405 .05045653 .02256598
6000027 6000157 6000642 JO02637 .0010740 6040865 .0149430 6485128 .1319552 .2792372 .3861821 .2447940 .0355311 6019896 -6012798 .0009706 -6007365 6004567 -6002716 6001568 -6000869 .0000425 -6000103
-.OOOOOO9 -6000051 -6000207 -6000853 -9003472 -6013262 -JO48869 -.0162601 -9468239 -* 1133293 -.2059523 -. 1929579 .1880409 6409221 .3449408 .0185965 JO65613 -9037204 9020207 -.0012113 6006677 -9003265 9000797
.OOOOOO4 .OOOOO22 9000091 9000373 6001521 6005808 6021446 9071526 SK207889 .0512179 .0972677 .0982938 -.1152314 -.5570752 -.3853728 6628412 .6773508 .0708665 II082892 -.0031605 .0021660 -.0010933 .0092687
4s
5s
-4.97642
-0.37252
-.OOOOOO2 -9000010 -6009039 -6000160 -9000651 -9002490 -6009184 -.0030694 -6089213 -.0221110 -9422123 -6437336 .0536046 .2726926 .2156373 -.4845708 -.8196530 .3998464 .8687537 .2055085 6040512 -9004578
.OOOOOO3 .OOOwlO .ooooo43 6000175 6000672 6002473 9008281 9024026 JO59748 .0113769 .0119350 -.0148477 -.0747085 -6623108 .I472924 .2584525 -.1565154 -.4233280 -.2228601 .2795792 6084981 .3671876
115 TABLE 49-02. In
h 58 59 (10 511 512 513 (14 Cl5 (16 517 518 fl9 520 521 522 523 S-24
510 $11 512 $13 514 515 (16 517 518 510 520 521
2P
( 23s, 18p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
Energy
-139.17174
-25.37406
-3.50695
-0.19712
.0000463 .0001920 .0010114 .0041251 .0147556 .0418174 .0855002 .0757265 -. 1073698 -.3668609 -. 1707533 .4740002 5644072 .1682995 .0108081 .0002119 MI03893 -.0000670
-.OOOOO92 -.0000380 -.0002019 -.0008184 -.0029460 -.0083143 -.0171470 -.0149159 .0219976 .0784653 .0312499 -.1197291 -. 1618562 -.0314062 .1902173 .4270282 .4334748 .0996150
21165.824 7555.3046 2883.7583 1174.6659 505.43414 226.73139 104.44905 49.289813 23.321079 11.132073 5.4684549 2.5827319 1.1949780 .55156978 .23838631 .11513405 .05045653 .02256598
.0002477 .0010358 JO53678 .0217432 .0747681 -2013553 .3739267 .3666845 .1282510 II065237 .0017261 -a009479 a004529 -.0002975 .0001732 -.0001035 .0000452 -.0000135
Orbital
3d
Energy
-17.58936
1174.6659 505.43414 226.73139 104.44905 49.289813 23.321079 11.132073 5.4684549 2.5827319 1.1949780 .55156978 .23838631
.0007398 .0030966 .0162426 .0605625 .1762920 .3465272 .3927989 .2032330 .0372232 -XI002321 XI007456 -.0002 106
-.0001127 -.0004730 -.0024614 -.0101049 -.0356795 -. 1009474 -.2013274 -. 1859068 .1842423 .5788114 .3444504 .0427168 XI012174 .0003564 -.0000231 .oooooo6 -.OOOOO28 .OOOOOO0 4d -1.06290 -.0002676 -.0010961 -.0059061 -.0219106 -a656691 -.1257752 -.1306990 .0534380 3474213 .4301925 .2792751 .0910835
5P
116
TABLE 49-03.
In
Nuclear charge No. of electrons
2P
( 238, 19p, 13d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
49 49
S 23 5 0
P 19 3 1
D 13 2 0
Coupling coefficients Kr
= -1.66666667
KY
Total energy
Potential energy
-5740.167335
$1
3s
4s
58
Energy
-997.80018
-149.39533
-29.62456
-4.97661
-0.37262
.19661944
58
$9 $10
511 $12 513 514 515
$16 517 518 SlS
522 $23 524
-2.OOOOOO31
2s
520
Sr
ss SG 57
Viiial theorem
5740.165500
IS
hl
(3
Kinetic energy
-11480.33280
Orbit al 32316698. 4905520.3 1123554.5 314272.12 95660.061 31508.046 11091.111 4220.5750 1733.4538 759.45144 349.56119 165.26691 79.211942 38.212459 18.506746 9.0899156 4.4903496 2.1907623 1.0271400 .46731209
$2
= 0.13333333
69135934 94455242 .02027656
9000034 9000263 9001359 9006124 9025142 9093549 .0310717 .0874347 .1994705 .3346732 .3365607 .1366050 .0084303 9017362 -.0011585 9007353 -9005157 9003132 -6001704 9000907 -9000487 .0000256 -.6OOOo75
-9090011 -.OOOOO85 -9000439 -9001980 -9008138 -9030493 -.0102819 -.0301630 -.0752148 -.1529373 -.2152852 -9901979 .3911768 6062780 .1869627 .0083221 6000354 9002671 -6004058 9002037 -9001187 9000640 -6000189
.OOOOOO5 9000037 9000192 9000867 9003564 .0013370 .6045167 .0133315 .0336548 .0704417 .1045840 .0486008 -.2677337 -6068891 -9919241 .8317755 4670025 .0212473 9093061 -9034728 9020019 -9010617 9003114
-.OOOOOO2 -9000016 -9000082 -.0000372 -9001525 -9005736 -9019333 -9057322 -.0144434 -.0306005 -.0454237 -.0226744 .1279956 .3028464 9655819 -.7072475 -.5935804 .6479831 .7484479 .1251788 -9024073 .0014417 -9003002
.OOOOOO1 .OOOOOO4 .OOOOO22 9000100 9000411 9001547 9005206 .0015472 9038892 .0032817 .0122300 9063077 -.0354175 -.0831881 -.0210427 .2202497 .1833908 -.2480012 -.4140412 -. 1436754 .4533503 .5508170 .2444763
117 TABLE 49-03. In
SG
$7 58 59 510 (11 512 513 514 515 516 517 518 519 520 521 522 523 524
59 510 511 (12 513 514 515 S-16 $17 s-18 519 $20 521
aP
( 239, 19p, 13d; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-139.17180
-25.37417
-3.50713
-0.19724
-.0000566 -.0002468 -.0012789 -XI052607 -.0186138 -.0560288 -. 1340670 -.2178594 -XI999261 .3322486 .5674720 .2295148 .0165910 .0026442 -.0006372 a004544 -.0003105 a001553 -.0000434
.0000230 .m1012 .0005211 XI021596 II076273 .0232259 .0559077 .0928682 .0344829 -. 1892996 -.3764016 -.0140040 .5496225 .4920231 .1130829 .0031315 .0014157 -a003504 JO01243
-.OOOOO46 -.0000202 -.0001034 -.0004307 -.0015157 -a046375 -.0111359 -.0186317 -JO65556 .0390904 .0808336 -XI056139 -.1385459 -.1478255 .0062077 .2866662 .4261766 .3458142 .0757018
31508.046 11091.111 4220.5750 1733.4538 759.45144 349.56119 165.26691 79.211942 38.212459 18.506746 9.0899156 4.4903496 2.1907623 1.0271400 .46731209 x%61944 a9135934 .04455242 .02027656
.0001244 .0005407 II027981 .0113902 .0396503 .1150108 .2607658 .3950898 .2883665 .0639865 a035847 -XI004829 .ooO3237 -.0002905 .0001398 -.0000887 .0000594 -.0000302 .OOOOO84
Orbital
3d
4d
Energy
-17.58947
-1.06306
1733.4538 759.45144 349.56119 165.26691 79.211942 38.212459 18.506746 9.0899156 4.4903496 2.1907623 1.0271406 .46731209 .19661944
.0003148 .0012714 JO66576 .0268938 a903717 .2271365 .3727973 .3509808 .1422473 .0175177 .0009488 -.0001085 .0000371
-.0001128 -.0004538 -XI023976 -.0097128 -.0331513 -.0841553 -. 1344091 -II987522 .1253331 .3762392 .4131070 .2416742 .0581392
118
TABLE 50-01.
Sn
Nuclear charge
No. of electrons
3P
( 218, 17p, 12d; 22 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
50 50
S 21 5 0
P 17 3 2
D 12 2 0
Coupling coefficients Kr’
= -0.66666667
K,P”’ = -0.06666667
Total energy
Potential energy
-6022.924581
51
28
38
Energy
-1041.22220
-156.97702
-31.59840
520
.15495822
55
SG h sa S-9 510 211 512 513 514 f15 516 517 (18
521 522
-260000207
IS
519
f3 $4
Vi&l theorem
6022.912170
Orbit al 15109812. 2383953.3 596886.46 167514.67 51223.979 16346.769 5649.3210 2120.2528 860.58613 372.87948 166.84710 76.485677 35.582350 16.565048 7.8463237 3.6334180 1.6793705 .76206806 .31202397
52
Kinetic energy
-12045.83680
96775730 .02130128
6000094 9000631 6003111 JO13924 6058515 .0224697 .0726893 .1888774 .3483208 .3643848 .1380845 6038263 9026766 -9017855 .0010997 -6007005 9004280 -6002339 6001332 -9000707 6000170
-6000030 -6000204 -6001007 -9004511 -6019031 -6073968 -.0247374 -6698181 -.1550134 -.2314280 -.0816433 .4711628 .5917129 .1198299 6051559 -I022638 9014963 -6010124 BOO5898 -6003171 6000774
4s
-5.51189
6000013 -6000039 .OOoO443 -.0000192 -9000861 .0001985 -6003643 6008375 -6014155 6032626 -6047729 .0109556 .0313103 -.0136179 -.0313992 .0713734 -6497866 .1130103 -.0208943 9437662 .1630406 -.3341194 -.6390557 .3288386 -.0833767 .1567705 -9354041 9255036 .2483278 -. 1567422 9654095 .0013783 .4178437 .0030406 -6007173 .o 102440 9002909 -6000668 -9002305
5s -0.47614 .OOOOOO2 9000011 6000056 9000252 6001065 6004139 .0013960 .0039845 6091969 .0146120 6061640 -9485480 -6995297 .0258912 .3191433 .0437965 -.4548011 -.3793910 .2164613 .6318636 .4255826
119
TABLE 50-01. Sn
53 f7 $8 SQ Cl0 $11 512 $13 514 515 SIG 517 $18 ClQ 520 521 522
58 59 510 fll 512 513 514 (15 $16 $17 $18 cl9
3P
( 218,
17p, 12d; 22 g )
(continued)
Orbital
2P
3P
4P
5P
Energy
-146.48858
-27.20845
-3.96847
-0.26477
.0000809 JO03612 .0018872 JO74236 .0248141 Al636586 .1010421 a094304 -.2749150 -.3686895 .2556873 .6520505 .2942603 .0209750 AM09808 .0000231 .OOOo646
-.oooo188 -.0000844 -AMI -.0017355 -JO57824 -.0149274 -.0235911 -.0020405 Al682182 XI906852 -.0807812 -.2112765 -A997140 2007371 .4382930 .4706343 .0572606
16346.769 5649.3210 2120.252% 860.58613 372.87948 166.84710 76.485677 35.582350 16.565048 7.8463237 3.6334180 1.6793705 .76206806 .31202397 .15495822 a6775730 .02130128
XI004245 AI018898 Al097724 .0376758 .1204354 .2874935 .4202225 .2618431 .0393617 .0021199 -.0009163 .0005089 -BOO3587 .0002110 -a001293 .0000460 -.OOOOO97
-BOO1946 -AI008677 -AI045297 -.0177489 -.0589416 -. 1492754 -.2336847 -.0485187 .4585878 .5423332 .1207748 .0030390 .0009133 -.0000926 .0000194 -.OOOOO72 .OOOOOO2
Orbital
3d
4d
Energy
-19.16288
-1.36851
2120.2528 860.58613 372.87948 166.84710 76.485677 35.582350 16.565048 7.8463237 3.6334180 1.6793705 .76206806 .31202397
.0002306 .0012108 AI068774 .0310910 .1081865 .2705485 .4140777 .3163465 .0832271 .0026265 .0009370 -BOO2459
-.0000877 -a004439 -.0026112 -.0116556 -.0417768 -. 1040290 -.1550426 -.0521867 .2696021 .4558334 .3520445 .1137101
120 TABLE 50-02.
Sn
Nuclear charge No. of electrons
3P
( 239, 18p, 12d; 24 5 ) Symmetry Number of Number of Open-shell
50 50
species basis functions closed shells occupation
S 23 5 0
P 18 3 2
D 12 2 0
Coupling coefficients K”” 0
= -0.66666667
Kgp = -0.06666667
Total energy
Potential energy
-6022.928061
-2.OOOOO220
2s
3s
4s
5s
Energy
-1041.22316
-156.97757
-31.59887
-5.51229
-0.47631
39981956. 7219847.2 53 1986480.6 54 631030.41 SC, 204261.80 SG 67616.459 57 23143.953 58 8281.4723 (9 3153.8764 510 1282.3279 $11 552.20907 02 248.62489 513 115.02501 Cl4 54.451814 516 25.835227 $16 12.395002 517 6.0818675 518 2.8726399 $19 1.3530205 (20 .64638568 (21 .28193507
$24
6022.914820
1s
51
523
Vi&d theorem
Orbit al
$2
522
-12045.84290
Kinetic energy
.14160357
a6504914 .02679671
.OOOOO26 .0000150 .0000620 XtOO2483 .0010047 .0038652 .0140228 0457087 .I257888 .2697593 .3833264 .2587448 &I41480 .0016489 -X008537 .0006894 -.0005617 a003647 -.0002304 .0001375 -.0000771 .oOOO391 -.OOOOO95
-.OOOOOO8 -.0000049 -.0000200 -.0000804 -.0003252 -.0012559 -.0045902 -.0153145 -.0445120 -.1085560 -.2005740 -.2010609 .1467852 .6278994 .3842804 .0266053 II075580 -MM5212 .0026930 -.0016614 MI09316 -a004737 .0001154
.oooooO4 .OOOOO21 .OOOOO88 .OoOO353 .0001431 JO05526 JO20232 .0067671 .0198389 a492337 XI948505 .1023992 -.0893032 -.5318288 -.4460665 .5958978 .7341670 XI904598 .0090578 -JO36558 Ml26052 -.0013909 .0003391
-.OOOOOO2 -.OOOOOO9 -.OOOOO38 -.0000154 -.0000621 -.0002401 -.0008785 -a029432 -II086321 -.0215355 -Ml7355 -XI460552 a419550 .2632526 .2495880 -.4304063 -.8741411 .3181210 .8942901 .2403205
.OwOOOO .OOOOOO3 .OOOOO11 .OOOOO45 .0000182 .0000703 .0002567 .0008615 .0025227 a063133 .0122080 .0136237 -.0126368 -.0783162 -.0778504 .1418334 .3011435 -. 1385127 -.4717579 -.2715341 .3172825 -5919188 .3793813
121 TABLE 50-02. Sn
57 58 59 510 511 512 513 514 $15 06 517 518 519 520 521 522 $23 $24
510 511 512 $13 514 Srs Cl6 517 51s Cl9 520 $21
3P
( 23s, 18p, 12d; 24 5 )
(continued)
orbital
2P
3P
4P
Energy
-146.48919
-27.20892
-3.96884
XI.26489
-.0001043 -BOO4365 -AI022922 -a094494 -.0334522 -.0952940 -. 1953077 -. 1975807 .1456278 .5686158 .3787294 .0506473 .0019997 -.OOoO379 BOO2731 -BOO1946 .0000771 -.0000210
BOO0436 .0001803 BOO9595 .0039260 .0140902 .0401673 .0844490 .0827593 -.0890585 -.3651587 -.2097816 .4515829 .5753499 .1849210 .0148553 -BOO8256 .0008075 -.0001504
-.0000102 -.0000418 -BOO2245 -.0009125 -.0032975 -.0093576 -.0198551 -.0191441 .0214434 LB18328 .0470405 -. 1362475 -.1975341 -AI450024 .2390357 A406911 .4081325
23 143.953 8281.4723 3153.8764 1282.3279 552.20907 248.62489 115.02501 54.451814 25.835227 12.395002 6.0818675 2.8726399 1.3530205 64638568 .28193507 .14160357 a6504914 .02679671
JO02277 .0009512 a049691 .0202423 a697973 .1896821 .3620206 .3769683 .1456139 .0088708 .0021004 -.0012108 .0006508 -.0004306 .0002575 -.0001581 .0000641 -.0000163
Orbit al
3d
Energy
-19.16325
1282.3279 552.20907 248.62489 115.02501 54.451814 25.835227 12.395002 6.0818675 2.8726399 1.3530205 A4638568 .28193507
.0006826 XI028314 .0149437 .0559446 .1666486 .3360903 .3968720 .2192637 .0411923 BOO1656 .0006406 -.0001737
4d -1.36884 -BOO2583 -.0010436 -.0056805 -.0210993 -AX48706 -. 1277369 -. 1403428 AM20710 .3511239 .4303487 .2762498 .0850698
5P
122 TABLE 50-03.
Sn
Nuclear charge No. of electrons
3P
( 238, lQp, 13d; 24 < ) S 23 5 0
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
50 50
P 19 3 2
D 13 2 0
Coupling coefficients
KY
= -0.660fxx67
Total energy -6022.930011
Orbital Energy 36331629. s2 5311934.9 f3 1220516.9 54 337983.73 SG 104689.76 se 34519.198 h 12156.652 58 4623.4408 s9 1895.8449 510 829.07167 511 381.60446 512 181.18919 513 87.332859 (14 42.399021 (15 20.640905 $16 10.196128 517 5.0951705 518 2.4987914 519 1.1850942 520 .54660940 (21 .23336414 s-22 .10825715 <23 .05280877 524 .02546632 Sl
K,m’ = -0.06666667
Potential energy -12045.85660
1s
Kinetic energy 6022.926570
2s
-1041.22315 -156.97755 .OOOOO32 .oooo249 .0001309 .0005818 .0023458 XI087949 .0292144 .0827876 .1912531 .3277659 .3420718 .1500561 .0118694 .0016315 -.0010854 .0007083 -.0005117 .0003126 -.0001721 .OoOO921 -.0000486 .0000249 -.OoOoO73
Virial theorem
-.OOOOo10 -.OOOOO80 -.0000423 -BOO1884 -.0007603 -JO28699 -AI096693 -.0285152 -.0717070 -. 1478347 -.2137823 -.1092577 .3476140 .6163459 .2234419 .0101630 .0015902 -.0006515 .OOOo968 -.0000716 .OooO301 -.0000136 .OOooO40
3s -31.59894 .m5 .OOoOO35 .m186 .0000829 .0003345 .0012640 JO42667 .0x%553 .0322062 .0682580 .1039664 .0586173 -.2341793 -.6OO4000 -.1791840 .7881431 A353764 .0374966 a093708 -.0033995 .0019773 -.0010432 .0003026
-2.OOOOOO57
4s
5s
-5.51245 -.OOOOOO2 -.OOOoo15 -.OOOOO81 -.0000360 -.0001451 -.ooo5497 -.0018517 -a055145 -.0140151 -.0300337 -.0458056 -.0273466 .1130626 .3029932 .1146608 -X539858 -.6878111 .5601694 .a03401 .1560846 -XI029077 .002054O -.0004148
.OOOOO24 .OOoo105 .0000424 .0001609 .0005409 .0016151 a040935 .0088214 .0133737 .0082412 -.0340431 -.0901984 -.0382644 .2216065 .2330465 -.2309159 -.4840145 -. 1777660 .5092189 5683651 .2044&O
123 TABLE 50-03. Sn
SG h f8 59 $10 511 512 513 Cl4 515 SIG s-17 $18 519 520 521 $22 $23 $24
s9 510 s-11 512 S-13 514 $16 (10 517 518 519 520 521
3P
( 236, 19p, 13d; 24 g )
(continued)
Orbital
2P
3P
4P
5P
Energy
-146.48923
-27.26900
-3.96901
-0.26501
.0000216 .OOOo951 .0004911 .0020502 .0072911 .0223195 .0541241 Al932810 AI461568 -.1701122 -.3831999 -AI685216 .5273260 .5238251 .1291249 a034792 .0017301 -.0005135 .0001784
-.ooooo50 -.0000223 -.0001141 -a004795 -XI016964 -.0052253 -.0126232 -.0219567 -.0103989 a411496 AN70589 AM76269 -.1576740 -. 1889206 JO37525 .3537506 .4644113 .2722411 -0420467
34519.198 12156.652 4623.4408 1895.8449 829.07167 381.60446 181.18919 87.332859 42.399021 20.640905 10.196128 5.0951705 2.4987914 1.1850942 .54660940 .23336414 .10825715 .05280877 .02546632
.0001142 a004959 AI025774 .0105591 .0370789 .1081351 .2476669 .3879496 .3043839 .0775767 AI041736 -.0000638 .0000868 -.0001708 .0000721 -.0000483 .0000325 -.0000171 .OOOoO51
-.0000522 -XI002276 -.0011845 -a049021 -.0174848 -.0528621 -. 1275844 -.2147187 -.1223612 .2917719 .5706585 .2639579 .0245297 .0025421 -.0004981 BOO3843 -JO02693 .0001393 -.0000418
Orbit al
3d
4d
Energy
-19.16333
-1.36901
1895.8449 829.07167 381.60446 181.18919 87.332859 42.399021 20.640905 10.196128 5.0951705 2.4987914 1.1850942 .54660940 .23336414
BOO2870 .00117&M JO61274 .0248262 .0837097 .2147134 .3644002 .3588203 .1576016 .0226571 .0008006 .0000217 -.OOOOO66
-.0001068 -.0004415 -a022957 -a093817 -.0319852 -.0832969 -.1375673 -.1114339 .1088270 .3768288 .4246564 .2388804 .0519468
124 TABLE 51-01.
Sb
Nuclear charge No. of electrons
Coupling
Total energy -6313.478526
s2 53 54 (5 S-G 57 58 50 fl0 fll 512 513 514 515 SlG S-17 518 $19 520 521 522
( 219, 17p, 12d; 22 5 ) S 21 5 0
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
51 51
P 17 3 3
D 12 2 0
coefficients
Kip = -0.33333333
51
4S
K”” 2 = -0.13333333
Potential energy -12626.94030
Kinetic energy
Virial theorem
6313.461800
-2.OOOOO265
Orbital
1s
2s
3s
4s
5s
Energy
-1085.58823
-164.75769
-33.63588
-6.06274
-0.58155
14513511. 2489897.2 648643.34 186111.94 56842.919 18164.657 6250.2545 2350.2331 956.04305 414.99621 186.65915 85.893814 40.078946 18.683115 8.8616975 4.1072058 1.9243154 .88490815 .36895781 .18700620 .08294741 .03296289
.0000100 .0000608 .0002859 .0012821 a0053889 .0208216 .0678725 .1771905 .3354861 .3716055 .1586678 a075513 XI027276 -.0018705 .0011858 -.0007830 .0004945 -BOO2755 .0001597 -.0000849 .0000200
-.OOOOO32 -.0000197 -.0000927 -.0004158 -.0017551 -JO68543 -.0230719 -AI650446 -. 1468279 -.2278882 -.1127590 .4144420 a6222666 .1576878 .0039317 -BOO4867 a004796 -.0004881 .0002975 -.0001620 .0000396
.OOOOO14 .OOOOO87 .0000409 .0001838 a007757 .0030365 .0102578 .0292724 .0677059 .1111901 a602309 -.2861525 -.6497009 .0335933 .9361768 .3154894 -.0027078 .0073040 -.0030656 .0015213 -.0003625
-.OOOOOO6 -.OOOOO38 -.0000180 -.0000807 -.0003419 -.0013344 -a045292 -.0128923 -.0301843 -.0495417 -.0287945 .1414129 .3354541 -.0041864 -.9201971 -.3039710 .9589494 .4851179 .0178172 .0011911 -.0000324
.OOOOOO2 .OOOOO12 .OOOOO56 .0000251 .0001062 .0004144 .0014073 a040055 a093939 .0154316 .0090520 -0447978 -.1075751 BOO5506 .3336454 .1061897 -.4755329 -.4496709 .2132876 .6442902 .4394049
125 TABLE 51-01. Sb
SG h $8 59 510 (11 512 513 514 515 S-1G 517 S-18 Cl9 (20 521 522
$8 $9 510 Sll 512 513 514 S-15 (16 517 518 (19
4S
( 215, 17p, 12d; 22 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-154.00341
-29.10579
-4.44431
-0.33446
-ml01755 -X1007886 -a040939 -.0161270 -.0539392 -. 1392207 -.2322323 -.0855076 .4141852 .5721234 .1505767 .0024244 II022623 -MI08762 .0005105 -.cm1962 .0000497
mOO743 .0003336 .0017371 JO68553 .0231159 a602950 .1023972 .0280942 -.2517417 -.3983778 .1936448 Ml6539 .3274903 .0260943 .0005934 -.0000862 .0000498
-.0000191 -.0000865 -JO04476 -.0017766 -a059675 -.0156731 -.0265001 -.0071992 a694919 .1093247 -.0708127 -.2418029 -.1253622 .2116912 .4766708 .4258993 .0558507
18164.657 6250.2545 2350.2331 956.04305 414.99621 186.65915 85.893814 40.078946 18.683115 8.8616975 4.1072058 1.9243154 .88490815 .36895781 .18700620 .08294741 .03296289
.0003806 .0017088 JO87888 .0341059 .1099763 .2682398 .4156892 .2875928 .0522189 .0019910 -I@05697 Xl003275 -.0002770 .0001684 -.0001081 .0000426 -.0000110
Orbital
3d
4d
Energy
-20.79784
-1.68749
2350.2331 956.04305 414.99621 186.65915 85.893814 40.078946 18.683115 8.8616975 4.1072058 1.9243154 .88490815 .36895781
.0002022 .0010764 JO60476 .0276685 a978659 .2545220 .4091530 .3354293 a971753 .0031873 .0013216 -JO03629
-.0000800 -JO04088 -JO23864 -.0107541 -.0392152 -.1017458 -.1605428 -.0705767 .2538275 Mm679 .3593612 .1115525
126 TABLE 51-02.
Sb
Nuclear charge No. of electrons
4S
( 235, 18p, 12d; 24 5 ) Symmetry Number of Number of Open-shell
51 51
species basis functions closed shells occupation
S 23 5 0
P 18 3 3
D 12 2 0
Coupling coefficients
KM’ 0 = -0.33333333
Total energy -6313.481942
SQ 5-10 511 $12 513 514 SlS C.lG
517 (18 (19 520
523 <24
6313.476420
-2.OOOOOO88
1s
2s
3s
49
5s
-164.75768
-33.63591
-6.06287
-0.58161
.16703754
& SC 57 sa
-12626.95840
Virial theorem
-1085.58855
521
54
Kinetic energy
Energy
522
$3
Potential energy
Orbit al 43095937. 7778786.9 2152816.1 685432.63 223027.19 73842.253 25297.675 9043.9947 3439.1593 1399.0437 604.28472 273.34010 127.04410 60.386173 28.881421 13.934377 6.8493512 3.2705334 1.5587281 .74961032 -32935139
fl
sz
K”’ 2 = -0.13333333
.07860365 .03176640
9000025 .0000143 9000589 9002339 9009451 9036378 .0132008 9432600 .1198556 .2595463 .3785486 .2728097 .0544524 9014646 -9004065 9003930 -9003758 9002520 -9001597 9000962 -.oOOO544 9000279 -9000069
-6000046 -.OoOO191 -6000758 -.0003064 -.0011834 -.0043249 -.0144909 -6423068 -.1035993 -.1942464 -.2078755 .1048030 6053470 .4256027 .6416097 6071094 -9043003 .0026084 -9016361 6009272 -.0004772 6001181
.oOOoO04 .oOOOO20 9000084 .0900335 .0001354 9005231 .0019140 JO64319 .0189229 6471553 6919187 .1058821 -6636835 -.4980074 -.5027892 .5007273 .7944757 .1233905 .0097413 -.0035071 .0026610 -.0614713 6003611
-.oOOOOO2 -.oOOOOo9 -.oOOOO37 -.OoOO147 -6000596 -.0602302 -.0008423 -.0028334 -9083454 -.0208835 -.O410004 -.0480762 .0300464 .2493401 .2802249 -.3531318 -.9250036 .1903072 .9295204 .2954574 .0091037 -.0000491 .0003262
.OOoOOO0 .OOoOOO3 .oOOOOll .OOoO946 6009185 6000716 .0002614 .0908808 XI025904 .0065013 .0127396 .0150915 -9096527 -.0788069 -9924290 .1234445 .3395557 -.0923144 -.5150337 -.3320264 .3452348 .5966311 .3775278
127 TABLE 51-02. Sb
57 $8 s-9 510 511 512 513 514 515 SlG 517 (18 519 520 521 $22 (23 524
510 $11 512 513 Cl4 Cl5 $16 517 518 519 520 521
4S
( 238, 18p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-154.00345
-29.10584
-4.44441
-0.33454
.0000410 .0001706 .0009095 XI037229 .0133427 .0383374 .0826598 .0894669 -.0676738 -.3546184 -.2599248 &I65852 .6013059 .2119303 .0160146 -XI003486 .0003888 -.0000943
-.0000106 -.0000438 -JO02359 -.0009589 -II034621 -II098983 -.0215497 -.0229855 .0181132 .0991216 .0672696 -.1383793 -.2315970 -II641452 .2768809 .4575510 .3777525
25297.675 9043.9947 3439.1593 1399.0437 604.28472 273.34010 127.04410 60.386173 28.881421 13.934377 6.8493512 3.2705334 1.5587281 .74961032 .32935139 .16703754 .07860365 .03176640
.0002095 .0008790 m46066 .0187719 .0647545 .1775685 .34852 13 .3649395 .1652929 .0135202 .0020279 -DO11697 .0006318 -.0004280 JO02583 -.0001608 .0000648 -.0000155
-.0000965 -.0004054 -.0021366 -JO88024 -.0311536 -.0893785 -.1881598 -.2076558 .1017274 .5486406 .4188143 XI645055 .0031789 -.0004055 .0005561 -.0003824 .0001562 -.0000384
Orbital
3d
4d
Energy
-20.79777
-1.68757
1399.0437 604.28472 273.34010 127.04410 60.386173 28.881421 13.934377 6.8493512 3.2705334 1.5587281 .74961032 .32935139
.0006247 MI25829 .0135666 .0514085 .1550768 .3213711 .4002875 .2384018 .0486488 .0009419 XI005277 -.0001469
-.0002453 -SKI09882 -.0053527 -.0201194 -XI626512 -.1273501 -.1493577 .0217482 .3407779 .4418170 .2822244 .0811394
128 TABLE 5143.
Sb
Nuclear charge No. of electrons
‘S
( 238, 19p, 13d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
51 51
S 23 5 0
P 19 3 3
D 13 2 0
Coupling coefficients KM’ 0 = -0.33333333
Total energy 4313.483647
S-1 52 s3 k
ss SE h
5s 59 510 511 512 513 514 516 S-16 517 518 519 (20 (21 522 523 S-24
KY
= -0.13333333
Potential energy -12626.96180
Kinetic energy
Virial theorem
6313.478170
-2.OOOOOO86
Orbital
1s
2s
3s
4s
5s
Energy
-1085.58890
-164.75799
-33.63623
-6.06316
-0.58174
36465339. 5540745.3 1274448.2 365020.38 114929.20 37757.602 13164.743 4947.1487 2023.8600 890.75362 412.75657 197.01822 95.111319 46.447555 22.726649 11.253448 5.6629464 2.7740858 1.3294560 .62958218 .27532569 .13627339 96724913 .028857?3
6000032 6000248 6001282 6005408 .0021903 9083237 .0282075 .0809929 .1860750 .3194233 .3438687 .1618071 .0153479 9014856 -9009847 9006590 -9004921 9003073 -6001782 .0001005 -6000559 9000293 -.O9oOO79
-9000011 -6000080 -6000415 -9001754 -.0007109 -9027187 -6093419 -.0278876 -9696327 -.1428755 -.2111193 -.1233439 .3123076 .6194835 .2546826 .0129906 9027306 -6013873 6005455 -6003352 .0901804 -9000923 9000252
.OOOOOO5 9000036 6000183 9000775 6003142 .0012026 6041403 .0124279 .0314031 9661661 .1028530 9659659 -.2080822 -.5911607 -.2449028 .7467023 .5879393 .0526767 .0092707 -.0035003 9021888 -9012027 9003218
-.OOOOOO2 -.OOOOO16 -.0900081 -.0900341 -.0001381 -9005298 -.0018210 -9054856 -.0138498 -.0294835 -6459350 -.0309314 .1014957 .3017878 .1522189 -.6116458 -.7551501 .4968434 .8485025 .1767282 6000911 .0012545 -9000673
.OOOOOO1 .OOOOOO5 6000025 .0000106 9000428 9001647 9005649 .0017065 9042954 .0092004 .0142379 6098906 -.0325488 -6953550 -.0531562 .2208141 .2736210 -.2X4775 -.5423493 -. 1986349 .5063635 .5562569 .2430963
129 TABLE 51-03. Sb
SG 57 $8 SQ (10 (11 512 513 Cl4 $15 SlG 517 518 $19 520 521 522 $23 524
SQ (10 s-11 512 213 514 515 $16 517 518 519 520 s-21
*S
( 23s, HP, 13d; 24 5 )
Orbital
2P
Energy
-154.00382
37757.602 13164.743 4947.1487 2023.8600 890.75362 412.75657 197.01822 95.111319 46.447555 22.726649 11.253448 5.6629464 2.7740858 1.3294560 .62958218 .27532569 .13627339 a6724913 .02885773
.0001053 .0004701 .0024901 .0100897 .0351385 .1020185 .2375450 .3822758 .3151421 a901641 .0045613 .0005710 -a003063 .0000540 -.oooO568 .0000291 -.0000185 .OOOOO84 -.OOOOO20
(continued)
3P
4P
5P
-29.10615
-4.44470
-0.33467
-.0000485 -JO02168 -.0011513 -a047060 -.0166573 -.0500328 -. 1227366 -.2121513 -. 1384508 .2592584 .5715800 2902990 .0320440 .0019892 -.0001672 XI002158 -.0001571 .0000700 -.0000173
.0000204 .0000922 JO04856 XI020034 a070645 .0215002 .0529445 .0938277 .0550408 -.1549853 -.3892429 -. 1063564 .5143650 .5411964 .1377513 .0060247 .0005242 -.0000196 -.0000101
-.ooooo53 -.0000239 -.0001249 -.0005197 -.0018203 -.0055836 -.0136773 -.0245106 -.0138080 a415366 .1099401 .0192257 -.1724215 -.2226434 XI047367 .3759604 .4437433 .2830629 .0300610
Orbital
36
4d
Energy
-20.79810
-1.68785
2023.8600 890.75362 412.75657 197.01822 95.111319 46.447555 22.726649 11.253448 5.6629464 2.7740858 1.3294560 .62958218 -27532569
JO02743 .0011129 .0056938 .0232876 .0790483 .2046659 .3578286 .3651319 .1688095 .0269019 JO03976 XI002371 -.0000760
-.0001055 -.0004350 -.0022071 -a091555 -.0312932 -.0826342 -. 1405375 -.1218858 a991275 .3826372 .4281463 .2308687 .0498342
130 TABLE 5’2-01.
Te
Nuclear charge No. of electrons
Coupling coefficients Kf”’ = -0.16666667 0
Total energy 411.777507
51 (2 53 54 55
SG h (8 59 (10 511 512 513 514 215 $16 517 518 (19 $20 $21 522
3P
( 21s, 17p, 12d; 22 ( ) S 21 5 0
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
52 52
P 17 3 4
D 12 2 0
KM’ 2 = -0.01666667
Potential energy -13223.54430
Kinetic energy
Virial theorem
6611.766800
-2.ooooO162
Orbital
1s
2s
3s
4s
5s
Energy
-1130.91608
-172.75504
-35.75451
-6.64659
-0.70035
15585405. 2681902.9 7008 14.66 202109.77 61920.186 19827.363 6826.0002 2567.8793 1045.2919 454.11401 204.89658 94.609534 44.318180 20.723771 9.8485340 4.6019527 2.1658919 1.0018137 .42101475 .21399342 .09630550 .03890449
9000095 6000581 .0002713 .0012107 .0050746 .0196094 6641383 .1687360 .3254979 .3758496 .I744976 .0112861 .0026401 -.0018391 .0011907 -.0008025 .0005091 -.0002849 JO01654 -.000088 1 6000209
-.OOOOO31 -.0000188 -.0000881 -.000393 1 -.0016548 -.0064582 -.0217875 -6616529 -.1407527 -.2247624 -.1329581 .3694859 .6383909 .1911604 MI34583 .0011928 -.0005678 .0000865 -.0000374 .0000175 -6000025
.OOOOO14 .OOOOO84 .0000391 .0001745 JO07344 .0028730 JO97240 -0278456 .0650434 .1097240 .0708077 -.2506151 -6494499 -.0611160 .9287938 .3738760 -.0018297 .0096225 -.0044173 HI22358 -9005454
-.OOOOOO6 -6000037 -.0000174 -.0000776 -6003278 -6012785 -6043480 -.0124163 -.0293591 -.0494735 -.0340227 .I253478 .3376939 .0550594 -.8964052 -.4221090 .9450939 .5425022 .0210062 9023829 -6002268
.OOOOOO2 6000012 .OOOOO57 .0000254 .0001071 X004176 .0014214 6040577 II096147 .0162059 .0112634 -6418326 -.1137975 -.0204724 .3421726 .1625858 -.4922316 -.5174868 .2380137 .6619762 .4239893
131
TABLE 52-01. Te
SG h se 59 210 511 512 513 514 $15 $19 517 518 (19 520 521 S22
$8 59 510 511 512 513 $14 515 SlG $17 (18 $19
3P
( Zls, 17p, 12d; 22 $ )
(continued)
Orbital
2P
3P
4P
5P
Energy
-161.73391
-31.08364
-4.95217
-0.35959
-.0001624 -.0007305 -.0037922 -.0150130 -.0505035 -.1322089 -.2295637 -.lli4173 .3767360 .5903977 .1765537 JO38839 .0027517 -.0011820 a006999 -BOO2835 .0000698
.0000699 .0003136 JO16369 XI064780 .0220089 .0580961 .1030405 a415493 -.2323852 -.4200198 .1417291 .6709754 .3530328 .0288953 AI011536 BOO1535 DO01299
-.0000193 -.0000873 -BOO4526 -.0018024 -.0060974 -.0162139 -.0286305 -.0115466 .0691368 .I243877 -.0590042 -.2685693 -.1441296 .2450908 .4624752 .4128961 XI646238
19827.363 6826.0002 2567.8793 1045.2919 454.11401 204.89658 94.609534 44.318180 20.723771 9.8485340 4.6019527 2.1658919 1.0018137 .42101475 .21399342 a9630550 .03890449
BOO3504 .0015742 .0081047 .0316120 .1027077 .2543478 A097422 .3057560 a339965 .0019461 -.0001741 .0000866 -.0001492 .0000881 -.0000577 .0000237 -.OOOOO60
Orbital
3d
Energy
-22.51205
2567.8793 1045.2919 454.11401 204.89658 94.609534 44.318180 20.723771 9.8485340 4.6019527 2.1658919 1.0018137 .42101475
BOO1835 BOO9851 .0055123 .0254049 .0907779 .2419293 A037909 .3486948 .1085569 .0048300 .0012608 -BOO3548
4d -2.03794 -.OOoO747 -.0003883 -.0022424 -.0102230 -.0375261 -. 1602580 -. 1643808 -.0863172 .2406025 .4716884 .3647186 .1061873
132 TABLE 52-02.
Te
Nuclear charge No. of electrons
3P
( 239, 18p, 12d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
52 52
S 23 5 0
P 18 3 4
D 12 2 0
Coupling coefficients F’J0
= -0.16666667
Kg” = -0.01666667
Total energy
Potential energy
-6611.780862
-2.OOOOO199
2s
3s
4s
5s
Energy
-1130.91683
-172.75540
-35.75479
-6.64682
-0.70043
45513916. 8241501.3 53 2293043.2 54 735922.13 s5 241088.98 SG 80406.630 57 27678.855 ss 9909.4439 S-9 3775.0251 Cl0 1537.5357 $11 663.44162 s-12 301.04848 513 140.39394 514 66.835067 515 32.116860 SlG 15.563329 517 7.6802180 518 3.6806471 519 1.7683130 (20 .85604042 (21 .37780012
$24
6611.767720
1s
$1
523
Viria.l theorem
Orbital
52
522
-13223.54860
Kinetic energy
.19248201
XI9180726 .03768654
.OOOOO24 .0000139 .0000568 HI02233 .0008945 JO34142 .0123697 .0406313 .1128670 .2485714 .3741696 .2863713 .0668989 .0010041 .0004509 -.0002210 .0000411 -.0000187 .0000134 -.OOOOO49 .OOOOO25 -.OOOOO13 .OOOOOO3
-.0000008 -.OOOOO45 -.0000184 -.0000725 -.0002903 -.0011121 -a040555 -.0136080 -.0397145 -.0983197 -.1880367 -.2132321 .0643626 .5795915 .4641930 .0588494 .0066057 -XI038752 .0024003 -.0015404 XI008760 -II004527 .0001133
.oooooO4 .OOOOO20 .0000082 .0000322 .0001288 .0004937 .0018020 .0060650 .0178256 .0448854 .0890476 .1084572 -.0392426 -.4643389 -.5472460 .4035168 .8405989 .1646004 .0075469 -.0015232 .0016416 -.0009815 .0002381
-.OOOOOO2 -.OOOOOO9 -.OOOOO36 -.oooo143 -.0000574 -.0002200 -.0008034 -.0027043 -a079643 -.0201110 -.0402476 -a496773 .0183961 .2352269 .3041698 -.2768220 -.9583609 a656879 .9573027 .3427114 .0119829 a001667 .0003900
.OOOOOO1 .OOOOOO3 .ooooo12 .OOOOO47 .0000187 .0000719 JO02623 XI008843 .0026010 JO65857 .0131601 .0163908 -JO62692 -.0782586 -.1051725 .1017228 .3708351 -.0413363 -.5542432 -.3890523 .3744523 .6059909 .3679276
133
TABLE 52-02. Te
h 5a 59 510 511 512 513 514 (15 (16 517 (18 Cl9 520 521 522 523 524
510 Cl1 512 513 514 (15 $16 517 518 Cl9 520 hl
3P
( 23s, 18p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
Energy
-161.73432
-31.08395
-4.95237
-0.35967
.0000383 BOO1597 BOO8459 AI034915 .0125713 .0363997 .0806147 AI953560 -.0481625 -.3413284 -.3026554 .3628854 .6232606 .2343156 .0184627 -.OoOO799 BOO7250 -.0000543
-.0000107 -.0000440 -AM02557 -.0009648 -JO35027 -.0100834 -.0225695 -.0263243 .013g618 .1027853 .0858956 -. 1346662 -.2630471 -.0732600 .3059553 .4384260 .3708900 .0591256
27678.855 9909.4439 3775.0251 1537.5357 663.44162 301.04848 140.39394 66.835067 32.116860 15.563329 7.6802180 3.6806471 1.7683130 .85604042 .37780012 .19248201 .09180726 .03768654
.0001918 .0008049 XI041983 .0172405 .0598887 .1655946 .3350105 .3919491 .1849625 .0189335 .0019434 -.0010773 BOO5834 -BOO4085 .0002473 -BOO1554 .0000638 -.0000152
-.0000888 -AI003731 -.0019569 -.0081193 -.0289077 -.0834935 -. 1808760 -.2160122 .0624969 .5241582 .4541666 .0819644 .0030847 .0000416 BOO3233 -BOO2583 .0001011 -.0000272
Orbital
3d
4d
Energy
-22.51227
-2.03809
1537.5357 663.44162 301.04848 140.39394 66.835067 32.116860 15.563329 7.6802180 3.6806471 1.7683130 .85604042 .37780012
BOO5622 .0023451 .0122428 XI471467 .1446801 .3082383 .4011795 .2561484 .0573520 .0011977 .0006750 -.0001958
-.0002284 -BOO9259 -.0049973 -.0190518 -MO4322 -.1266351 -.1570983 .0028902 .3322335 .4519712 .2869576 .0776465
5P
TABLE 52-03.
Te
Nuclear charge No. of electrons
3P
( 238, lQp, 13d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
52 52
S 23 5 0
P 19 3 4
D 13 2 0
Coupling coefficients KY
= -0.16666667
Total energy -6611.782405
$1 52 53 $4 55
SG h (8
59 $10 511 512 513 514 $16 SlG 517 (18 SlS 520 521 522 523 $24
KY = -0.01666667
Potential energy -13223.56170
Kinetic energy
Virial theorem
6611.779290
-2.OOOOOO47
Orbit al
18
28
38
4s
5s
Energy
-1130.91675
-172.75535
-35.75483
-6.64695
-0.70052
34373998. 5646156.6 1361360.7 390435.17 123657.08 40897.075 14210.858 5330.32Q6 2176.1064 956.00731 443.46495 212.16536 102.90842 50.481670 24.798545 12.329169 6.2092506 3.0594356 1.4790793 .71295957 .32551912 .15957951 .07737859 .03576927
.OQOOO36 .0000243 .0001224 .0005230 .0020775 AI079183 .0270544 .077Q460 .18OQ433 .3142769 .3460211 .1716052 .0182833 .0016046 -.0010473 .0007212 -BOO5472 .0003501 -6002101 .0001229 -.OQOO673 .0000326 -.OOOOO85
.oOOOOO5 -.OOOOO12 -.OOOOO79 .OOOOO35 .0000176 -.0000397 .0000754 -.0001698 -6006752 .0002QQ6 -.0025889 .0011500 .0039897 -JO89657 .OllQQQ8 -.0268185 .0305537 -X%75088 .0647854 -. 1394518 .1021359 -.2OQ3176 .0718608 -. 1342812 -.1868460 .2823135 -.5802225 .6193006 -.3001602 .2822280 .7080464 .0164203 .0036821 .6335005 -.0020404 664 1952 .OlOQ883 -.0006030 -.OQ44QQ7 AI027346 BOO3267 -.0014075 -.0001557 .0003612 .0000412
-.OOOoOO2 -.OOOOO16 -.OOOOO78 -.0000336 -.0001334 -.0005130 -6017771 -AI053628 -.0136471 -.0292218 -AI462028 -.03396QQ .OQ21348 2QQ4204 .184Q6Q6 -.5759198 -.8131246 .4419545 .8800814 .1973258 .0018331 .0011862 .0000508
.OOOOOO1 .OOOOOO5 .OOOOO26 6000110 .0000435 .0001678 .0005800 .0017550 .OQ44533 QOQ5920 .0150718 .0113975 -.0311177 -.OQQ6161 -AX71264 .2187655 .3131355 -.20363Q6 -.5915811 -.2342706 .5211454 .5QOOOO6 .2293444
135
TABLE 52-03. Te
SG h 58 59 510 511 512 513 514 $16 SlG 517 $18 519 520 521 522 $23 524
s9 (10 $11 512 513 514 S1t Cl6 $17 518 519 520 221
3P
( 238, 19p, 13d; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-161.73432
-31.08399
-4.95251
-0.35978
.0000195 .0000890 .0004677 .0019497 JO68797 .0210253 .0520032 .0940271 XI624218 -.1417531 -.3930067 -. 1407527 .5021199 .5570520 .1452866 .0080862 .0005828 BOO3887 -.0000345
-.OOOOO54 -.0000248 -.0001292 -JO05427 -.0019031 -.0058598 -.0144240 -.0263623 -.0169315 .0409450 .1193732 .0319531 -.1840606 -.2501230 .0073150 .3803301 A488519 .2760528 .0372197
40897.075 14210.858 5330.3296 2176.1064 956.00731 443.46495 212.16536 102.90842 50.481670 24.798545 12.329169 6.2092506 3.0594356 1.4790793 .71295957 .32551912 .15957951 .07737859 .03576927
.0000983 BOO4438 .0023492 .0096111 .0335369 AI977646 .2290443 .3755230 .3246780 .1008467 .0056740 .Ocm7645 -.0004305 BOO1276 -.0001056 .0000586 -.0000351 .0000165 -.OOOOO44
-.0000454 -.0002058 -.0010914 -JO45065 -.0159651 -AM81454 -.1186631 -.2091734 -.1510980 .2307213 .5703299 .3 147742 .0367714 .0028789 -.ooo6325 .0005080 -BOO3455 BOO1532 -.0000436
Orbital
3d
4d
Energy
-22.51230
-2.03823
2176.1064 956.00731 443.46495 212.16536 102.90842 50.481670 24.798545 12.329169 6.2092506 3.0594356 1.4790793 .71295957 .32551912
.0002590 .0010590 II053975 .0221100 .0750294 .1969791 .3512382 .3701840 .1792189 .0292810 BOO7793 .0001115 -.0000470
-.0001030 -BOO4279 -.0021622 -.0089871 -.0306954 -.0822777 -.1431531 -.1302177 .0904519 .3857545 .4341727 .2217993 .0485718
136 TABLE 53-01.
I
Nuclear charge No. of electrons
2P
( 21s, 17p, 12d; 22 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
53 53
S 21 5 0
P 17 3 5
D 12 2 0
Coupling coefficients K,m’ = -0.06666667
Total energy -6917.974496
Sl 52 53 54 25 SG h SS 59 Cl0 $11 512 513 514 515 Cl0 517 (1s 519 520 521 522
Kgp = 0.00533333
Potential energy -13835.95140
Kinetic energy
Virial theorem
6917.976860
-1.99999966
Orbital
1s
2s
3s
Energy
-1177.18495
-180.94851
-37.93385
16524617. 2851879.9 747606.22 216669.56 66570.817 21349.644 7349.1960 2763.6126 1124.9154 489.20524 221.43068 102.60686 48.267266 22.664814 10.800470 5.0798598 2.4017248 1.1184994 .47349962 .24041397 .10988872 .04429043
9000093 9000564 9002614 .0011609 9048539 .0187678 .0615889 .1630512 .3184327 .3776483 .1858380 .0145992 .0025227 -.0017733 .0011663 -9007995 9005 102 -.0002865 9001656 _.0000881 9000213
-9000030 -9000183 -9003774 -.0015848 -.0061856 -.0209181 -.0594168 -.1366349 -.2220884 -.1458157 .3353441 6457995 .2187269 9038826 9024480 -.0013821 .0005410 -9003023 .0001603 -9000369
.OOOoO13 9000082 9000378 .0001682 9007061 JO27628 JO93720 .0269313 9633187 .1085751 .0776297 -.2250889 -6444590 -. 1326949 .9139455 .4229380 9000739 .0114931 -9055 168 .0028090 -9007029
4s
-7.24383 -.OOOOOO6 -9000037 -9000171 -9000757 -9003190 -9012442 -9042407 -.0121524 -.0289179 -.0495347 -.0375719 .1139108 .3380380 9996781 -.8729044 -.5152215 .9289641 .5887226 .0245069 9032584 -9003406
5s -0.82088 .OOOoOO2 .OOOOO12 9000058 9000258 9001085 JO04231 9014435 9041344 9098610 .0168902 .0129547 -.0396243 -.1185497 -.0377471 .3471833 .2114097 -.5043604 -.5772093 .2630416 .6740756
137 TABLE 53-01. I
SG 57 58 59 510 511 512 513 514 Cl5 $16 517 $18 (19 ho 521 522
$3 SQ 510 $11 212 513 514 515 (16 517 518 cl9
2P
( Zls, 17p, 12d; 22 < )
(continued)
Orbit al
2P
3P
Energy
-169.65953
-33.12166
21349.644 7349.1960 2763.6126 1124.9154 489.20524 221.43068 102.60686 48.267266 22.664814 10.800470 5.0798598 2.4017248 1.1184094 .47349962 .24041397 .10988872 .04429043
.0003300 JO14854 .0076613 .0299967 a77706 .2443327 .4038644 .3181398 .0739923 .0020566 .0001653 -.0001281 -.00003 19 .0000132 -.OOoOO97 .ooooO52 -.OOOOo11
Orbit al
3d
Energy
-24.28513
2763.6126 1124.9154 489.20524 221.43068 102.60686 48.267266 22.664814 10.800470 5.0798598 2.4017248 1.1184094 .47349962
.0001721 MKKt288 m51793 .0239180 .0859634 .2324785 .3985601 .3579906 .1176382 II062637 .0012047 -a003489
-.0001536 -.Om6929 -.0036005 -.0143114 -XI482293 -. 1273407 -.2269036 -. 1292777 .3463411 SW4867 .1985379 m54359 .0031715 -SKI14498 .ooO8615 -.ooO3624 .OOOo854 4d -2.40077 -.OOoO719 -.ooO3783 -.0021656 -.0099246 -.0365508 -a994290 -. 1676034 -.0983402 .2312823 .4798290 .3671155 .1013194
4P
5P
-5.47286
-0.40292
.0000672 .0003017 XI015788 XI062648 .0213469 .0567556 .1035034 .0513008 -.2173165 -.4354725 .1006816 .6770578 .3723590 .0313421 MI16394 JO04388 .0001950
-.Ooool97 -.0000892 -.0004635 -.0018513 -.0062797 -.0168247 -.0305476 -.0152021 .0689258 .1375470 -.0483855 -.2926079 -.1618851 .2744841 .4612752 .3972580 .0624836
138 TABLE 53-02.
I
Nuclear charge No. of electrons
“P
( 23s, 18p, 12d; 24 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
53 53
S 23 5 0
P 18 3 5
D 12 2 0
Coupling coefficients K,P” = -0.06666667
Total energy -6917.977638
51 52 53 54 55 SC h ss 59 510 511 512 513 Cl4 515 SlG 517 518 519 s20 $21 522 523 524
K,M = 0.00533333
Potential energy -13835.94910
Kinetic energy
ViriaI theorem
6917.971450
-2.oooooo90
Orbit aI
IS
2s
3s
4s
58
Energy
-1177.18599
-180.94909
-37.93428
-7.24413
-0.82099
55659284. 9634749.3 2557133-l 815706.72 263868.70 88754.657 30548.501 10940.161 4186.5895 1708.8359 739.98532 336.22002 156.82315 74.798241 36.145361 17.320341 8.5160864 4.0996382 1.9894281 96502538 .42308810 .21048106 .10324373 94556301
9000020 .0000126 6000524 9002092 9008367 6031484 .0115223 .0376523 .1049158 .2344562 .3655551 .3045245 .0826374 9017356 9007458 -9004042 9001614 -9000990 6000642 -9000328 9000172 -9000089 9000023
-.OOOOOO7 -.OOOOO41 -9000170 -9000680 -9002719 -6010265 -Xl037808 -.0126019 -.0367880 -9916986 -. 1790694 -.2189520 .0195282 5407891 .5084304 .0853066 9035420 -9019345 .0012482 -6008826 6094955 -9002573 .0000700
.OOOOOO3 -.OOOOOO1 6000018 -.OOOOOO8 6000076 -6000034 6000303 -9000137 9001211 -9000546 9004577 -9002063 -6007608 6016861 .0056401 -9025445 .0165604 -6074886 9419862 -.0190271 9847253 -.0387429 .1111582 -.0514069 -.0130715 9059178 -.4189347 .2138884 -.5893844 .3276522 3010182 -.2025731 .8823895 -.9831941 .1987986 -9450443 .9712277 .0100701 -9019764 .3932853 .0019307 .0115795 -9011771 .0021208 -.0000569 6003047
.OOOOOO0 .OOOOOO3 9000012 9000046 9000186 9000702 .0002587 9008662 JO25465 9064859 .0131915 .0176412 -.0021957 -.0740954 -.1174759 .077&M .3967764 .0084409 -.5817400 -.4492346 .4258115 .6145009 .3362867
139
TABLE 53-02. I
57 58 59 510 511 512 513 514 515 SlG 517 518 519 f20 c21 522 523 524
510 s-11 f12 s-13 514 515 SlG 517 518 519 520 (21
2P
( 239, 18p, 12d; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-169.66016
-33.12213
-5.47313
-0.40303
.0000353 .0001466 .0007705 a031929 .0114795 .0340396 .0774708 .1008856 -.0267956 -.3302653 -.3387455 .3212313 .6399179 .2578152 .0190315 .0011505 a005759 .0001033
-.0000104 -.0000429 -.0002281 -a009364 -.0033977 -.0100104 -.0230376 -.0296212 .0082580 .1058536 .1036629 -. 1286993 -2910869 -.0861891 .3464104 A424426 .3331668
30548.501 10940.161 4166.5895 1708.8359 739.98532 336.22002 156.82315 74.798241 36.145361 17.320341 8.5160864 4.0996382 1.9894281 96502538 .42308810 .21048100 .10324373 .04556301
BOO1736 BOO7220 .0037591 .0154374 .0538651 .1522314 .3188454 .3967493 .2098289 .0273361 .0011660 -.0006051 .0003057 -.0002501 BOO1473 -.0000957 .0000442 -.0000110
-.0000806 -.0003371 -.0017570 -.0073106 -.0260266 -.0769128 -.1715684 -.2235253 .0210490 .5025327 .4855755 IN78733 AI038465 BOO1269 BOO2876 -BOO2624 .0001061 -.0000327
Orbital
3d
4d
Energy
-24.28552
-2.40099
1708.8359 739.98532 336.22002 156.82315 74.798241 36.145361 17.320341 8.5160864 4.0996382 1.9894281 96502538 .42308810
BOO4837 .0020828 .0106478 .0427350 .1310852 .2954717 A090589 .2704595 AM61234 .0010385 .0010681 -BOO3186
-.0002029 -BOO8448 -.0044819 -.0177567 -.0563963 -.1253723 -. 1670305 -.0126138 .3222714 .4606930 -2937291 .0736609
140 TABLE 53-03.
I
Nuclear charge No. of electrons
Coupling
Total energy -6917.978052
52 53
$4 $6 SC $7 g8 s9 510 511 512 513 514 515 S-16 517 $18 519 520 Sil 522
( 238, 18p, 13d; 24 g )
Symmetry Number of Number of Open-shell
53 53
S 23 5 0
species basis functions closed shells occupation
P 18 3 5
D 13 2 0
coefficients
K;r” = -0.06666667
f1
2P
K;”
= 0.00533333
Potential energy -13835.94730
Kinetic energy 6917.969220
Orbital
1s
2s
3s
Energy
-1177.18597
-180.94912
-37.93434
43798812. 7958696.7 2208276.1 711488.89 232229.81 77563.323 26614.639 9518.8812 3633.0285 1485.6674 646.30117 295.87727 139.49145 67.197198 32.647340 15.976484 7.9683698 3.8601582 1.8753171 .92224446 .41411648 .21099994
523
.10339493
$24
SM27Q630
.OOOOO27 .0000153 .0000620 JO02453 BOO9821 JO37478 .0136416 AM45173 .1221015 .2614308 .3750143 .2682932 .0563986 .0013014 -BOO0742 BOO1442 -BOO2068 .0001434 -.0000914 .0000568 -.0000319 .0000162 -.OOQOO42
Virial theorem
-.OOOOOO9 -.OOOOO50 -.0000201 -.0000797 -.0003192 -.0012227 -St044830 -.0149665 -.0433081 -.1050522 -* 1939275 -.2050260 AI941502 .5863662 A19664 .0542769 .0059960 -.0035432 HI21745 -.0014119 BOO7948 -BOO4059 .0001044
.OOOOOO4 .OOOOO22 .OOOOO9O .0000355 BOO1422 BOO5451 .002OUO3 .0067005 .0195351 AM82699 .0926137 .1055764 -.0581639 -.4814348 -.5270334 .4311268 .8257451 .1592063 XI84886 -.0020304 JO18345 -.0010951 BOO2676
-2.OOOOO128
48
5s
-7.24418
-0.82100
-.OOOOOO2 -.OOOOO10 -.OOOOO40 -.0000160 -.0000641 -BOO2458 -.0009023 -.0030246 -JO88325 -.0219079 -.0423833 -.0491141 .0280079 .2477272 .3000034 -.3071663 -9660153 .0875172 9637924 .3337882 .0128069 .0000829 .0005229
.OOOOOO1 .OOOOOO3 .OOOOO14 .OOOOO55 .0000218 .0000837 AI003067 .0010298 .0030029 AI074718 .0144259 .0169046 -.0099075 -.0858416 -.1087178 .1187638 .3906822 -.0504103 -6006487 -.3971723 .4351756 .5992752 .3412623
141 TABLE 53-03. I
h
sa 29
510 511 512 513 Cl4 (15 $16 $17 SlS (19 520 521 522 523 524
59 fl0 $11 212 513 514 515 $16 517 518 S-19 (20 f21
2P
(continued)
( 238, 18p, 13d; 24 5 )
Orbital
2P
3P
4P
5P
Energy
-169.66017
-33.12217
-5.47317
-0.40304
26614.639 9518.8812 3633.0285 1485.6674 646.30117 295.87727 139.49145 67.197198 32.647340 15.976484 7.9683698 3.8601582 1.8753171 .92224446 .41411648 .21099994 .10339493 .04270630
.0002206 XI009217 .0047856 .0192801 .0653567 .1751045 .3404756 .3816433 .1735532 .0172668 JO17513 -.0009943 .0005279 -XI003769 JO02266 -.0001419 .0000597 -.0000136
Orbit al
3d
Energy
-24.28560
3633.0285 1485.6674 646.30117 295.87727 139.49145 67.197198 32.647340 15.976484 7.9683698 3.8601582 1.8753171 .92224446 .41411648
.0000940 .0005070 XI028885 .0134875 .0511115 .1508200 .3130483 .3967395 .2456002 .0542438 mO9613 JO06727 -.0002066
-.0001026 -JO04296 -XI022433 -.0091400 -.0318022 -.0891507 -. 1858043 -.2096257 .0799334 .5291427 .4404999 .0791950 XI029462 .0000839 .0002548 -.0002292 .0000816 -.0000241 4d -2.40103 -.OOoO377 -.0002143 -.0011767 -.0056709 -.0213 144 -.0649730 -.1324883 -. 1587767 .0140604 .3463996 .4532401 .2686940 x%79222
.OoOO450 .ooO1867 JO09844 JO39921 .0140502 .0395013 .0842407 XI936458 -.0587545 -.3538758 -.2942704 .3776564 .6223231 .2227428 .0186001 -.0002001 .0012199 -.OOOO6O7
-.0000133 -.OOoO547 -.0002912 -.0011716 -.0041580 -.0116221 -.0250669 -.0274112 .0179807 .1138249 .0880709 -. 1500242 -.2881729 -.0605280 .3470530 .4282966 3454716 .0557705
142 TABLE 53-04.
I
Nuclear charge No. of electrons
2P
( 239, 19p, 13d; 24 5 ) Symmetry Number of Number of Open-shell
53 53
S 23 5 0
species basis functions closed shells occupation
P 19 3 5
D 13 2 0
Coupling coefficients qg
= -0.06666667
Kiq’ = 0.00533333
Total energy
Potential energy
-6917.979183
S-1
s2 53 54 55
!k 57 ss ss 510
Sll 512 513 (14 515
SlC 517
518 510 520 521 522 523 524
-13835.96630
Kinetic energy
ViriaI theorem
6917.987100
-1.99999886
Orbital
1s
2s
3s
Energy
-1177.18560
-180.94879
-37.93412
28914977. 5108349.7 1370227.9 421376.41 133722.13 44115.505 15336.873 5740.5978 2339.6937 1024.9685 474.47136 227.72307 110.91103 54.635034 26.961120 13.427839 6.7744567 3.3211334 1.6286266 .81634484 .37650239 .19180534 69651530 .03962555
6000045 6000272 6001170 9004881 .0019884 6075523 .0258788 .0750265 .1756357 .3101737 .3483516 .1797031 .0219772 9012633 -.0007531 .0005187 -6004171 6002772 -9001780 6001085 -9000597 9000297 -.OoOOO77
-.OOOOO15 -6000088 -.0000380 -JO01587 -6006470 -.0024719 -6085803 -.0257984 -9653180 -.1366112 -.2079141 -. 1429169 .2545425 .6165778 .3076662 .0213627 .0039796 -9023390 .0012600 -9008129 6004464 -9002202 6000578
.OOOOOo7 6000039 9000169 .0000707 .0002883 .0011025 .0038331 .0115880 .0296627 6636568 .1016313 .0765260 -. 1675863 -.5683016 -.3470173 .6671032 .6743399 .0770891 .0115602 -6051167 .0031713 -9017081 6004309
4s
5s
-7.24412
-0.82102
-.OOOOOO3 -.OOOOO18 -.OOOOO76 -9000319 -.ooo4977
-.0017280 -9052403 -.0134094 -.0290462 -9465381 -.0364882 .0835177 .2963044 .2132963 -.5407576 -.8611051 .3948576 .8968007 .2153076 9098827 -9011856 9007821
.OOOOOO1 .OOOOOO6 6000026 9000109 .0000441 9001694 6005872 6017852 .0045570 .0099230 .0158181 .0127046 -.0293600 -. 1028071 -.0797488 .2134603 .3488865 -. 1926973 -.6258714 -.2653819 .5183788 .5666944 .2792119
143 TABLE 53-04. I
$3 $7 50 59 510 511 512 513 514 515 SlG 517 518 $19 520 521 522 523 524
29 510 511 512 513 $14 $15 516 517 $18 $19 520 521
2P
(continued)
( 238, lgP, 13d; 24 < )
Orbital
2P
3P
4P
5P
Energy
-169.65990
-33.12197
-5.47312
-0.40308
-.0000429 -a001942 -.0010369 -.0042947 -.0153946 -.0465137 -.1149170 -.2061774 -. 1620193 .2049229 .5677173 .3366373 .0425048 a027339 -.0005899 .0005116 -.0003701 .0001400 -.0000347
.0000186 .0000853 .0004509 .0018874 .0067308 .02063 12 .05 10894 .0941621 .0689039 -.1290983 -.3971487 -. 1674702 .4945990 .5602619 .1528025 .0137854 -.0009634 DO14418 -a001437
-.OOOOO55 -.0000252 -.0001322 -a005579 -a019772 -a061062 -.0150491 -.0280406 -.0199339 .0397154 .1284149 .0432135 -. 1957021 -.2726635 .0060502 .3855974 .4130083 .3078215 Sk443852
44115.505 15336.873 5740.5978 2339.6937 1024.9685 474.47136 227.72307 110.91103 54.635034 26.961120 13.427839 6.7744567 3.3211334 1.6286266 .81634484 .37650239 .19180534 a965 1530 .03962555
.0000923 .0004167 .0022206 m91188 .0321907 a941143 .2210907 .3691756 .3323995 .1113379 .0070109 ml9334 -.0005598 .0002263 -.0001735 .0001002 -.OOOO607 .0000260 -.OOOOO55
Orbit al
3d
4d
Energy
-24.28535
-2.40099
2339.6937 1024.9685 474.47136 227.72307 110.91103 54.635034 26.961120 13.427839 6.7744567 3.3211334 1.6286266 .81634484 .37650239
a002442 .0010104 .0051612 .0210169 .0716603 .1896927 .3452658 .3749733 .1882659 .0321703 .0004089 a002937 -.0001032
-.0000996 -JO04224 -JO21226 -JO88178 -.0301391 -.0817420 -.1451231 -. 1388347 .0850525 .3935290 .4270798 .2167841 .0508502
144 TABLE 53-05.
I-
Nuclear charge No. of electrons
Total energy -6918.069666
Cl (2 53 54 a
SG c7 58 $9 510 511 (12 513 514 $15 SIG 517 (18 519 520 s21 522
‘S
( 21s, 17p, 12d; 22 5 )
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
53 54
Potential
Orbital
1s
Energy
-1176.89115
23220376. 3284211.0 764092.71 216669.56 65588.279 21184.539 7349.1960 2766.9007 1127.0292 490.06512 221.43068 102.60686 48.335266 22.744338 10.872042 5.1537495 2.4308994 1.1134635 .45202999 .20442370 .08449773 .02937552
energy
Kinetic energy
-13836.13310
.OOOOO65 .0000532 .0002638 a011796 XI049557 .0187545 a613797 .1627909 .3178116 .3782356 .1863929 .0143473 .0026854 -XI018843 XI012373 -BOO8250 a004934 -BOO2509 BOO1234 -.0000588 .0000148
S 21 5 0
3s
-180.65496 -37.64032 -.OOOOO21 -.0000173 -.0000857 -.0003835 -.0016180 -.0061825 -.0208450 -.0593217 -.1362723 -.2223216 -.1461062 .3349982 A445212 .2201079 .0041247 AI024615 -.0013260 .0004630 -.0002219 .0001069 -.0000254
D 12 2 0
Virial theorem
6918.063400
2s
P 17 4 0
-2.OOOOOO91
4s -6.95030
.OOOOOO9-.oooooO4 .OOOOO77 -.OOOOO35 .0000382 -.0000172 .0001709 -.OOoO770 BOO7209 -.0003256 .0027613 -AI012437 a093395 -.0042246 .0268861 -.0121353 a631503 -.0288225 .1086548 -AM96158 .0778293 -.0375232 -.2249542 .1134842 -AM24213 .3376709 -. 1380632 .1010460 9060944 -.8576489 .4303221 -.5367819 XI050768 .9252229 .0091711 A044087 -JO36856 .0169260 JO16525 .0052187 -.0004418 -.0009310
5s -0.55613 .OOOOOO1 .OOOOOll .OOoOO57 .0000254 .0001077 .m4111 Al013982 .0040131 .0095572 .0164399 .0125973 -.0384273 -.1149662 -.0374834 .3318898 .2128236 -.4827836 -.5756516 .3438437 .6949313 .3145210
145 TABLE 53-05. I-
SG 57 S8 SQ 510 (11 512 513 514 515 SIG 517 518 519 520 521 522
58 SQ $10 511 (12 513 514 515 SIG 517 518 519
lS
( 218,
17p, 12d; 22 5 )
(continued)
Orbital
2P
3P
Energy
-169.36612
-32.82851
-5.18014
-0.12896
-.0001551 -.0006889 -.0035949 -.0142482 -.0482054 -.1275227 -.2266377 -. 1295105 .3426113 .5995797 .2026774 .0074170 .0024449 -.0008648 .0004510 -.0001802 .0000460
.0000679 .0003002 .0015768 .0062416 .0213424 .0568784 .1034057 .0515490 -.2151663 -.4340888 .086Q400 .6822616 .381Q453 .0261212 .0018806 -.0005381 .0001960
-.0000185 -.0000821 -.0004285 -.0017069 -.0058119 -.0156037 -.0282530 -.0141275 a631171 .1269785 -.0400531 -.2715467 -. 1536222 .30382QO .4715023 .3629182 .0868549
21184.539 7349.1960 27669007 1127.0292 490.06512 221.43068 102.60686 48.335266 22.744338 10.872042 5.1537495 2.4308994 1.1134635 .45202999 .20442370 .08449773 .02937552
.0003332 .0014768 .0076488 .0298672 .0977256 .2446908 .4033592 .3178570 .0745245 .0021396 .0001760 -.0001336 -.0000273 .OOOOO69 -.0000051 .0000023 -.OOOOOo6
Orbit aI
3d
4d
Energy
-23.99187
-2.10785
2766.9007 1127.0292 490.06512 221.43068 102.60686 48.335266 22.744338 10.872042 5.1537495 2.4308994 1.1134635 .45202999
.0001718 .0009231 m51731 .0239460 .0858703 .2315665 .3967926 .3575448 .1198302 .00748QO .OOOQ111 -.0002635
-.0000716 -.0003769 -.0021583 -.OOQ9463 -.0364674 -.0991066 -.1666082 -.1003212 .2238670 .4835741 .3775431 .0964261
4p
5P
146 TABLE 54-01.
Xe
Nuclear charge No. of electrons
Total energy -7232.132034
lS
( 215, 17p, 12d; 22 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
54 54
Potential energy -14464.26350
Kinetic energy
S 21 5 0
P 17 4 0
D 12 2 0
Virial theorem -2.OOOOOO07
7232.131500
Orbital
IS
2s
38
48
58
Energy
-1224.39658
-189.33955
-40.17516
-7.85585
-094418
17406192. 3011538.7 53 792091.87 k 230587.85 55 71055.064 SG 22818.101 s-7 7854.5129 58 2951.2282 SCJ 1201.3225 S-10 522.83644 (11 237.19332 512 110.24499 513 52.022218 514 24.524048 (15 11.720477 (16 5.5464559 517 2.6340904 frs 1.2352425 $19 .52594356 520 .26702167 51 52
521
.12420075
522
II4985604
.OOOOOQl .OOoO551 .0002540 .0011219 JO46823 .0181052 .05Q6087 .1586503 .3126628 .3787187 .lQ48415 .0175877 .0023974 -.0016917 .0011284 -.0007859 .0005047 -MI02841 .0001636 -.0000874 .0000215
-.OOOOO30 -.0000179 -MI00827 -MI03651 -.0015306 -.0059722 -.0202479 -.0577OQO -. 1333917 -.2198666 -.1552231 .3084857 6492939 .2412218 JO49759 II032741 -.OOlQ407 .0008551 -JO04836 JO02595 -.OOoO617
.OOOOO13 -.OOOOOO6 -.OOOOO36 -.0000169 .0000370 -.0000744 .0001634 -MI03128 .0006846 -.00121Q6 .0026776 .OOQ1060 -.0041669 -.0119793 .0262480 -.0286325 a320042 -.04Q6QO3 .1076803 -MO3415 .0827213 .1052775 -.2057587 .3382547 -.6386522 .1339802 -.1874216 .8Q64983 -.8520046 -.58Q6441 .4632089 .9128545 .0030683 .6266Q62 .01275OQ .0277786 -.0062800 .0040320 .00321OQ -.0004302 -.0008250
.OOOOO13 .OOOOO59 .0000262 .OOOllOO .0004287 JO14662 .004212Q .OlOOQ36 .0175145 .0143787 -.0378874 -. 1226418 -.0520297 .3506162 .2538550 -.5140601 -.6303173 .2885517 .6791259 .4024021
147
TABLE 54-M. Xe
S-G h St3 63 Cl0 (11 $12 513 514 515 516 517 518 510 520 521 522
S8 s9 Cl0 511 512 513 514 515 SlG 517 518 Cl9
‘S
( 21s, 17p, 12d; 22 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-177.78177
-35.22113
-6.00791
-0.45703
-.0001470 -.0006647 -.0034598 -.0137836 -AM65570 -. 1236925 -.2246767 -.1424655 .3222080
.0000653 BOO2936 .0015404 .0061212 .0209205 .0559236 .1040882 .0589137 -.2060240 -A475644 .0681298 .6821963 .3875591 .0326886 .0010076 -BOO1494 .0001112
-.oooo2oo -.OoOO9O5 -BOO4714 -JO18863 -JO64159 -.0172897 -.0320365 -.0182486 .0684408 .1480140 -.0387251 -.3128506 -. 1767049 .3014345 .4617796 .3824426 .0579136
22818.101 7854.5129 2951.2282 1201.3225 522.83644 237.19332 110.24499 52.022218 24.524048 11.720477 5.5464559 2.6340904 1.2352425 .52594356 .26702167 .12420075 .04985604
BOO3144 .0014176 Al073297 .0287601 LB40556 .2365952 .3987280 .3274130 .0822172 .0023890 .0003605 -BOO2553 .0000378 -.0000313 .0000179 -.OOOOO67 .OOOOO16
.2166915 .0071389 A034323 -.0016185 BOO9956 -.0004040 .0000981
Orbital
3d
4.d
Energy
-26.11843
-2.77750
2951.2282 1201.3225 522.83644 237.19332 110.24499 52.022218 24.524048 11.720477 5.5464559 2.6340904 1.2352425 .52594356
.0001643 BOO8860 JO49476 .0228285 .0825170 .2254777 .3941256 .3644486 .1246635 .0075709 .0011150 -BOO3335
-.0000703 -BOO3715 -.0021204 -.0097370 -.0359901 -.0991899 -. 1705725 -. 1077534 .2249283 .4868931 .3676133 XI967270
148 TABLE 54-02.
Xe
Nuclear charge No. of electrons
Total energy -7232.135320
( 23s, 18p, 12d; 24 5 )
s
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
54 54
Potential energy -14464.26600
Kinetic energy
1s
2s
3s
Energy
-1224.39756
-189.33997
-40.17549
.OOOOO17 6000115 .0000527 MI02138 .0008705 .0032871 .0116550 .0368071 II981224 .2149771 .3454020 .3202296 .1113136 JO36764 .0018112 -6012049 .0007166 -.0004766 .0003139 -.0001743 .0000921 -6000474 .0000129
23 5 0
-.OOoOOO6 -.0000037 -.0000171 -.0000696 -6002834 -.0010728 -6038321 -.0123295 -.0344039 -.0832424 -. 1643982 -.2177214 -.0456187 .4704594 .5705052 .1292663 .0053689 -.0017502 .0011963 -.0008872 .0004900 -6002517 .0000709
.oOOOOO2 .OOoOO17 .OOOOO77 6000311 6001267 .0004801 6017159 6055389 .0155465 ,038 1984 .0777563 .1096268 .0247847 -.3469789 -.6304929 .1115583 .9196885 .3001680 -.0016927 .0069587 -6027451 6012223 -6003527
P 18 4 0
D 12 2 0
Virial theorem
7232.130660
Orbital 66136934. s2 11033719. 53 2761417.0 54 842223.18 SE, 268846.58 SC 89181.590 57 30987.339 5s 11335.594 so 4468.1172 510 1885.4290 511 837.41958 $12 387.71592 513 182.94167 514 87.535455 515 42.157866 516 20.366928 517 9.9854703 518 4.7376043 $19 2.3013613 520 1.1159395 521 .48552150 h2 .23648186 523 .11576478 524 .05620920 51
‘S
-2.OOOOOO65
4s
5s
-7.85607
-0.94427
-.OOOOOO1 -.OOOOOO8 -6000035 -.OOOO142 -6000579 -6002187 -6007840 -.0025240 -6071219 -.0174644 -.0360451 -.0508579 -.0130135 .1792853 .3448840 -.0598352 -.9754990 -.2710211 .9880380 .4693021 .0228968 -6002254 .0006831
.OOoOOO0 .OOOOoO3 .OOOOO12 6000050 6000204 6000769 .0002756 9008879 .0025046 .0061499 .0126983 .0179940 6045772 -6643362 -. 1267148 .0231752 .4061391 .1128544 -.5920235 -.5318232 .4204218 .6526615 .3208425
149 TABLE 54-02. Xe
h $8 f9 $10 $11 512 $13 514 $15 SlG 517 $18 519 s20 521 522 $23 524
SlO 511 512 513 514 $15 ZlG 517 518 519 520 221
‘S
( 23s, 18p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-177.78224
-35.22148
4.00812
-0.45713
-.0000843 -a003292 -JO16319 -JO64268 -.0223631 -x%61757 -. 1546283 -.2281605 -.0454093 .4380896 .5442001 .1405052 JO16556 SKI24661 -.0010038 .0005982 -.0002946 .0000837
.0000374 .0001456 .0007252 .0028521 JO99942 .0297284 .0705985 .1051933 SKI83414 -.2872472 -.3977720 .2323451 .6671347 .2989627 .0249242 -JO06893 a006764 -a001454
-.0000116 -.OoOO443 -.0002241 -.0008710 -JO30869 -MI91072 -.0218937 -.0322525 -.0024990 a961219 .1295866 -.1014701 -.3167792 -.1170249 .3590951 a4678206 .3037907 .0632557
30987.339 11335.594 4468.1172 1885.4290 837.41958 387.71592 182.94167 87.535455 42.157866 20.366928 9.9854703 4.7376043 2.3013613 1.1159395 .48552150 .23648186 .11576478 .05620920
.0001804 .0007030 .0034700 .0135338 .0461471 .1313442 .2886589 .4013270 .2508792 .0414829 .0022776 -.0009230 JO05332 -JO03978 .0002327 -.0001554 .0000777 -.0000225
Orbital
3d
4d
Energy
-26.11871
-2.77767
1885.4290 837.41958 387.71592 182.94167 87.535455 42.157866 20.366928 9.9854703 4.7376043 2.3013613 1.1159395 .48552150
SKI04328 .0016644 .0087119 .0347543 .1135454 .2694490 .4016878 .3097234 .0855475 .0019516 .0013082 -.0003823
-.0001873 -.0006872 -.0037790 -.0147657 -.0501206 -.1176424 -.1721348 -.0506585 .2974642 .4720690 .3138962 .0773264
150 TABLE 54-03.
Xe
Nuclear charge No. of electrons
Total energy -7232.135654
51
52 S-3 54
55 SG h f8
59 510
(11 $12 513 514 515 SlG 517 518
(19 $20 521 522 $23 524
‘S
( 238, 18p, 13d; 24 ( ) Symmetry specie8 Number of basis functions Number of closed shells Open-shell occupation
54 54
Potential energy -14464.26630
Kinetic energy
s 23 5 0
P 18 4 0
D 13 2 0
Virial theorem -2.OOOOOO70
7232.130620
Orbital
1s
2s
38
48
58
Energy
-1224.39736
-189.33993
-40.17547
-7.85611
-0.94428
55603180. 9170317.9 2384591.1 750840.17 247022.00 83550.392 28899.639 10365.673 3966.3185 1619.6904 703.77373 321.58951 151.64127 73.119193 35.584372 17.476130 8.7799261 4.2809560 2.0806959 1.0158551 .46239579 .22527369 .11244222 .05614752
.0000022 .0000142 .0000614 .0002404 JO09432 .0035387 .0128721 .0419355 .1157675 .2521150 .3720646 .2814667 .0648383 .0018706 -.0001242 .0002100 -.0002656 .0001817 -.0001148 .0000709 -.0000389 .0000192 -.OOOOO53
-.OOOOOO7 -.OOOOO46 -.0000200 -.0000782 -.0003071 -JO11555 -.0042342 -.014OQ16 -.0409539 -.1004319 -.1890763 -.2108064 .0645906 .5667366 .4703975 .0668357 II064125 -.0036063 xl021923 -.0014292 .0007845 -.0003856 .0001073
.OOOOOO3 -.OOOOOO1 .OOOOO21 -.OOOOOO9 -.OOOOO41 -.0000160 .0000350 -MI00627 JO01373 -.0002358 .0005171 -.0008656 .0018967 -.00288Q4 .0063314 -II084793 .0185373 -.0212172 II462578 -.0418701 .0904224 -.0508230 .1083481 .0190645 -.0398342 .2381958 -.4577130 .3173153 -.5570282 .358OQQO -.2497712 -.9848503 .8510286 -.0147345 .1973930 .0062305 9921991 .3661943 JO03425 .0112205 .0004582 .0018677 -.0004015 .OOOOQ34 .0001521
.OOOOOO1 .OOwOO3 .OOOOO14
.0000830 .0003042 .0010169 .0029803 .0074788 .0147360 .0180645 -.0070183 -.0853856 -. 1185522 .0998922 .4124319 -.0023358 -.6373638 -.4470701 .4903QQl .6229761 .2Q40622
151 TABLE 54-03. Xe
57 58 s-9 510 Cl1 512 513 514 (15 $10 517 518 s19 $20 521 522 S-23 524
59 s-10 511 $12 513 514 515 SlG $17 $18 (19 520 521
‘S
( 23s, 18p, 13d; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-177.78218
-35.22146
~.00814
-0.45714
.0000425 .0001748 MI09239 .0037768 .0133923 .0382693 .0830063 XJ985648 -.0453950 -.3434084 -.3261300 .3418339 .6475921 .2354989 .0172564 .0000664 JO04487 -.0001071
-.0000131 -.OoOO534 -JO02850 -.0011555 -.0041322 -.0117402 -.0257537 -.0301359 .0145786 .1154942 .1036554 -.1444153 -.3160279 -XI688879 .3815103 .4598171 .2804024 .0615810
28899.639 10365.673 3966.3185 1619.6904 703.77373 321.58951 151.64127 73.119193 35.584372 17.476130 8.7799261 4.2809560 2.0806959 1.0158551 .46239579 .22527369 .11244222 .05614752
DO02047 MI0845 1 .0044114 .0178816 .0612706 .1666674 .3308422 .3866639 .1882191 .0211678 .0019235 -.0010421 .0005511 -.0003971 JO02364 -.0001530 .0000777 -.0000225
-.0000957 -.0003959 -.0020767 -.0085134 -.0298990 -.0850513 -.1806912 -.2158857 .0529307 .5090804 .4629344 XI956201 .0024234 .0008759 -.0002294 .0000947 -.0000462 .0000122
Orbital
3d
4d
Energy
-26.11870
-2.77770
3966.3185 1619.6904 703.77373 321.58951 151.64127 73.119193 35.584372 17.476130 8.7799261 4.2809560 2.0806959 1.0158551 .46239579
.0000855 JO04628 .0026605 .0125360 .0480042 .1437362 .3048514 .3957866 .2568367 XI617567 .0011417 .0008355 -.0002718
-X000352 -.0002009 -.0011124 -.0054117 -.0205476 -.0635710 -.I328287 -. 1642204 -.OOO6718 .3388752 .4690440 .2679213 .0634786
152 TABLE 54+4.
Xe
Nuclear charge No. of electrons
Total energy -7232.136718
( 23s, 19p, 13d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
54 54
Potential energy
P 19 4 0
D 13 2 0
Virial theorem
7232.137710
-1.99999986
-14464.27440
1s
2s
3s
Energy
-1224.39729
-189.33989
-40.17546
9000050 9000285 9001170 6004611 9018045 9067696 .0232391 9692712 .1683554 .3072479 .3557858 .1890581 .0246576 9013342 -6007397 6005199 -9004257 9002839 -6001834 .0001117 -9000613 9000306 -9000079
S 23 5 0
Kinetic energy
Orbital 27836858. 52 5004535.0 $3 1393237.9 54 444046.84 a 146739.32 SC, 49486.969 57 17366.743 58 6469.8445 $9 2594.6977 Cl0 1117.8149 (11 510.59046 (12 243.20423 513 118.58010 514 58.745241 s-15 29.134164 S-16 14.594803 517 7.4329224 518 3.6685354 $19 1.8170005 s-20 .91913703 521 .42607960 522 .21882832 $23 .11141504 524 94678075 $1
‘S
-9006016 -9900093 -9000380 -9001501 -9005879 -9022172 -9077027 -.0237414 -6621883 -.1335990 -.2090912 -.1513109 .2324410 .6103362 .3303906 .0261132 6047379 -9028446 6016124 -9010376 .0905711 -9002828 9000744
9000041 9000170 9600671 9002629 9034537 .0106986 .0283219 9623674 a1023661 .0809813 -.1523836 -.5558094 -.3853650 .6178530 .7097344 .1001787 6097374 -9036995 9024168 -9013640 6003367
4s
5s
-7.85613
-0.94432
-.OOOOOO3 -6009019 -9000078 -9001198 -9004531 -6015749 -9048910 -.0129527 -.0287506 -6474573 -.0388404 .0764891 .2932999 .2358248 -.4961854 -9038921 .3116273 .9298770 .2461324 .0126966 -9013197 9009423
6000091 .OOOOOO7 6000027 9000108 9000421 6001595 6005533 9917222 9045511 .0101500 .0166847 .0139538 -.0278210 -. 1052682 .2027460 .3801377 -. 1569463 -6652962 -.3054538 .53 10875 .5674627 .2892695
153
TABLE 54-04. Xe
SG $7 58 SQ 00 $11 512 513 514 515 SlG 517 518 s-19 s-20 s21 522 $23 $24
SQ fl0 511 512 513 514 515 f1G 517 518 !hQ 520 521
‘S
( 238, 19p, 13d; 24 5 )
(continued)
Orbit al
2P
3P
4P
5P
Energy
-177.78221
-35.22146
-6.00817
-0.45719
.oooO166 .0000746 .0004055 .0017634 SKI64896 .0203477 .0509385 .0943032 .0742496 -.1180454 -.3952063 -.2006257 .4695411 .5804663 .1667416 .0153523 -.0019671 .0012043 -.0002510
-.OOoOO51 -.0000230 -.0001240 -a005435 -DO19875 -JO62793 -.0156439 -.0292965 -.0224392 .0379275 .1338104 .0570098 -.1961140 -.2988247 .0010002 .3992529 .4104314 .3017622 a453906
49486.969 17366.743 6469.8445 2594.6977 1117.8149 510.59046 243.20423 118.58010 58.745241 29.134164 14.594803 7.4329224 3.6685354 1.817ooO5 .91913703 .42607960 .21882832 .11141504 AM678075
.0000804 au03575 .0019580 AI083664 .0304531 .0912311 .2163907 .3632965 .3373052 .1209644 AM82783 .0012426 -a007557 AI003575 -.0002597 .0001526 -.0000952 .0000400 -.OOOOO88
-.0000375 -BOO1674 -.0009185 -.0039563 -.0146185 -AM52311 -.1128444 -.2035355 -. 1698749 .1814337 .5586392 .3576497 .0524260 .0020378 -.OOOOOOO .0001849 -a001547 .OOoO653 -.oOOO150
Orbital
3d
4d
Energy
-26.11867
-2.77772
2594.6977 1117.8149 510.59046 243.20423 118.58010 58.745241 29.134164 14.594803 7.4329224 3.6685354 1.8170005 .91913703 .42607960
.0002151 BOO9489 XI049270 .0203611 .0690112 .1833342 .3390181 .3757752 .1973715 .0369137 .0002402 .0004711 -.0001608
-.0000899 -.0004077 -.0020788 -JO87774 -.0297835 -.0812529 -. 1466248 -. 1453520 .0731089 .3900172 .4331802 .2186381 .0505514
154 TABLE 55-01.
Cs
2S
Nuclear charge No. of electrons
( 24s, 17p, 12d; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
55 55
S 24 5 1
P 17 4 0
D 12 2 0
Coupling coefficients
K,“,” = -l.oooooooO
Total energy
Potential energy
-7553.930146
cl c2 c3 c4 c6 cc c7 cs cE) cl0 cl1 cl2 cl3
-15107.85660
Kinetic energy 7553.926490
Virial theorem -2.OOOOOO48
Orbital
1s
2s
38
4s
5s
6s
Energy
-1272.76802
-198.14340
-42.69268
-8.69514
-1.23137
-0.12358
14106183. 2159259.6 497763.70 139856.88 44049.338 15116.747 5650.5982 2293.2147 997.67362 454.50319 210.43111 98.936615 47.401851 514 22.920881 $15 11.306168 clG 5.4969461 cl7 2.6867987 (1s 1.3054313 cl9 .58037992 52(1 .27291822 521 .11623841 522 .07317647 (23 .02889565 (24 .01320488
.0000128 .0000968 a005053 .0021954 .0084916 .0288850 .0832017 .1930577 .3315033 .3475195 .1441175 .0064708 .0027755 -.0020045 .0013422 -.0009281 .0006141 -XI003634 .0002181 -.0001461 .0001252 -.0000839 .0000207 -.0000057
-.OOOOO42 .OOOOO19-.OOOOOO9 .OOoOOO3-.OOOOOOl -.0000315 .0000142 -.OOOOO65 .OOOOO24-.OOooO05 .0000739 -.0000341 -.0001646 .0000127 -.OOOOO29 -a007 166 XI003218 -JO01482 .0000551 -.0000125 -.0027867 .0012522 -.0005781 a002149 -.0000486 MI43361 -.0019978 -a096264 JO07428 -.0001681 .0130485 -JO60383 -.0288154 XI022455 -a005077 .0335112 -.0154847 -.0730353 JO57620 -.0013041 .0711OQ4 -.0332588 -. 1507696 .0123910 -.0028009 -.2220505 .1108175 -.0519333 .0193991 -.0043970 -.0945932 .0520287 -.0261018 .0098019 -.0022020 .4167157 -.2982125 .1547Q95 -.0587963 .0132891 6040986 -.6427844 .3527810 -.1365859 .0311606 .1669249 -.0139817 .0235X@ -.OOQ9546 .0020182 X063235 9047QOQ -.9236281 .4064257 -.0932817 .3816033 -.4581392 -.0008194 .2107372 -.0503526 .0006755 .0061052 .9320771 -.5755306 .1418763 -.0006753 XI085424 .5872Q99 -.6592036 .1688172 .0004300 -.0040201 .0300031 .3701763 -.1111198 -.0002898 XI024398 .0041368 .8350548 -.2931527 MI02572 -.0021319 -.0025630 .2408074 -.2930763 -.0001730 .0014183 .0019275 -.0321462 .0421758 .0000429 -.0003495 -.0004968 JO61048 .6798266 -.0000118 .0000962 .0001327 -.OOOQ459 .5073050
155 TABLE 55-01. Cs
a SG 57 50 so $10 511 $12 513 514 515 $16 517 518 519 (20 (21
(8 f9 $10 S-11 512 513 $14 515 Cl6 517 (18 (19
2S
( 248, l?p, 12d; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-186.31582
-37.59558
-6.76820
-0.68324
-.0000499 -JO02320 -.0012272 -.0051488 -.0185209 -.0577926 -.1448785 -.2319876 -.0832427 .3897075 .5662367 .1774967 .0065892 XI022115 -.0007360 .0003027 -.0000811
.0000224 .0001043 a005513 .0023195 .0083674 .0263245 .0667983 .1088378 .0283808 -.2567901 -.4262302 .1387121 .6725076 .3579638 .0326951 .0004085 .0000588
-.OooOO75 -.0000347 -.0001854 -.0007733 -XI028142 -.0088007 -.0225492 -.0364941 -a094497 a936654 .1536374 -.0727817 -.3464191 -.1777425 .3665947 .5836557 .2546048
44049.338 15116.747 5650.5982 2293.2147 997.67362 454.50319 210.43111 98.936615 47.401851 22.920881 11.306168 5.4969461 2.6867987 1.3054313 .58037992 .27291822 .11623841
.0001064 .0004932 .0026014 .0108143 .0382234 .1149739 .2717578 .4059670 .2771817 .0550673 XI022565 -XI004468 mm2196 -.0002181 .0001045 -.0000495 .0000133
Orbital
3d
4d
Energy
-28.22590
-3.37922
2293.2147 997.67362 454.50319 210.43111 98.936615 47.401851 22.920881 11.306168 5.4969461 2.6867987 1.3054313 .58037992
.0003100 .0013082 .0070104 .030243 1 .1031557 .2536865 .3954173 .3265989 .1029129 .0056201 JO09856 -.W3028
-.0001365 -a005592 -.0030939 -.0132208 -a464135 -.1142044 -. 1740834 -.0775761 -2595730 .4803582 .3384683 .0867918
156 TABLE 56-01.
Ba
Nuclear charge No. of electrons
‘S
Potential energy
-7883.540002
$9
cl0 cl1 q12 $13
cl4 cl5 cl6 517
(1s
520 <21 522 (23 ~24
Symmetry species Number of basis functions Number of closed shells Open-shell occupation
56 56
Total energy
cl c2 (s c4 (a cG c7 (s
( 248, 17p, 12d; 24 ( )
-15767.07620
Kinetic energy 7883.536210
S 24 6 0
P 17 4 0
D 12 2 0
Viiial theorem -2.OOOOOO48
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1322.09279
-207.15433
-45.28072
-9.55623
-1.51258
-0.15747
17824305. 2647015.3 609901.13 166199.63 50709.379 17123.040 6308.8089 2544.7944 1105.1630 505.65673 237.69387 113.18113 54.349692 26.016202 12.663033 6.0977129 2.9331053 1.3964440 .62748175 .28783424 .12338579 99714184 .03596681 .01691589
6000102 .0000786 9004143 .0019141 .0076002 .0263769 -0774457 .1819811 .3201885 .3515823 .1653528 .0135213 .0019641 -9013755 .0009043 -9006404 6004269 -9002617 6001681 -9001263 9002008 -9001589 9000189 -.0000051
-.OOOOO33 .OOOOO15-.OaOOOO7 .OOOOOO3-.OOOOOO1 -.0000256 .0000115 -.OOOOO54 .OOOOO21-.OOOOOO6 -9001352 9000609 -9000284 6000111 -6000031 -XI006251 6002818 -9001311 .0000512 -9000141 -6024965 .0011254 -.0005252 6002050 -.OOOo564 -XI087786 9039688 -6018471 6007209 -9001986 -.0267604 .0121495 -6056826 9022192 -.0006109 -.0682003 .0313843 -.0146416 .0057185 -9015756 -.1431653 9675073 -.0319162 .0124896 -6034377 -.2160798 .1077484 -.0508813 .0199368 -.0055008 -.1262879 9685192 -.0345134 .0136456 -9037440 .3401456 -.2341051 .1227835 -6490258 .0134947 .6324750 -.6420720 .3510949 -. 1422284 .0394971 .2238245 -.1516557 .1145970 -6493897 .0135144 0049573 .8974005 -.8913220 .4112213 -.1153988 .0026598 .4516905 -.5826008 .2863680 -.0831810 -.0016183 .0072038 9448707 -.6183897 .1874982 .0007229 .0116338 .6176448 -.7441288 .2390764 -JO04434 -.0064067 .0178393 .4936827 -.1855133 .0003334 .0045160 .0122996 .8688153 -.4379473 -.0005178 -9072723 -.0174001 .1103969 -.5598978 .0004092 9057482 .0139023 6097469 .5119516 -.0000486 -9006856 -9016694 -.0050856 .7317636 .0000131 9001856 9004537 9016296 .3644329
157
TABLE W-O1. Ba
s5 SC 57 58 59 510 511 512 513 514 515 SlG 517 S-18 519 520 s-21
S8 SQ $10 (11 512 513 514 515 Cl6 517 518 cl9
‘S
( 24s, 17p, 12d; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-195.05586
-40.03967
-7.54916
-0.90372
.0000191 .0000933 .m990 .0021231 .0076771 .0240449 AI608470 .1074991 .0518289 -.2252939 -.4552465 .0872066 .6991120 .3677096 .0268847 AI020328 -BOO5318
-.OOOOO68 -BOO0332 -BOO1792 -.0007570 -AI027572 -AI085949 -.0219340 -.0385912 -.0185787 .0877686 .1773302 -.0575032 -.3874388 -.2015032 .4535420 .5992141 .1677492
50709.379 17123.040 6308.8089 2544.7944 1105.1630 505.65673 237.69387 113.18113 54.349692 26.016202 12.663033 6.0977129 2.9331053 1.3964440 -62748175 .28783424 .12338579
.0000892 .0004328 .0023197 .0097227 .0346050 .1035221 .2458891 .3947366 .3101170 .0750815 a022466 .0002067 -.0001760 -.OOOOO69 -.OOOoO12 -.oooooo5 .OOOOOO3
-.0000421 -.0002044 -.0010991 -a046449 -.0168143 -.0520655 -. 1307280 -.2257274 -.1262641 .3386154 .5959852 .2091821 SKI81484 .0026804 -.0010370 BOO4334 -.0001179
Orbital
3d
4d
Energy
-30.40222
-4.00136
2544.7944 1105.1630 505.65673 237.69387 113.18113 54.349692 26.016202 12.663033 6.0977129 2.9331053 1.3964440 .62748175
BOO2687 .0011634 .0060354 .0257798 .0889920 .2340082 .3942363 .3501781 .1173400 XXI68788 .0010021 -.OCKI3320
-.0001207 -.0005096 -.0027210 -.0115247 -.0408505 -. 1079925 -. 1789007 -.1001861 .2476887 .5040790 .3385027 .0751570
158 TABLE 57-01.
La
Nuclear charge No. of electrons
2F
( 248, 17p, 12d, lof; 24 c ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
57 57
s 24 6 0
P 17 4 0
D 12 2 0
F 10 0 1
Coupling coefficients K,$’
= - 1.85714286
K;*
Total energy
Potential energy
-8221.059233
cl c2 c3 c4 g6 cG c7
= 0.03809524
-16442.12260
K4" = 0.02597403 K{' = 0.03330003
Kinetic energy
Virial theorem
8221.063400
-1.99999949
Orbital
l8
2s
38
4s
5s
65
Energy
-1372.00674
-215.97388
-47.49798
-10.03383
-1.56572
-0.15965
9000018 .0000137 9000725 9003181 JO12395 9042821 .0128722 .0332104 .0712390 .1123249 .0545857 -2930086 -6462952 -9401535 9941990 .3990660 6083911 6082937 -XI042818 9028293 -6022480 9013791 -9004818
-.OOOOOO8
16001763. 2412041.1 549758.52 153382.58 48132.022 16520.417 6184.4930 2510.7264 1089.4604 494.20516 228.50365 107.81643 51.975838 25.305675 12.559470 6.1416462 2.9822679 1.4246975 .63939790 .29625813 .14026249 .07763504 .03546490 .01651867
.0000121 .0000930 9004913 9021497 9083275 .0282628 .0813948 .1899806 .3305964 .3507484 .1468877 .0070499 6027429 -.0019717 .0013061 -6008829 6005678 -9003388 9002123 -.0001538 .0001202 -6000741 9000259 -9000064
-9000039 -6000304 -6001604 -9007034 -6027391 -6094393 -.0282286 -.0718768 -. 1500354 -.2234618 -9986170 .4069374 6052978 .1767819 .0062971 -.0002 196 9002261 -6003993 9002757 -9001997 6001631 -9001014 .0000356 -9060089
-9001488 -9005812 -.0020040 -6060492 -.0155893 -.0338336 -.0535153 -.0277300 .1546522 .3614654 9406918 -.93935 19 -.4869337 .9730082 .5774568 .0113870 .0128950 -9089474 6056335
9000025 .0000132 .0000580 9002265 9007814 9023584 9060845 .0132139 .0209807 .0108868 -9615636 -.1472911 -.0171301 .4345638 .2411390 -.6539783 -.7046146 .5381275 .8226799 .1128567 .0144849 -6057575 XI015755
-.OOOOOO1 -.OOO9007 -.OOOOO36 -.0000157 -.0000613 -.0002118 -.0006386 -.0016498 -9035771 -9056988 -.0029250 .0166586 9403322 9042747 -.1197513 -9698127 .1966736 .2203269 -.I931521 -.4255926 -2672824 .2713304 .7197341 .3296066
159
TABLE 57-01. La
f5 fG 57 58 29 510 511 212 513 514 $15 S-16 517 fl8 fl9 520 521
fa f9 fl0 511 512 513 514 f15 fx 517 518 519 520
2F
( 249, 17p, 12d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
Energy
-203.61005
-42.11543
-7.95618
-0.93433
.0000225 .0001044 .0005506 .0023254 .0084742 .0269242 .0683614 A114059 .0318173 -.2587307 -A401266 .1393951 .6990773 .3423136 .0217657 .0025618 -.ooo7477
-.ooooO80 -.oOOo371 -.0001972 -BOO8272 -.0030350 -.0096050 -.0245839 -.0398997 -.0111503 .1007780 .1708651 -.0818135 -.3899917 -.1776918 .4837467 .5476066 .1833971
48132.022 16520.417 6184.4930 2510.7264 1089.4604 494.20516 228.50365 107.81643 5 1.975838 25.305675 12.559470 6.1416462 2.9822679 1.4246975 .63939790 .29625813 .14026249
.0001037 .0004805 Al025269 .0105465 .0376506 .1143440 .2701362 A032823 .2794640 .0580329 .0022343 -.0003134 .0001181 -.0001598 .oOOo796 -.mo1 .0000123
-.oooO491 -.0002280 -.0012029 -.0050642 -.0184067 -.0579772 -. 1454097 -.2326803 -.0889611 .3819796 .5698059 .1835340 .0072911 .0020495 -BOO7563 BOO3342 -.oooO995
5P
Orbital
3d
4d
4f
Energy
-32.21717
-4.27538
-0.37904
2510.7264 1089.4604 494.20516 228.50365 107.81643 51.975838 25.305675 12.559470 6.1416462 2.9822679 1.4246975 .63939790 .29625813
.0003055 .0013060 AI070675 .0304769 .1032438 .2527195 .3944583 .3259848 .1026224 JO56883 .OOO8435 -BOO2506
-.ooo1390 -BOO5780 -.OO32241 -.0137919 -.0480834 -.1178910 -.1798874 -.0784502 .2731686 .5029588 .3189742 AX54828
511 f12 513 514 516 f1G 517 518 519 520
.0005730 AI023559 .0120770 .0395 166 .1055882 .2195728 .2980835 .3402500 .2411570 .1662693
160 TABLE 58-01.
Ce
Nuclear charge No. of electrons
3H
( 248, 17p, 12d, 1% 24 5 ) Symmetry Number of Number of Open-shell
58 58
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 2
Coupling coefficients
Kf
= -0.85714286
K;’
Total energy
Potential energy
-8566.913757
cl c2 c3 c4 Q, $j c7 5s cg cl0 (11 (12 cl3 cl4 cl5 clG cl7 51s cl0 c2() 521 522 523 (24
= -0.07301587
-17133.83250
K;' = -0.02085793 Kif = 0.03153412
Kinetic energy
Virial theorem
8566.918770
-1.99999941
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1422.82476
-224.94481
-49.72558
-10.49239
-1.61205
-0.16186
9000017 9000128 9000658 6002977 9012353 .0044377 .0134806 .0347958 .0735316 .1115331 .0515665 -.2934586 -.6615930 -9036375 .9326778 .3531872 9042968 6069915 -9034036 9017354 -9016965 .0011722 -.0002166 9000554
-.OOOOOO8 .OOOOOO3-.OooOO01 -.OOOOO6O 9000023 -.OOOOOO6 -9000310 .0000120 -9000032 -9001398 9000543 -9000145 -9005817 9002259 -9000605 -9020849 9008101 -9002169 -9063637 9024723 -9006615 9063770 -9017084 -.0163950 -.0351198 .0136680 -9036561 -.0532812 .0208243 -9055893 -.0266749 .0104241 -9027660 .1563088 -9619924 .0165779 .3716538 -.1511079 9408672 9015320 .0178606 -9070974 -9081709 .4670252 -.I273443 -.3611821 .1755447 -.0505997 .2124172 .0290520 -.7120710 .4700671 -.6283946 .1936121 .0231852 .5063684 -.1751703 .8482107 -.4235099 9012987 9016500 .1612914 -.4063105 -9012634 -.0222495 .3804622 9002899 9010384 .7936755 -.0000795 -9000532 .2707839
17397873. 2622846.8 613037.38 170248.54 51702.425 17071.350 6260.5937 2517.0049 1090.2707 498.71804 234.77099 111.92245 53.669238 25.796347 12.641038 6.0930901 2.9058767 1.4161241 .69204215 .32035451 .13535546 99255621 .03535270 .01534999
.0000114 .0000861 9004439 .0020038 9082619 .0291658 .0846762 .1971570 .3349366 .3414773 .1399441 9083856 9016957 -.0011871 9007515 -.0005228 9003658 -.0002489 9001583 -.0000967 9000944 -9000661 .0000124 -9000032
-.0090037 -9000281 -9001452 -9006560 -9027215 -9097468 -.0294700 -.0749546 -.1541953 -.2200823 -9935929 .4070237 .6123286 .1708838 .0049102 -X004217 9004459 -.0006033 9004252 -9002639 9002693 -9001895 .0000357 -.0000092
161 TABLE 58-01. Ce
3H
orbital Energy SG 63 57 (8 SQ SkJ (11 512 513 514 $15 Cl6 517 518 (19 520 S-21
$8 59 510 511 512 513 514 $15 SlG 517 518 (19 520
51702.425 17071.350 6260.5937 25 17.0049 1090.2707 498.71804 234.77099 111.92245 53.669238 25.796347 12.641038 6.0930901 2.9058767 1.4161241 .69204215 .32035451 .13535546
( 248, 17p, 12d, 1% 24 5 )
(continued)
2P
3P
4P
5P
-212.31605
-44.20137
-8.34484
-0.95983
-.0000472 -.0002384 -.0012767 -II054127 -.0195130 -.0593471 -.I443657 -.2333352 -.0874468 .4078397 .5688327 .1603084 a049796 .0015516 -JO04989 .0001569 -.0000369
.0000217 .0001099 JO05869 .0025002 .0090251 .0277338 .0682006 .1124537 .0304273 -.2790382 -.4433788 .2180420 .7046542 .2782658 .0250184 a002194 .0001390
-.OOOOO77 -.0000388 -.ooO2088 -MI08849 -JO32137 -XI098418 -.0243904 -.0400759 -.0104876 .1080674 .1713238 -.1196934 -.3953924 -.1356062 .4338464 6023934 .1764540
.0000992 .0005005 .0026701 .0112207 .0396939 .1163362 .2666719 .4024695 .2819381 .0548872 JO22323 -JO06638 JO03768 -a003366 .0001811 -.0000752 .0000195
Orbital
3d
4d
4f
Energy
-34.04235
-4.53312
-0.47263
2517.0049 1090.2707 498.71804 234.77099 111.92245 53.669238 25.796347 12.641038 6.0930901 2.9058767 1.4161241 .69204215 .32035451
.0003332 .0014194 .0074087 .0306299 .1040393 .2603517 .4062402 .3191222 .0898165 .0034601 .0009340 -.0002763
-.0001527 -a006351 -.0034095 -.0139961 -.0489044 -. 1227070 -.1861761 -.0639350 .3174173 X%8465 .2680340 XI626557
511 212 213 514 (15 $16 $17 518 (19 520
.0006358 JO25205 .0134836 .0447571 .I207847 .2448798 .3184458 .3086774 .2125277 .1518744
162 TABLE 59-01.
Pr
Nuclear charge No. of electrons
41
( 24s, 17p, 12d, 1% 24 < ) Symmetry Number of Number of Open-shell
59 59
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 3
Coupling coefficients K;’
= -0.52380952
K;’
Total energy
= -0.09029982
Potential energy
-8921.175225
-17842.35300
K4/j = -0.03157112
K;’
= 0.01995760
Kinetic energy
Vi&I theorem
8921.177790
-1.99999971
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1474.55606
-234.07729
-51.97566
-10.94227
-1.65483
-0.16379
cl 18885176. c2 2755249.8 c3 639719.39 54 171995.11 c5 51765.580 $j 17245.379 $7 6345.1547 cs 2552.8021 cg 1107.4316 cl0 507.81226 cl1 239.65026 512 114.48499 513 54.992721
6000110 9000846 .0004478 9021087 6085623 .0298216 .0865943 .2006028 .3371380 .3380025 .1354468 9077079 9016698 -.0011753 6007461 -9005167 9003531 -6002312 9001498 -9000948 9000899 -9060632 6000131 -.OOOOO36
-.OOOOO36 6000016 -9000277 9000126 -9001466 9000667 -9006912 9003147 -9028244 9012861 -9099840 9045603 -.0302122 .0138672 -.0766038 .0356919 -.1563661 .0748955 -.2201411 .1121482 -.0871030 9482241 .4164827 -.3037156 6077745 -6643450 .0179935 .1642583 9047308 .9339561 -9006531 .3417415 9005969 9056768 -9006824 9056690 9004841 -9026219 -9003104 6013216 9003056 -9012445 -9002157 9008576 6000452 -9001755 -.OOW124 .0000476
-.OOOOOO8 .OooOOO3 -.OOOOOO1 -9000059 9000023 -.OOOOOO6 -9000315 6000122 -6000032 -9001484 .0000574 -9000152 -9006076 9002349 -9000621 -6021506 9008320 -6602203 -6065665 6025389 -9006716 -.0168867 9065416 -9017326 -.0358775 .0138921 -9036743 -.0538723 .0209892 -9055692 -.0249386 .0096331 -9025268 l621160 -9638786 .0168960 .3772493 -. 1532336 9409623 -JO03759 .0016212 -6008019 -.0197989 .4695059 -.1266216 -3426287 .1685416 -9479231 .0312156 -.7188818 .2112059 .1873373 .4753824 -.6129712 .0121631 .5210050 -. 1796201 6064964 .8195242 -.4025179 -9035332 .1790030 -.4192720 .3953808 9024134 -.0349644 -9004609 9041619 .7349725 .3181356 6001222 -.0009288
163
TABLE 59-01. Pr
(5 SG 57 63 59 $10 511 512 Cl:, 514 515 51G 517 518 (19 520 221
58 59 510 511 f12 513 514 (15 SlG 517 (18 519 $20
4l
( 24s, 17p, 12d, 1% 24 g )
Orbital
2P
Energy
-221.18373
51765.580 17245.379 6345.1547 2552.8021 1107.4316 507.81226 239.65026 114.48499 54.992721 26.473232 13.041965 6.3127439 3.0430666 1.4649434 .70280X%3 .33156850 .13993290
.0001049 .0005190 AI027712 .0116129 .0408540 .1187425 .2699114 A025186 .2770139 .0522826 a021439 -.0007115 JO03998 -JO03369 .0001837 -.0000794 .0000203
(continued)
3P
4P
-46.30950
-8.72501
-0.98258
.0000231 .0001148 .0006147 JO26078 .0093815 .0285706 XI698455 .1134480 .0267414 -.2902204 -.4367107 .2273157 .7018348 .2810640 .0184488 XI018635 -.0003159
-.OOOOO82 -.0000402 -BOO2 176 -.0009159 -AI033223 -.0100626 -.0248469 -.0400966 -AI092268 .1121994 .1665187 -.1215304 -.3953234 -.1215312 .4378554 .5865591 .1794189
-.0000501 -JO02484 -.0013298 -JO56288 -.0201703 -AI609255 -. 1469396 -.2347171 -.0801364 .4180641 .5615346 .I548477 II047812 .0015409 -BOO4989 BOO1692 -.0000394
5P
Orbit al
3d
4d
4f
Energy
-35.88936
4.78311
-0.54798
2552.8021 1107.4316 507.81226 239.65026 114.48499 54.992721 26.473232 13.041965 6.3127439 3.0430666 1.4649434 .70280199 .33156850
.0003517 .0014950 .0077182 .0317612 .1069198 .2656479 .4075195 .3112601 X%61050 .0030146 .00x%45 -BOO2868
-BOO1632 -.0006702 -a035937 -.0145942 -.0507960 -. 1259798 -.I884187 -.0541168 .3225866 .5042738 .2687899 .0553107
511 (12 513 514 (15 SlG 517 $18 $19 520
BOO7146 JO27321 .0148625 .0480563 .1290970 .2522437 .3233737 .3 143444 .1998052 .1292987
164
TABLE 60-01.
Nd
Nuclear charge No. of electrons
Coupling K;’
51
Symmetry Number of Number of Open-9hell
60 60
@
Orbital Energy
57
517
51s (19 520 c2r $22 55-3 (24
17ooQo61. 26QOOQ9.5 644663.28 179031.23 53875.877 17668.458 6453.3534 2596.2213 1128.4641 518.22664 244.59784 116.94235 56.223983 27.091647 13.313639 6.3962599 3.0574371 1.4948291 .73995268 .34129811 .I4274330 . loo59148 .03783049 .01659932
= -0.06746032
Potential
-9283.876525
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 4
coefficients
= -0.35714286
Total energy
(1 c2 c3 c4 cs cG
( 249, 17p, 12d, 1% 24 5 )
energy
K4ff = -0.02912239
Kinetic
-18567.75540
18
-1527.20974 .OOOO126 ooooaa7 .ooo45oo oo2o620 ooa6ool .0305340 .0884662 .2033397 .3387079 .3356335 .1316384 .OO69405 .OO16947 -.oollalo ooo73Qo -.ooo5089 .ooo36ol -.ooo2486 .OOO1579 -.OOOOQ46 .ooooQa4 -.oooo707 .oooo121 -.ooooo31
energy
9283.878920
Klf
= -0.00334262
Virial theorem -1.QQQQQQ74
2s
3s
4s
58
6s
-243.38168
-54.26023
-11.39309
-1.69681
-0.16564
.OoOOOlQ oooo133 .oooo673 .ooo3oQ1 .OO12969 oo46Qoa .0142415 .0364573 .0759921 .1129980 .0448321 -.3145474 -66684472 0488024 9430873 .3186446 oo33731 MI53032 -.OO22839 ooloo37 -.oo1o16a .OOO7113 -.oooliao .oooo3o4
-ooOOOOQ -.ooooo63 -.OOoO319 -.OOO1461 -.OOO6145 -.oo221a6 -XI67652 -.oi72998 -.0365359 -.054439a -.0234508 .16aQ635 .3819356 -.0219816 -.0540173 -.2669684 .051o655 .4162366 .0252694 -.oo23668 oo57oQ5 -AM42573 ooo7960 -.ooo2i38
-.ooooo41 -.oooo2Qo -.ooo1475 -.OOO6767 -x028398 -.0102375 -.03OQ324 -.0779595 -. 1580680 -.2205939 -.oao9967 .4270841 6o28345 .1568459 oo44737 -.oooa7aa .ooo75Qo -.oooalla .OOO56O2 -.ooo3405 .OOO3669 -.0002646 .OOOO456 -.OOOOllQ
-.oOOOOOl .OOOOO24 -.oooooo6 .OOOO123 -.OOOOO32 .OOOO562 -.oooo147 .OoO2365 -.OOOO619 oooa542 -.OOO2237 .OO26O39 -.ooo6815 -.oo17474 .0140863 -SKI36856 .0211oo4 -.OO55392 .OOQO439 -.oo2343a -.o663894 .0173714 -.1543919 o4083a6 .OlO4491 -.oo31547 .48556oo -.1295516 .1253501 -.03565OQ -.7363379 .2145981 -.5723786 .1719635 .5185232 -.1736801 .a334324 -.4072949 .16oaa98 -.4214323 -.0251101 .3839959 .oooa915 .7726256 -.ooooo86 .3oo5836
165 TABLE 60-01. Nd
55 SC 27 58 $9 $10 (11 512 513 $14 $15 SlG Cl7 518 510 sm 521
f8 59 510 (11 512 513 514 $16 $16 517 $18 519 520
61
( 248, 17p, 12d, 1% 24 < )
(continued)
Orbit al
2P
3P
4P
5P
Energy
-230.22328
-48.45171
-9.10590
-1.00470
-.0000502 -.0002577 -JO13799 -XI058138 -.0207295 -.0624166 -. 1499532 -.2359005 -.0728125 .4331538 .5570278 .1428519 .0036760 a013655 -.0003851 .0001063 -.oooo229
.0000232 .0001195 .0006403 .0027039 a096790 .0293902 .0715932 .1144973 0224320 -3035719 -.4336753 .2724735 .6977460 2476051 .0228165 -a002640 .0002695
-.0000982 -.0000417 -JO02248 -.0009444 -.0034013 -.0102928 -.0252745 -MO2634 -.0074261 .1162985 .1647992 -. 1442538 -.3892263 -.1051614 .4339250 .5967518 .1729476
53875.877 17668.458 6453.3534 2596.2213 1128.4641 518.22664 244.59784 116.94235 56.223983 27.091647 13.313639 6.3962599 3.0574371 1.4948291 .73995268 .34X29811 .I4274330
.0001046 JO05367 JO28632 .0119506 Ml7834 .1210886 .2737214 .4029382 .2718149 .0493869 .CMl20568 -.0007736 .0004521 -.0003789 .0002050 -.0000824 .OOoO211
Orbital
3d
4d
4f
Energy
-37.76985
-5.03354
-0.59441
2596.2213 1128.4641 518.22664 244.59784 116.94235 56.223983 27.091647 13.313639 6.3962599 3.0574371 1.4948291 .73995268 .34129811
.0003700 JO15526 .0080398 .0328997 .1102708 .2710426 .4107239 .3049590 .0789395 .0021157 .0011009 -.0002821
-JO01726 -.0007018 -a037667 -.0152385 -.0527784 -. 1295379 -.1905118 -.0427252 .3489701 .4998202 .2428312 .0543708
$11 512 213 514 (15 $16 517 (18 $19 520
a029896 .0160981 .0518258 .1390621 2673838 .3288547 2936380 .1924318 .1209136
166 TABLE 61-01.
Pm
Nuclear charge No. of electrons
GH
( 24s, 17p, 12d, 1% 24 5 ) Symmetry Number of Number of Open-shell
61 61
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 5
Coupling coefficients Ko/’ = -0.25714286
K;' = -0.04368254
Total energy
Potential energy
-9655.092344
cl c2 c3 c4
cl0 cl1 cl2 cl3 514
cl5
cls 519
czo 521 522 (23 (24
-19310.18840
K4’/ = -0.02515545
Ki' = -0.02292657
Kinetic energy
Virial theorem
9655.096080
-1.99999961
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1580.78650
-252.85869
-56.58035
-11.84564
-1.73808
-0.16745
6000019 9000134 .0000689 .0003169 JO13268 9047724 .0145465 .0372662 .0774769 .1140608 9402407 -.3290853 -.6707528 .0857243 9434464 .2975225 9055159 .0030592 -9009206 9001646 -6001248 9000682 -9000100 9000022
-.OOOOOO9 .OOoOOO3-.OOOOOO1 -.OOOOO64 .WOOO24 -.OOOOOo6 -.0000327 9000125 -9000032 -.0001502 9000576 -9000149 -.0006302 9002413 -9000625 -9022638 9008676 -6002249 -9069265 9026531 -9006874 -.0177416 .0068080 -.0017659 -.0373325 .0143233 -9037099 -.0552123 .0213111 -9055384 -.0210565 9080495 -.0020614 .1771749 -9692737 .0179451 .3874004 -.1562102 9409103 -.0522245 .0236574 -9066092 -.0711822 .4920020 -. 1299366 -.2155253 9984338 -.0280281 .0583141 -.7463462 .2153193 .3974496 -.5583018 .1657572 .0163264 .5419277 -.1781446 .0010479 .8254893 -4032835 .0021117 .1506304 -.3836141 -6016654 -.0202313 .$625289 6004128 9008792 .7378336 -9001154 .OOOOO34 .3219387
17601733. 2798116.0 657458.64 182542.51 54763.847 18034.309 6585.0888 2644.8008 1147.9860 526.70482 248.38619 118.82206 57.174565 27.575395 13.586051 6.5488127 3.1351194 1.5152724 .76811323 .34948188 .14621750 69864301 .03875287 .01752159
.0000124 9000894 .0004587 902 1056 9087625 .0309275 .0899206 .2063953 3417549 .3332942 .1267021 JO59977 .0017200 -9011968 9007492 -6005111 .0003568 -6002492 9001593 -9000907 9000875 -9000621 9000129 -9000034
-9000041 -9000293 -9001505 -9006918 -9028969 -.0103852 -.0315005 -.0794240 -.1605312 -.2214948 -.0726353 .4410260 .5957754 .1470461 9043521 -9012408 .0009959 -9009807 9006717 -6003879 9003854 -9002745 9000573 -9000151
167 TABLE 61-01. Pm
s.5 SG 57 58 59 510 511 512 s-13 514 (15 $16 517 51s 219 f20 521
58 59 210 511 512 513 514 (15 SlG 517 (18 (19 520
GH
( 24s, 17p, 12d, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-239.43539
-50.62905
-9.48821
-1.02616
.0000241 a001229 .0006618 .0028005 .0100377 .0304170 .0737202 .1154513 .0163924 -.3185899 -.4237096 .2979991 .6949961 .2355178 .0175798 .0009582 -.0000254
-.OOOOO84 -.0000426 -JO02307 -.0009722 -.0035019 -.0105874 -.0258405 -XI403611 -.0050927 .1211703 .1599551 -. 1563708 -.3835661 -XI982672 .4412672 .5946979 .1687001
54763.847 18034.309 6585.0888 2644.8008 1147.9860 526.70482 248.38619 118.82206 57.174565 27.575395 13.586051 6.5488127 3.1351194 1.5152724 .76811323 .34948188 .14621750
.0001077 XI005488 .0029370 .0122950 a429706 .1242901 .2788117 .4033934 .2649638 a457091 .0020234 -XI008759 DO05133 -.0004188 .0002310 -.0000891 .0000230
-.0000518 -JO02645 -.0014204 -.0060059 -.0214072 -a644033 -.1536527 -.2372789 -XI620322 .4490733 .5465302 .1330262 .0038783 a009157 -.0001656 .0000180 -.OOOOOO4
Orbital
3d
4d
4f
Energy
-39.68475
-5.28488
-0.62681
2644.8008 1147.9860 526.70482 248.38619 118.82206 57.174565 27.575395 13.586051 6.5488127 3.1351194 1.5152724 .76811323 .34948188
.0003866 .0016285 .0084311 .0344044 .1143499 .2779369 .4127576 .2951090 .0732703 .0018892 a010479 -JO02599
-.0001818 -a007395 -.0039801 -.0160308 -.0551693 -.1336144 -. 1920396 -.02959(x .3609790 .4993187 .2308225 XI487734
511 512 513 514 515 $10 517 cl8 519 520
.0008645 .0032609 .0175561 .0555972 .I473884 .2735712 .3347254 .2858464 .1803157 .1156796
108 TABLE 62-01.
Sm
Nuclear charge No. of electrons
‘F
( 248, 17p, 12d, lor; 24 < ) Symmetry species Number of basis functions Number of closed shells Openahell occupation
62 62
s 24 6 0
P 17 4 0
D 12 2 0
F 10 0 6
Coupling coefficients Ko”
= -0.19047619
Kz// = -0.03597884
Total energy
Potential energy
-10034.94542
f1 c2 c3 g4 c6 se c7 g8 se cl0 gll (12 g13 cl4 cl5
$18 clc, 520 czl 522 (23 224
-20069.89150
K4f'
= -0.02453102
Ki’
= -0.03145003
Kinetic energy
Virial theorem
10034.94610
-1.99999993
Orbital
18
28
3s
4s
5s
6s
Energy
-1635.28138
-262.50292
-58.93028
-12.29551
-1.77737
-0.16919
17580288. 2788109.0 670888.88 187241.33 56463.621 18484.317 6732.4123 2698.6981 1170.8394 537.24013 253.39813 121.29515 58.412062 28.197675 13.898153 6.6871789 3.1921243 1.5675617 .78260510 .35942170 .14876818 .10808688 64000807 -01729923
9000131 .0000919 9004632 .0021086 9088078 .0313644 6911453 .2090880 .3436619 .3312643 .1228941 6055546 XI015918 -.0010953 .0006724 -6004565 .0003240 -6002259 9001427 -.0000841 6000940 -6000692 9000105 -.0000027
-9000043 -6000302 -9001522 -9006936 -.0029151 -.0105459 -.0319867 -.0807212 -.1623462 -.2220214 -9662068 .4508713 .5904838 .1400779 6043083 -MU5146 9012009 -9011133 .0007505 -9094482 6005147 -6003801 9000581 -6000149
.OOOOO20-.OOOOOO9 .OOOOOO4-.OOOOOO1 9000138 -.OOOOO66 9000025 -.OOOOOO6 .0000698 -.0000332 9000127 -6000032 II003186 -.0001514 6000577 -6000148 9013387 -.0006373 9002428 -.0000623 JO48598 -JO23107 .0008809 -9002263 .0148129 -.0070691 XI026937 -JO06915 .0379953 -.0181338 9069228 -9017791 .0786323 -.0379805 .0144968 -6037203 .1148837 -.0557822 .0214245 -.0055168 .0366438 -.0192905 9073210 -9018546 -.3399653 .0183506 .1837349 -.0714917 -.6729943 .3914951 -. 1572486 9408063 .1150494 -.0756755 .0336809 -.0091660 .9450934 -9903384 .4992115 -.1306219 .2799829 -.1587801 6677264 -.0195241 II056829 .2146536 9586276 -.7505342 9018995 .1513026 .3654852 -.5167642 -9001431 .5325668 -.1726863 .0267363 -6002839 -9051762 .8179461 -.3965189 .0003761 .1552343 -.4274790 .0091922 .3839621 -9002995 -9069424 -.0259497 .7694572 9003623 9000503 .0011288 .3127366 -9000133 -9002966 9001306
TABLE 62-01. Sm
55 SG 57 (8 59 SlO (11 512 213 514 (15 SlG 517 518 519 520 (21
58 59 (10 511 512 513 514 515 SlG 517 $18 (19 520
‘F
( 248, 17p, 12d, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-248.81479
-52.83580
-9.86763
-1.04605
.0000245 JO01262 .0006811 II028871 .0103358 .0312396 .0753640 .1163210 .0115187 -.3306146 -.4165386 .3283274 .6859085 .2177984 .0215659 -.ooo9692 .0004400
-.OOOOO85 -.cKlOO434 -.0002358 -JO09946 -JO35812 -.0107918 -.0262398 -a03435 -JO33562 .1251187 .1552999 -. 1686216 -.3799460 -.0751004 .4352912 .5904871 .1672766
56463.621 18484.317 6732.4123 2698.6981 1170.8394 537.24013 253.39813 121.29515 58.412062 28.197675 13.898153 6.6871789 3.1921243 1.5675617 .78260510 .35942170 .14876818
.0001086 Xl005598 .0030031 .0125931 .0439305 .1266665 .2824434 .4036083 .2598164 .0431336 .0019633 -XI009205 .0005502 -.0004361 .0002355 -.0000922 .0000233
-.0000524 -XI002707 -a014575 -a061743 -.0219748 -a659394 -. 1565082 -.2383506 -.0538671 .4618971 .5391007 .I245402 JO35698 SW06847 -.00003 19 -.0000308 .0000122
Orbit al
3d
4d
4f
Energy
-41.62843
-5.53314
-0.66486
2698.6981 1170.8394 537.24013 253.39813 121.29515 58.412062 28.197675 13.898153 6.6871789 3.1921243 1.5675617 .78260510 .35942170
.0004019 .0016930 .0087522 .0355952 .1176521 .2833272 .4145171 .2876983 .0682824 .0014903 .0010488 -.0002324
-.0001895 -JO07752 -JO41481 -.0167046 -.0570762 -.1371239 -. 1928620 -.0188049 .3783225 .4904803 .2185775 0476923
(11 512 513 514 515 (16 517 $18 (19 520
.0009286 .0035522 .0187310 .0594162 .1548028 .2841253 .3325702 .2772988 .1778539 .1047191
170 TABLE 63-01.
Eu
Nuclear charge No. of electrons
*S
( 24s, 17p, 12d, 1% 24 5 ) Symmetry Number of Number of Open-shell
63 63
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 7
Coupling coefficients K{’
= -0.14285714
K2/’ = -0.03809524
Total energy
Potential energy
-10423.53557
K4f'= -0.02597403 K{' = -0.03330003
Kinetic energy
-20847.07120
10423.53560
Virial theorem -2.oooooooo
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1690.69348
-272.31345
-61.30939
-12.74240
-1.81479
-0.17084
9000020 9000141 .0000707 9003220 .0013530 .0049161 .0149987 .0384986 .0795327 .1155693 .0342372 -.3478453 -.675 1993 .1363021 9452361 .2678815 9065506 9007604 9005849 -9007251 9009788 -9007634 6001046 -9000277
-9000010 -9000067 -9000337 -9001533 -9006453 -9023422 -9071706 -.0184149 -.0384845 -.0562847 -.0180401 .1884346 .3954762 -.0942684 -.1016523 -.1215464 .0576492 .3497137 .0281592 -.0064443 .0116040 -9689053 9012195 -.0003232
cl 17958577. c2 2850963.1 c3 686951.45 54 192073.50
57973.996 cG 18973.681
(5
c7 6906.0350 c8 2765.7737 $-cl 1199.2141 cl0 550.18118 511 259.56411 (12 124.31597 cl3 59.908627 c14 28.942246 516 14.278595 cl6 6.8732260 cl7 3.2792617 cls 1.6146988 cls .80834926 czo .37069708 521 .15315543 <22 .11538333 523 .04132166 (24 .01780900
.0000132 .0000930 .0004675 .0021232 9088690 .0316045 9919032 .2107235 .3450832 .3298576 .1204737 9052371 9015465 -9010621 9006493 -9004403 9003148 -9002220 9001414 -9000848 9001060 -9000802 9000105 -9000027
-.0000044 -.0000305 -.0001538 -6006992 -9029385 -.0106400 -.0323014 -.0815527 -. 1636777 -.2224260 -9619016 .4574587 .5869152 .1354163 9042740 -9016992 .0013411 -9012180 .0008230 -.0004989 .0006369 -9004826 .0000634 -9000166
.OOOOOO4-.OOOOOO1 9000025 -9000006 9000128 -9000033 9000581 -9000148 .0902445 -9000622 9008880 -.0002262 9027172 -.0006916 JO69914 -.0017815 .0146076 -9037173 .0215017 -9054889 9067945 -.0017067 -.0729281 .0185670 -.1581255 9406740 9415431 -.0110933 5021851 -.1303258 6474754 -.0138231 -.7496015 .2121379 -.4980337 .1448885 .5286257 -.1701787 .8147005 -.3878431 .1601011 -.4642568 -.0290960 -4064816 9000426 .7669613 6002113 .3247362
171 TABLE 63-01. Eu
SC, SG 57 58 5Q SlO $11 512 513 514 (15 SlG $17 (18 519 (20 s-21
58 59 S-10 $11 512 Cl3 (14 215 SlG 517 518 $19 520
8S
( 24s, 17p, 12d, 1Of; 24 5 )
Orbit al
2P
Energy
-258.36052
57973.996 18973.681 6906.0350 2765.7737 1199.2141 550.18118 259.56411 124.31597 59.908627 28.942246 14.278595 6.8732260 3.2792617 1.6146988 .80834926 .37069708 .15315543
.0001099 .0005668 .0030460 .0127880 a446049 .1283242 .2849228 .4037051 .2562487 XI413615 .0019244 -.0009512 .0005733 -.OCKM492 .0002421 -.0000940 .OOOO237
3P -55.07130 -.0000532 -.0002751 -JO14832 -JO62920 -.0223944 -I%70874 -.1586351 -.2393311 -.0478757 .4713541 .5329030 .1187068 XI035847 XI004640 .0000848 -.0000743 .0000231
(continued)
4P
5P
-10.24366
-1.06444
.0000249 .0001285 XI029487 .0105630 .0318618 .0766394 .1170649 XI079574 -. 3402054 -.4098090 .3472584 .6801447 .2084107 .0216229 -.0012614 .0005125
-.OOOOO86 -.0000439 -.000238: -.0010081 -JO36314 -.0109234 -.0264784 -MO2947 -.0020320 .1278142 .1512733 -. 1762365 -.3741759 -XI663284 .4316584 .5889916 .1689333
Orbit al
3d
4d
4f
Energy
-43.60014
-5.77789
-0.71019
2765.7737 1199.2141 550.18118 259.56411 124.31597 59.908627 28.942246 14.278595 6.8732260 3.2792617 1.6146988 .80834926 .37069708
.0004129 a017433 JO89960 .0365142 .1201913 .2875969 .4157088 .2815109 x%47174 .0013376 .0010351 -JO02132
-.0001956 -.0008026 -JO42836 -.0172291 -.0586251 -. 1399370 -.1936278 -.0096064 .3885491 .4858377 .2102567 a459194
Sll 512 513 Cl4 515 SlG 517 (18 $19 (20
JO09898 .0037904 .0198338 .0626673 .1613535 .2908312 .3333996 .2703998 .172X66 .0976220
172 TABLE 64-01.
Gd
Nuclear charge No. of electrons
‘F
( 24s, 17p, 12d, 1Of; 24 < ) Symmetry Number of Number of Open-shelf
64 64
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 8
Coupling coefficients
K;’
= -0.10714286
K;f
Potential energy
Total energy
-21641.21480
-10820.60921
cl c2 c3 s4 s5 sG s7 ss 5’9 cl0
cl1 cl2 s13 cl4 cl6 cl6 sr7 51s $19
$20 521 522 ~23 $24
= -0.02023810
K4// = -0.01379870
Kinetic energy 10820.60560
K”
cl
= -0.01769064
Vial
theorem
-2.OOO60033
Orbital
1s
28
38
4s
5s
66,
Energy
-1747.05789
-282.32894
-63.76006
-13.21846
-1.85836
-0.17266
18024520. 2854268.7 688132.35 192936.04 58311.361 19058.359 6922.5385 2764.1535 1195.7131
547.82032 258.23443 123.67777 59.618624 28.814827 14.233089 6.8565402 3.2682876 1.6113201 .80999082 .37023924 .15119918 .11332397 .04142611 .01768431
.OoOO137 -.OOOOO45 .OOOOO21-.OOOOO10 .OOOOOO4-.OOO9OO1 .0000147 -.OOOOO70 9000026 -.OOOOOO7 .0000966 -.0000318 .0000736 -6000351 .0004847 -9001595 .OwO133 -.OcQO933 .0003334 -.0001591 .0021907 -.0007223 .00006Ol -.0000152 -9030384 MI14025 -.0006702 9091600 6002529 -.0009638 .0326983 -.0110284 XI051087 -.0024406 .0009218 -6002325 6951785 -.0335492 .0156227 -6074823 XI028248 -.0007121 .2175333 -.0847466 0401399 -.0192573 X072861 -XI018388 .3508797 -. 1685992 .0823132 -.0398988 .0150874 -.0938024 .3238788 -.2230957 .1167192 -.0571391 .0217673 -II055044 .0232021 -.0122578 .1104082 -.0427771 .0045246 -.0011141 6039932 .4843665 -.3767731 .0199108 .2047313 -.0789654 .0013637 .5697511 -.6709266 .3990078 -.1595419 .0406687 -.0009177 .1168193 .2131981 -.1595745 II696896 -.0182333 .0045450 .9351248 -.1188711 .0005429 .5100022 -.1310614 -9003626 -9024674 .2290621 -.0101927 -.0105085 .0014206 .0002592 .0018573 .0091732 .2157293 .0553833 -.7663812 -.0001829 -XI015678 -.0025090 .1269547 .3026345 -4450069 .0010373 .0025619 5658437 -. 1790842 9001156 .0271122 -6006123 -XI018526 -MI76909 .7921974 -.3880178 -.0000680 JO07689 XI023575 .0127694 9000844 .1341516 -.4351313 -6005862 -.0018144 -JO98521 -.0214179 .4069989 -9000644 HI02513 .7700112 .OOOOO88 9000803 6013982 -6008064 -9000023 -9000204 -.0000640 -HI03595 .0004190 .3088493
173
TABLE 64-01. Gd
(5 26 S-7 58 59 Cl0 511 512 513 514 515 SlG 517 (1s 519 520 521
$8 S-9 510 511 $12 513 514 515 SlG 517 ZlS 519 520
‘F
( 24s, 17p, 12d, lof; 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-268.11059
-57.37771
-10.64794
-1.08722
-.0000560 -AI002903 -.0015713 -SW66947 -.0238148 -.0709428 -. 1653303 -.2401917 -.0240481 .4992549 .5102918 .1018186 JO36113 -BOO1286 BOO3683 -.0001776 .0000486
.0000263 BOO1358 .07389 .0031441 .0112749 .0337849 .0802599 .1176263 -JO60528 -.3656207 -.3837497 .3978838 AM44705 .1820959 .0195421 -.0016237 BOO5759
58311.361 19058.359 6922.5385 2764.1535 1195.7131 547.82032 258.23443 123.67777 59.618624 28.814827 14.233089 6.8565402 3.2682876 1.6113201 .80999082 .37023924 .15119918
.0001153 BOO5961 .0032173 .0135516 .0472297 .1348575 .2947678 .4038855 .2422686 .0350721 .0018782 -.0010692 BOO6458 -BOO4888 BOO2625 -.0001000 .0000249
Orbit al
3d
4d
Energy
-45.64138
-6.04760
2764.1535 1195.7131 547.82032 258.23443 123.67777 59.618624 28.814827 14.233089 6.8565402 3.2682876 1.6113201 .80999082 .37023924
BOO4477 .0019029 AI097844 .0394549 .1280605 .2996581 .4173859 .2644579 .0560457 DO09254 BOO9552 -BOO1823
-.0002130 -.0008819 -.0046819 -.0187409 -.0628731 -. 1465862 -. 1930445 .0147222 .4110637 .4752148 .1908804 .0399738
-.OOOOO9O -.0000461 -BOO2524 -Xl010696 -.0038554 -.0115259 -.0275875 -.0402791 .0030075 .1368410 .1397359 -.1991250 -.3671835 -.0359998 A456234 .5785938 .1530458 4f -0.69350
511 512 513 514 516 $16 517 fl8 519 $20
.0011210 .0043010 .0220355 .0686605 .1719454 .2985407 .3311831 .2601727 .1652596 AI946047
174 TABLE 65-01.
Tb
Nuclear charge No. of electrons
GH
( 249, 17p, 12d, 1Of; 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
65 65
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 9
Coupling coefficients Kof’ = -0.07936508
K2f’ = -0.01348227
Total energy
Potential energy
-11226.55992
51 c2 c3 c4 cs $s g7 Q se cl0 cl1 cl2 g13 cl4 cl5 clG 517
51s ho 520 521 522 (23 $24
Kif
= -0.00776403
Kinetic energy
-22453.10200
11226.54210
K off = -0.00707610
Virial theorem -2.OOOOO159
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1804.34005
-292.51122
66.24056
-13.69187
-1.90005
-0.17434
6000021 9000149 .0000753 9003436 .0014422 .OO52212 .0160263 9411509 .0841874 .1174573 .0160242 -.3958035 -6672951 .2649610 .9246630 .2040603 .0122803 -.0053648 MM3359 -9027298 .0030590 -.0022783 .0004005 -6001061
-6000010 .OOOOOO4-.OOOOOO1 -.OOOOO71 .OOOOO27-.OOOOOO7 -6000360 .0000135 -.OOOOO34 -JO01644 .0000618 -.0060155 -6006902 9002594 -.0000648 -9024991 9009403 -9002351 -9076867 6028900 -9007221 -.0197932 9074590 -.0018654 -.0408575 .0153862 -9038436 -.0577658 .0219264 -9054937 -6083489 6029984 -6007258 .2154199 -.0827807 .0206995 .4019224 -.X%4189 9405101 -.2073285 6900700 -.0231971 -.1235139 .5113333 -.1303458 .0589760 -9469589 .0111496 .0506675 -.7715428 .2148913 .2831837 -.4320261 .1231167 .0164095 6006385 -.1897618 -9032894 .7819003 -.3818702 6066991 .1104740 -.3885081 -9051173 -9073046 .3868663 9009551 -9021163 .7276459 -9002585 9007814 .3285835
18648108. 2963890.9 698740.98 195926.94 58864.177 19335.519 7017.7748 2799.5260 1208.6877 553.20903 260.54044 124.77612 60.156553 29.081551 14.370136 6.9512926 3.3179070 1.6059529 .83487434 .37431061 .15462882 .11007885 .04189164 .01880916
6000135 9000977 9904945 JO22499 9093861 .0332838 II971813 .2213693 .3546270 .3198195 .1048279 .0030794 .0014551 -.0009851 6005925 -.0903925 6002741 -.0001966 .0001255 -6000687 .0000747 -9600550 9000095 -6000025
-6000045 -9000322 -.0001629 -9007426 -9031168 -.0112435 -.0343263 -.0866263 -.1717837 -.2233141 -.0306172 .5008847 .5580736 .1058385 9046839 -.0028520 9020703 -.0017374 9011579 -9006400 6007087 -9005228 9000907 -.0000239
175 TABLE 65-01. Tb
(5 SG 57 $6 s9 510 511 512 s13 $14 516 SlG 517 h8 519 520 521
s-8 s9 510 511 512 513 514 515 SlG $17 Cl8 (19 520
“H
( 248, 17p, 12d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-278.02751
-59.71349
-11.04911
-1.10849
-.0000581 -.0003002 -.0016272 -.0069532 -.0247496 -.0735146 -.1698540 -.2406227 -.0078802 .5176111 .4937411 XI910172 .0042124 -a007544 .0006892 -.0002843 .0000767
.0000274 .0001406 .0007675 .0032714 .0117541 .0350887 SO827815 .1179506 -.0157194 -.3834594 -.3633528 .4264940 .6553099 .1697116 .0137708 -JO02483 .0002515
58864.177 19335.519 7017.7748 2799.5260 1208.6877 553.20903 260.54044 124.77612 60.156553 29.081551 14.370136 6.95 12926 3.3179070 1.6059529 .83487434 .37431061 .I5462882
.0001194 a006143 a033219 .0140243 II488985 .1390450 .3010630 .4035837 .2333975 .0313048 JO18939 -XI011556 a006895 -JO05224 II002895 -.0001048 .0000267
-.OOOOO93 -.0000476 -.0002604 -.0011077 -JO39922 -.0119145 -.0282631 -a402299 a066300 .1424072 .1314561 -.2134445 -.3561853 -.0312328 .4590431 .5729340 .1462009
Orbital
3d
4d
4f
Energy
-47.71124
-6.31401
-0.69388
2799.5260 1208.6877 553.20903 260.54044 124.77612 60.156553 29.081551 14.370136 6.9512926 3.3179070 1.6059529 .83487434 .37431061
.0004712 .0020112 .0103316 .0415086 .1335528 .3079609 .4181690 .2522557 .0503478 .0010198 a007965 -.0001380
-.0002251 -X009368 -.0049675 -.0198229 -XI659481 -. 1513485 -. 1923459 .0328553 .4216090 .4716321 .1785261 .0343353
511 s-12 513 514 515 $10 517 518 (19 520
XI012286 &I46994 .0238427 .0734911 .1804302 .3007385 .3345988 .2524791 .1541495 .0957318
176 TABLE 66-01.
Dy
Nuclear charge No. of electrons
“I
( 24s, 17p, 12d, 1% 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
66 66
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 10
Coupling coefficients Ki’
= -0.05714286
Kif
Total energy
Potential energy
-11641.44324
cl 52 c3 g4
cl5 $16 cl7
= -0.01079365
-23282.88750
K{’
= -0.00465958
K;’
= -0.00053482
Kinetic energy
ViriaI theorem
11641.44420
-1.99999992
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1862.54071
-302.86150
-68.75272
-14.16408
-1.93997
-0.17601
9000022 9000153 .0000766 9003455 9014553 .0053162 .0163063 .04X%70 9854952 .1181706 .0196333 -.4102273 -6644815 .3057669 .9165628 .1849927 .0125322 -9063251 9948674 -9031465 9045604 -.0036249 9004290 -9001209
-.OOOOOlO .OOOOoO4-.OOOOOO1 -.OOOOO73 .OOOOO27-.OOOOOO7 -9000367 .0000137 -9000034 -9001655 9000620 -9000154 -9006975 9002610 -9000647 -.0025488 9009548 -9002367 -9078326 JO29319 -JO07265 -.0202234 9075879 -XI018816 -9415578 .0155813 -9038612 -.0582810 .0220301 -.0054708 -X055234 .0019041 -.0004560 .2239801 -.0857328 .0212821 .4036211 -. 1606455 .0401874 -.2448176 .1058823 -.0268797 -. 1299894 .5130458 -.1299303 .1321281 -.0861923 .0217235 .0397547 -.7745018 .2132069 .2463029 -.3753500 .1076811 .0276112 .5969718 -.1915681 -9097396 .7659576 -.3673873 .0173135 .1109789 -.5472627 -.0138382 -.0146624 .5520391 .0016865 -9023135 .7231608 -9004806 9008734 .3246367
18523216. 2942252.3 711138.95 200117.12 60557.637 19761.567 7160.6530 2849.6610 1229.2142 562.06714 264.60998 126.67391 61.056105 29.511196 14.574244 7.0174719 3.3373780 1.6488026 .83493603 .37954608 .15264921 .11949081 94200474 .01926572
.0000143 -9000047 .0001003 -9000331 .0005012 -9001653 9022546 -.0007449 .0094403 -9031379 .0337720 -.0114222 9984601 -.0348396 .2244313 -.0881117 .3566573 -.1738549 .3174966 -.2237103 .1004670 -.0215208 .5125033 JO29868 9011298 .5496619 -.0007363 9977215 .0004115 9049371 -JO02679 -9032223 .0001915 .0023683 -.0001351 -9019209 .0000843 9012525 -.0007252 -9000484 9000680 .0010370 -9008193 -.0000536 .OOOOO62 .0000957 -.0000269 -9000017
177
TABLE 66-01. Dy
55 !a 57 <8 SQ $10 Cl1 512 513 514 Cl5 (16 517 518 519 $20 521
$8 SQ $10 511 512 213 514 $15 SlG 517 fl8 $19 520
“I
( 24s, 17p, 12d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-288.11244
-62.08046
-11.44871
-1.12830
-.0000589 -.0003070 -.0016688 -.0071490 -.0254454 -.0754546 -.1732342 -.2411727 a049621 .5318294 .4809714 .0826878 .0037784 -a007952 .0006847 -BOO2852 .0000741
.0000278 .0001441 BOO7889 .0033702 .0121131 .0360970 .0846807 .1183975 -.0236922 -.3976387 -.3455722 A604743 .6385778 .1505621 .0177831 -.0020637 BOO6558
60557.637 19761.567 7160.6530 2849.6610 1229.2142 562.06714 264.60998 126.67391 61.056105 29.511196 14.574244 7.0174719 3.3373780 1.6488026 .83493603 .37954608 .15264921
.0001207 XI006262 XI033976 .0143706 .0501033 .1420753 .3055377 .4035034 .2268055 .0286657 .0018459 -.0011708 .0007120 -.0005250 BOO2808 -.0001041 .0000256
-.OoOOO94 -.OoOO484 -a002661 -.0011334 -.0040912 -.0121747 -.0287569 -.0400795 .0093032 .1472187 .1224769 -.2265429 -.3515576 a006229 .4553330 .5662859 .1386364
Orbital
3d
4d
4f
Energy
-49.81141
-6.57828
-0.70123
2849.6610 1229.2142 562.06714 264.60998 126.67391 61.056105 29.511196 14.574244 7.0174719 3.3373780 1.6488026 .83493603 .37954608
BOO4889 .0020969 .0107491 XI431120 .1379381 .3147480 .4185858 .2427707 XI458848 .0006269 AI008475 -.Ocm360
-.ooO2342 -BOO9825 -.0051854 -.0207014 -AM84204 -.1554230 -.1913607 II488699 .4391744 .4576410 .1657658 .0335114
511 512 Cl3 $14 Cl5 216 517 518 219 (20
.0013147 .0050803 .0253757 .0780606 .1882024 .3097539 .3275007 .2445288 .X47687 AM83229
178 TABLE 67-01.
Ho
*I
Nuclear charge No. of electrons
( 248, f7p, 12d, 1% 24 5 ) Symmetry Number of Number of Open-shell
67 67
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 11
Coupling coefficients K,”
Kz/’
= -0.03896104
= -0.00671652
Potential energy
Total energy
K;' = -0.00234827
Kinetic energy 12065.27520
-24130.55530
-12065.28014
KGjj= 0.00148445
Vi&J theorem -2.OOOOOO41
Orbital
1s
28
3s
4s
5s
6s
Energy
-1921.66833
-313.38864
-71.30583
-14.64208
-1.98031
-0.17762
cl 19293078. 22 3075417.4 c3 726607.56 54 204300.19 c5 61437.269 cc, 20173.646 57 7311.7149 5s 2910.6596 cg 1253.9282 (10 572.97724 cl1 269.48508 cl2 128.96413 cl3 62.143510 g14 30.029938 clb 14.812563 cl6 7.1633947 cl7 3.4108519 gls 1.6511758 cl9 .a6463195 $20 .38574534 521 .15814757 522 .11525091 (23 .04327762 (24 .01930334
9000140 .0001005 .6905069 .0023001 9095951 .0340515 9995073 .2262326 .3587920 .3151540 9978301 9023605 .0013164 -JO08775 9005159 -9003378 JO02365 -9001713 9001094 -9000592 9000684 -9000513 .OOOOO81 -9000021
-.OOOOO46 .OOOOO21-.OOOOOlO .OOOOOO4-.OOOoOO1 9000154 -.OOOOO74 9000028 -.OOOOOO7 -.0000332 .0000777 -.0000373 9000139 -9000034 -9001673 -JO07608 9003536 -9001697 .OooO633 -9000156 .0014839 -.0907121 -9031925 9002653 -.OOoo652 .0053794 -.0025835 9009637 -.0002370 -.0115320 -.0352630 .0165425 -9079551 9029650 -9007287 .0425320 -.0205368 JO76731 -9018874 -.0890717 .0866614 -.0421626 -. 1757003 .0157411 -9038682 -.2238111 .1187033 -.0587563 .0221198 -9054505 -.0145387 9063595 -.0030891 .0009684 -9002158 .5221698 -.4224180 .2308788 -.0880349 .0216617 .5423711 -.6629607 .4061414 -.1611731 .0400270 .0914840 .3413918 -.2807034 .1208733 -.0304849 9071710 -. 1285668 .5111604 -.1282105 9050221 -xl034195 .1680578 .1799295 -.1115284 .0276765 9024501 .0154123 .0316337 -.7723650 .2117315 -9020124 -9087496 .2380628 -.3739169 .1045152 .0013349 9064361 .0172273 .6221497 -. 1934045 -.0007285 -9038247 -9049282 .7604650 -.3728637 9912231 -.3918854 .0008547 DO45276 .0087018 -9006420 4011460 -.0034220 -9066991 -9001715 .0001020 .OOO5490 .0011271 -.0033450 .7261469 9010948 13270645 -9001446 -9003021
179 TABLE 67-01. Ho
SC, SG 57
58 59 SlO (11 512 s-13 514 $15
41
(continued)
( 24s, 17p, 12d, 1% 24 < )
Orbital
2P
3P
4P
Energy
-298.37410
-64.48787
-11.85353
-1.14832
MOO286 .0001472 .0008060 .0034467 .0124099 .0369341 .0863904 .1186772 -.0304458 -.4103137 -.3292594 .4784514 .6310833 .1440908 .0127597 -a007306 .0003536
-.OOOOO96 -.0000492 -.0002700 -.0011534 -JO41622 -.0123960 -.0291310 -.0400170 .0118535 .1506161 .1160805 -.2358122 -.3399682 -.0015211 .4650379 .5618539 .1361832
61437.269 20173.646 7311.7149 2910.6596 1253.9282 572.97724 269.48508 128.96413 62.143510 30.029938 14.812563 7.1633947 3.4108519 1.6511758 .86463195 .38574534 .15814757
.0001236 JO06369 .0034541 .0146282 .0510443 .1445181 .3093610 .4032291 .2215069 .0264882 a018881 -a012349 a007414 -.0005525 .0003065 -.0001086 .0000275
-.OOOO605 -.0003131 -.0017013 -.0072996 -.0260078 -.0770585 -.1762177 -.2415014 .0157716 .5442486 .4690113 .0753824 JO45727 -.0014163 .0010239 -.0003926 .0001036
5P
Orbital
3d
4d
4f
Energy
-51.95107
-6.84664
-0.70676
2910.6596 1253.9282 572.97724 269.48508 128.96413 62.143510 30.029938 14.812563 7.1633947 3.4108519 1.6511758 .86463195 .38574534
a005037 a021649 .0111098 .0444982 .1417662 .3205377 .4189723 .2341332 Xl419778 .0009370 .0006511 -.0000778
-.0002421 -.0010194 -xl053777 -.0214711 -.0706230 -. 1589842 -. 1902775 a627931 .4446382 .4552197 .1575821 .0292528
Cl1 512 s-13 (14 $15 SlG 517 518 $19 520
X013976 JO54205 .0268304 .0822952 .1950307 .3099804 .3311045 .2388392 .1448575 .0898179
180 TABLE 68-01.
Er
Nuclear charge No. of electrons
3H
( 248, 17p, 12d, 1% 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
68 68
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 12
Coupling coefficients Kiz
= -0.02380952
~21’ = -0.00202822
Total energy
Potential energy
-12498.14219
cl 52 c3 c4 g5 cG c7
-24996.27130
K{j = -0.00057939 Kif
Kinetic energy 12498.12920
= 0.00087595
Virial theorem -2.OOOQO103
Orbital
1s
2s
3s
4s
5s
6s
Energy
-1981.72116
-324.09105
-73.89847
-15.12460
-2.02024
-0.17927
19287618. 3066650.4 742716.00 209226.30 63412.333 20677.813 7483.28Q6 2973.2603 1280.5526 585.11418 274.90445 131.48844 63.332131 30.592275 15.092557 7.2708514 3.4556760 1.7051108 .86582881 .39211027 .15592Q61 .11536248 .0435Q403 .01847815
.0000147 -.OOOOO48 6000023 .0000158 .0001025 -.0000338 .0005114 -.00016QO .0000786 .0003537 .0022941 -.0007595 .0014893 .OOQ6008 -.0031973 JO54521 .0344033 -.01X638 .0167414 .1003313 -.0356057 .2283383 -.OQO1285 0431356 .0875261 .3597033 -.1769177 .1192313 .3136807 -.2240798 6027079 .OQ52879 -6084187 .5303860 -.4335555 XI022321 .5361175 -.65QOQ45 .00116OQ .085Q618 .3720480 -.0007544 .0051850 .8983918 .0004252 -.0036354 .15563Q6 -.0002741 .0153110 .OOOlQ46 .0026302 -.00207QO -.0089158 -.0001368 .0013317 .0063214 .0000843 -.0007384 -.0037975 -.0000464 .0046180 .OOOQ550 .0008894 -.0006847 -6035754 -.0000423 .OOOOO63 .0001025 .00053QQ -.OOOOO15 -.0000251 -.0001326
-.OOOOO11 .OOOOOO4-.OOOOOO1 -.OOOOO76 .OOOOO28-.OOOOOO7 -.0000378 .0000140 -.OOOOO34 -.0001700 .0000631 -6000154 -.0007156 JO02655 -.0000647 -JO26220 .OOOQ740-XI002376 -.0080607 .002QQ17 -.00072Q5 -.0208603 6077615 -.0018945 -.0426388 .0158517 -.0038641 -.0591528 .0221806 -.0054253 -.0011366 .0002192 -.0000245 .2375955 -.OQO2427 .0220168 4071303 -.1611016 .0397362 -.31OQ186 .I334724 -.0334570 -.1281618 .5OQ3087 -. 1265431 .2332158 -. 1397220 .03425OQ .2107985 .0181920 -.7708173 .2142398 -.3275OOQ .088OQ67 .0252744 .6154774 -.1861116 -.008Q660 .7443725 -.3755743 .0133283 .OQ63388 -.37QO604 -.0103913 -.OOQ7126 .3Q63679 .7559856 .0016103 -.0021840 -.00039QQ .0007465 .2QQ3116
181 TABLE 68-01. Er
a 50 $7 $8 s9 $10 (11 (12 (13 514 $15 SlG 517 518 $19 520 f21
f8 f9 S-10 511 512 513 514 515 SlG 517 $18 519 520
3H
( 248, 17p, 12d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-308.81094
-66.93427
-12.26230
-1.16788
-.OOOO6O8 -JO03185 -.0017300 -.0074503 -.0264648 -.0784638 -. 1788483 -.2419757 .0260247 .5543953 .4581793 .0702035 JO40338 -.0012202 .0008796 -.0003471 .0000882
.OOW288 .0001500 .0008211 a035239 .0126524 .0376812 .0878917 .1190724 -.0370275 -.4211400 -.3129621 .5019959 .6161274 .1317203 .0159049 -.0020480 .0006313
63412.333 20677.813 7483.2896 2973.2603 1280.5526 585.11418 274.90445 131.48844 63.332131 30.592275 15.092557 7.2708514 3.4556760 1.7051108 .86582881 .39211027 .15592961
.0001239 .0006457 MI35042 .0148820 .0517946 .1465693 .3127279 .4030272 .2168853 .0246160 .0019181 -.0012799 .0007838 -.0005650 .0003017 -.0001101 .0000268
-.ooooo96 -.0000498 -.0002736 -.OO11714 -XI042217 -.0125639 -.0294899 -.0398498 .0139580 .1541720 .1077660 -.2435798 -.3365001 .0254647 .4600438 .5561928 .1304215
Orbital
3d
4d
4f
Energy
-54.12873
-7.11785
-0.70963
2973.2603 1280.5526 585.11418 274.90445 131.48844 63.332131 30.592275 15.092557 7.2708514 3.4556760 1.7051108 .86582881 .39211027
a005177 .0022257 .0114184 .0457774 .1452187 .3260445 .4186653 .2264017 .0391452 XI005868 .0007511 -.0000953
-a002495 -.0010528 -.0055452 -.0221875 -.0726380 -. 1623595 -. 1889764 .0762798 .4568465 .4425206 .1492733 .0289782
511 512 513 514 (15 516 517 518 (19 520
.0014745 XI057527 .0282299 .0862821 .2012306 .3166018 .3234176 .2338293 .1464834 .0837761
182 TABLE 69-01.
Tm
Nuclear charge No. of electrons
2F
( 24s, 17p, 12d, 1Of; 24 < ) Symmetry Number of Number of Open-shell
69 69
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 0 13
Coupling coefficients Ko/f
= -0.OlOQ8QOl
Kz/’
Total energy
Potential energy
-12940.16263
cl c2 53 g4 cc, cG c7 cs cc, cl0 cl1 cl2 cl3 cl4 cl5
K4// = 0.00015369
Kinetic energy
-25880.31710
Orbital
1s
Energy
-2042.69461
15215036. 2832967.8 751382.87 216852.49 65624.802 21353.726 7660.6876 3042.7964 1310.5236 598.87336 281.43787 134.55927 64.787785 31.284774 15.321447 7.3363258 3.5302876 1.7242973 .86688956 .40020279 .17588082 .11793624 .04461682 .02060400
= 0.00022542
.0000192 .0001076 9005008 9022749 .OOQ5310 .0345521 .1014816 .2292002 .3609153 .3118937 .0940860 .0017876 .0013752 -.OOOQ154 MI05412 -9003597 9002572 -.0001806 9001167 -9000708 .0000663 -9009444 .0000088 -9000025
2s -334X383
12940.15450
Kp
= 0.00019704
Vi&d theorem -2.OOOOOO63
3s
4s
5s
6s
-76.52560
-15.60808
-2.05920
-0.18069
-.OOOOO63 .OOOOO30-.OOOOO14 .OOOOOO5-.OOOOOO1 -.0000356 .0000166 -.OOOOO80 9000030 -.OOQOoO7 -.0001656 .0000772 -.0000371 6000137 -.OOOOO33 .0000626 -.0000151 -.0007539 .0003518 -9001693 -.0031766 XI014825 -.0007128 .0002633 -.0000637 .OOOQ785-.0002368 -.0117252 .0054925 -XI026454 -.0360586 .0169874 -.0081845 .0030239 -.0007315 .0078120 -6018908 -9906767 .0435070 -.0210813 -. 1780653 .0882879 -9430139 .0159143 -.0038500 -.2239578 .1196531 -.0596OQ8 .0222792 -9053993 -.0045865 .OOOO3QQ 9006536 -.0005151 .0001379 .5360201 -4407784 .2412152 -.OQ11038 .0220864 .5319137 -.65Q6Q66 -4118546 -. 1627142 .0397154 .0824335 .4013456 -.3445734 .I479442 -.0365243 JO51235 .8Q44QQ5 -. 1244249 .5047253 -.1248360 -.0037265 .1369QQ3 .2831794 -.1634181 .04OQ389 9027069 .0181302 .2055648 .9968201 -.7658813 -.0021078 -.0114137 .0855268 .2134649 -.3033398 .0014112 9082784 .0159538 .6304946 -. 1992086 -6008622 -II053836 -.0053019 .7086874 -.3373401 .0008183 .0051577 9950520 -.3415037 9069466 .0013659 .3488679 -.0005495 -9034865 -9047728 .OOOlOQl 9006981 .6969127 .OOOQQ26-.0021063 -9000305 -.0001956 -9002821 .0007370 .3452792
183 TABLE 69-01. Tm
h ce $7 58 CQ ho (11 512 513 514 515 $16 517 218 519 520 521
58 59 510 511 (12 $13 514 515 !hG 517 518 519 (20
2F
( 248, 17p, 12d, lof; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-319.41812
-69.41468
-12.67154
-1.18658
-.OOOO6O3 -.ooO3215 -.0017616 -.0075505 -.0268647 -.0793985 -. 1808215 -.2422117 .0325033 .5653284 .4513727 .0614907 .0052474 -.0021960 JO14599 -.0006204 .0001705
.0000287 .0001513 .0008390 .0035706 .0128861 .0381342 .0892121 .1189207 -.0403754 -.4341903 -.2938298 .5219338 .5951827 .1332977 .0095072 -XI002657 .0001956
-.ooooo95 -.OOoO499 -.0002779 -JO11798 -X)042737 -.0126383 -.0297542 -.0395544 .0150679 .1580134 xl992139 -.2519293 -.3228456 .0336714 .4756397 .5146863 .l473334
65624.802 21353.726 7660.6876 3042.7964 1310.5236 598.87336 281.43787 134.55927 64.787785 31.284774 15.321447 7.3363258 3.5302876 1.7242973 .86688956 MO20279 .17588082
JO01225 JO06506 JO35568 .0150488 .0523962 .l478942 .3147819 XI30877 .2136516 .0234313 .0018580 -.0012777 .0007894 -.0005582 .0003094 -.0001248 .0000333
Orbital
3d
4d
4f
Energy
-56.33942
-7.38866
-0.71676
3042.7964 1310.5236 598.87336 281.43787 134.55927 64.787785 31.284774 15.321447 7.3363258 3.5302876 1.7242973 .86688956 Ml020279
.0005300 .0022707 .0116702 sM66393 el480379 .3298438 .4199649 .2211289 .0346102 .0010441 .0004207 .0000205
-JO02574 -JO10723 -.0057049 -.0226375 -.0744683 -.1645031 -.1893067 XI934968 .4636333 .4284439 .1484526 .0239582
511 $12 Cl3 $14 $15 516 517 (18 $19 $20
JO15456 .0060106 .0294850 .0899138 .2110903 .3183580 .3165001 .2375843 .1369047 .0812524
184 TABLE 70-01.
Yb
Nuclear charge No. of electrons
‘S
( 24s, 17p, 12d, 1% 24 < ) Symmetry Number of Number of Open-shell
70 70
Total energy
Potential energy
-13391.44424
-26782.87200
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 12 2 0
F 10 1 0
Kinetic energy
Virial theorem
13391.42780
-260000122
Orbital
18
2s
3s
4s
5s
6s
Energy
-2104.58925
-346.00702
-79.18713
-16.09272
-2.09747
-0.18233
9000027 6000174 6000829 6003628 6014997 6054674 .0168910 9439356 .0898841 .1211505 -6081532 -.4678942 -6448628 .4760697 .8617385 .1111843 .0194139 -.0126532 6087088 -9053293 9064578 -6049068 6007157 -6001835
-.OOOOO13 .OOOOOO5-.OOOOOO1 -6000084 .OOOOO31-.OOOOOO7 -9000399 6000147 -6000035 -9001748 6000643 -.0000155 -6007217 6002654 -WOO638 -6026364 6009708 -6002334 -6081445 9029958 -.0007200 -.0213148 9078619 -.0018907 -6438277 .0161474 -.0038806 -6605000 .0225014 -9054197 6050329 -9021243 6005295 .2570906 -6968434 .0233168 .4075999 -.1605485 .0389712 -.4183658 .1785950 -9438545 -.1051088 .4961088 -.1217690 .3950022 -.2254091 .0559535 .9713770 -.7685040 .2066324 .1650068 -.2342071 9631632 6639311 -.2051614 .0205219 -9084925 .6844363 -.3533956 .0122863 .0636402 -.3778556 -6094050 6043513 .4337727 6014068 -XI033660 .7470396 -9003645 6010224 .2814125
cl 17685923. c2 2941554.1 53 741645.59 c4 215019.44
6000173 6001128 9005362 9023393 9096118 .0342986 .1006363 .2309111 .3650395 .3122548 .0892351 6015035 6010584 -6006698 6003658 -9002318 .0001638 -.0001147 6000722 -9000417 6000495 -6000374 6000054 -.0000014
-.0000057 -6000373 -9001775 -6007760 -6032066 -.0116518 -.0357745 -.0914341 -. 1806810 -.2262263 6093155 .5569797 .5153903 9686721 6059245 -6044000 6031284 -9023985 .0015635 -6009084 6010918 -.0008263 6001196 -6000306
185 TABLE 70-01.Yb
lS
Orbital Energy $5 SG 57 $8 59 Cl0 Sll 212 513 514 215 $16 Cl7 518 519 $20 221
66421.464 21886.694 7927.0389 3136.2837 1340.6852 607.75750 283.42130 134.76759 64.594821 31.067632 15.216053 7.2936977 3.4646688 1.6942714 .85295794 .38899669 .15850781 Orbital Energy
58 59 510 s-11 212 513 514 515 S-10 517 518 (19 520
3136.2837 1340.6852 607.75750 283.42130 134.76759 64.594821 31.067632 15.216053 7.2936977 3.4646688 1.6942714 .85295794 .38899669
( 24s, 17p, 12d, 1% 24 5 )
(continued)
2P -330.19566
3P -71.92895
4P -13.08147
5P -1.20471
.0001261 .0006454 .0035262 .0151589 .0534878 .1524412 .3235259 A037762 .2025111 .0191815 Mm660 -MU3698 .0008381 -.0005856 DO03173 -.0001202 .OoOO299
-.0000621 -BOO3202 -.0017485 -AI076328 -.0274758 -.0822335 -.1866502 -.2428256 .0592963 .5865785 .4222911 .0519137 a045753 -.0019133 .0012161 -.0004817 BOO1235
.0000296 .0001510 .0008331 JO36176 .0131867 .0396000 .0922030 .1194537 -.0580972 -.4541752 -.2544425 .5638885 .5738111 .1050462 .0115704 -.0017153 BOO5260
-.OOOOO97 -.OoOO495 -BOO2741 -.0011882 -a043441 -.0130476 -.0305480 -.0395059 .0212242 .1643151 .0827618 -.2702413 -.3120196 .0733862 .4818109 .5170228 .1157204
3d
4d
-58.58299
-7.65926
.0005328 XI023540 .0122142 .0493857 .1559205 .3425464 .4181694 .2035314 .0299157 .0006463 BOO5332 -.0000305
-.0002582 -.0011220 -a059659 -.0241306 -.0785801 -.1716654 -.1832966 .1194811 .4804008 .4161459 .1273964 .0212548
4f
-0.73056
511 512 513 514 515 !hG 517 218 519 520
.0016701 .0066893 .0321966 IQ78365 .2200830 .3253333 .3172570 .2238290 .1326264 .0730072
186
TABLE 71-01.
Lu
Nuclear charge No. of electrons
2D
( 248, 17p, 15d, 1% 24 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
71 71
S 24 6 0
P 17 4 0
D 15 2 1
F 10 1 0
Coupling coefficients
Kp
= -1.8ooooooo
K2”
Total energy
Potential energy
-13851.79750
cl c2 c3 f4 cs cG c7 58 cg cl o cl1 cl2 cl3 clr 515
cl6 cl7 (18 cl9 ho 521 522 (23 ~24
= 0.05714286
-27703.58530
K4dd = 0.05714286
Kinetic energy 13851.78780
Virial theorem -2.OOOOOO70
Orbital
IS
2s
38
4s
5s
6s
Energy
-2167.72899
-357.57083
-82.26716
-16.93631
-2.31609
-0.19862
21760184. 3538646.9 851623.27 240690.03 72577.507 23849.823 8650.8189 3446.4183 1486.9608 679.80866 319.72523 152.93941 73.653209 35.568740 17.490059 8.4026092 4.0216897 1.9645081 97898275 .45502405 .19211621 .06993919 .04076030 .02509739
.OOOOl38 .0000961 .0004773 .0021614 .0090082 .0320139 xl939564 .2158700 .3510206 .3260970 .1118429 Xl036472 .0015471 -.OOlO555 .OOO6414 -BOO4241 BOO2946 -BOO1984 .0001187 -.0000594 .0000291 -.0000242 .0000211 -.OOoOO71
-.OOOOO46 .OOOOO21-.OOOOO10 .OOoOOO4-.OOOOOOl -.0000318 .0000149 -.OOOOO72 .OOOOO27-.OOOOOO7 -.0001581 .0000740 -.0000357 .0000134 -.ooooo34 -JO07172 JO03360 -JO01623 .0000611 -.OOool55 -.003007 1 .0014084 -BOO6802 BOO2557 -.0000648 -.0108649 .0051085 -.0024690 .0009294 -.0002357 -.0333081 .0157377 -AI076166 XI028637 -BOO7254 -.0845549 XI406680 -.0197588 .0074503 -.0018910 -. 1694402 .0839801 -.0411108 .0154782 -.0039180 -.2258156 .I202899 -.0598666 .0227521 -AI057926 -.0435961 .0236652 -.0120405 AI043458 -.0010491 .4929130 -.3938579 .2162159 -.0830103 .0209834 .5699496 -.6923884 .4259069 -.1705895 XI438610 .1093274 .2815678 -.2359953 .1037407 -.0274528 .0041989 9355194 -.l523487 .5241012 -.l347484 -.0026878 .1870770 .1334020 -.0839056 .0193294 .0019822 .0136780 .0361971 -.7849115 .2262273 -.0015512 -JO68105 .2597005 -.3735211 .1003092 .0175377 .6252159 -.I878594 BOO9742 JO49317 -.0004913 -AI027533 -.0037554 .7345006 -.4228376 .0013825 XI029146 .1028321 -.1165389 .0002456 -BOO2054 -.0011770 -.0025393 -.0080477 a6388892 XI001792 .0010307 .0022571 XI053709 .1657373 .4167452 -.oOOO6O6 -.ooo3491 -.0007711 -.0015107
187 TABLE 71-01. Lu
56
5G h 58 59 Cl0 511 512 513 514 !hb SlG 517 518 519 s20 521
$8 59 ho 511 512 $13 514 S-15 (16 517 518 519 520 221 222
2D
( 248, 17p, 15d, 1Of; 24 f )
(continued)
Orbital
2P
3P
4P
5P
Energy
-341.48878
-74.85884
-13.84352
-1.37502
-.0000563 -BOO2908 -.0015816 -AI067928 -.0243074 -.0730096 -.1710625 -.2468053 -.0103771 .5341326 .4887463 .0809815 JO46155 -XI013463 .0010202 -.0004450 .0001169
.0000269 .0001377 JO07561 .0032320 .0117003 .0352593 .0845841 .1225342 -.0152282 -.4082632 -.3483963 .4694233 .6323990 .1538702 .0125767 -.0009111 BOO3776
-.OOOOO91 -.0000465 -.0002570 -.0010940 -.0039808 -.0119718 -.0289370 -XI417750 a064055 .1525752 .1237685 -.2327275 -.3533955 .0119459 .4785168 .5321155 .1407316
72577.507 23849.823 8650.8189 3446.4183 1486.9608 679.80866 319.72523 152.93941 73.653209 35.568740 17.490059 8.4026092 4.0216897 1.9645081 .97898275 .45502405 .19211621
.0001139 XI005858 .0031796 .0134890 XI472957 .1359469 .2982544 A061017 .2378295 .0313798 .0018819 -.0012064 .0007517 -BOO5393 BOO2983 -.0001194 .0000305
Orbital
3d
Energy
-61.23497
3446.4183 1486.9608 679.80866 319.72523 152.93941 73.653209 35.568740 17.490059 8.4026092 4.0216897 1.9645081 .97898275 .45502405 .19211621 .06993919
BOO4634 am933 .0103038 Ml8945 .1362299 .3159813 .4229818 .2407613 AI429144 .0009770 .0008144 -.0002191 .0601249 -.0000432 .OOoO113
4d
5d
4f
-8.26345
-0.24299
-1.07560
-.0002271 -.0009511 -.0050819 -.0205272 -Am0947 -.1596905 -. 1970200 .0619275 .4508331 A478198 .1615165 .0243934 .0010692 BOO2712 -.0000526
.0000458 .0001908 .0010257 AI041361 .0139984 .0323222 .0393485 -.0199821 -.1080651 -.1012047 .0256930 .1990347 .3626565 .4238053 .2424142
(18
.0014209 .0055690 .0281684 .0877653 .2089596 .3243763 .3260885 .2364387
519
.1307465
$20
AM04629
511 512 513 $14
188 TABLE 72-01.
Hf
3F
Nuclear charge No. of electrons
( 24s, 17p, 15d, 1% 24 5 ) Symmetry Number of Number of Open-shell
72 72
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 15 2 2
F 10 1 0
Coupling coefficients A?0
= -0.BOOOOOOO
-14321.23990
5-15
51s 5r7 cl8 210 czo czl 522 cz3 224
= -0.10612245
Potential energy
Total energy
g1 c2 c3 c4 c5 cG g7 (a se cl0 cl1 cl2 5r3 cl4
KY
K4Rd= 0.03673469
Kinetic energy
-28642.46480
14321.22490
Virial theorem -2.OOOOO105
Orbital
1s
2s
3s
4s
5s
6s
Energy
-2231.80911
-369.32888
-85.41096
-17.79660
-2.51873
-0.20876
22818066. 3738147.6 926035.05 262956.75 79687.141 26014.132 9405.3341 3744.3842 1616.6312 740.86305 349.87624 168.05174 81.289754 39.435844 19.411443 9.3316112 4.5211968 2.2110692 1.1017947 .51870059 .22527601 .08493170 .05102X4 .02791010
9000136 -.OoOOo45 .OOOOQO8 -6000301 9004421 -.0001466 .OOlQQOB -.0006610 .0083317 -.0027825 .0300079 -.0101762 .0884736 -.0312836 .2056326 -.0798878 .3420700 -.1622513 .3347497 -.2247322 .128 1955 -.0745257 .0060892 .4445226 9017267 .5985459 -.0012OQ3 .1437320 .0007584 XI032499 -.0005177 -.0011037 .0003644 9009389 -9002452 -9008670 .0001499 9005761 -.0003051 -.0000783 .0000396 9001592 -.0000319 -9001293 .0000988 .0000243 -9000259
9000021 -9000010 .OOOOOO4-.OOO9oO1 .OOoOl41 -.OOOOO68 .0000026 -.OOOOOO7 .0000687 -9000333 .0000128 -.OOOOO33 9003103 -.0001503 .0000577 -.0000149 .0013052 -.0066326 6002425 -.0000627 .0047930 -9023232 9008917 -.0002307 .0147Q60 -9071865 .0027555 -9007120 .0384546 -.0187269 .00719Q8 -6018637 .0802761 -.0394402 .0151434 -.0039111 .1193067 -.0593654 .0229927 -9059677 Ml7532 -.0216751 .0082013 -.0020777 -.3444510 .1892889 -.0740218 .0190942 -.7069226 .4289807 -. 1745788 9457268 .I448375 -.1195905 .0549595 -.0150777 Q650850 -. 1508687 .5312290 -.13Q6801 .2505188 -.057QO92 .0186524 -.0074851 .OOQ3525 .0544086 -.7818X0 .2281146 -.0021324 .3417925 -.4810372 .I393902 .0023511 .0168723 .5874704 -.1876543 -.0015601 -.OOOQ544 .7708546 -.4230012 9008199 9017765 .1342395 -. 1509478 -9006897 -9015352 -.0106670 .5120223 9005308 .0012130 .0071760 .2756993 -.0001395 -.0003246 -9016404 .4468335
189 TABLE 72-01. Hf
a
SG 57 58 59 S-10 511 $12 513 514 515 SlG 517 518 Cl9 520 521
58 59 sso (11 512 513 514 515 SIG 517 cl8 $19 520 521 522
3F
( 24s, 17p, 15d, 1% 24 5 )
(c0nthd)
Orbital
2P
3P
4P
5P
Energy
-352.97521
-77.85158
-14.62089
-1.53174
79687.141 26014.132 9405.3341 3744.3842 1616.6312 740.86305 349.87624 168.05174 81.289754 39.435844 19.411443 9.3316112 4.5211968 2.2110692 1.1017947 .51870059 .22527601
.0001020 a005331 JO28989 .0123453 .0434277 .1258368 .2816492 .4039339 .2608909 .0423100 JO17870 -.0009419 .0005959 -a004475 .0002519 -.0001038 .0000270
-.0000506 -NJ02647 -a014466 -.0062182 -.0223503 -.0674050 -.1611149 -.2461397 -.0532169 .4901609 .5303878 .1056276 a047069 -.0007191 .0007632 -a003663 .0000977
.0000243 .0001259 .0006944 .0029701 .0107982 .0798723 .1228933 .0109860 -.3732100 -.4007802 .3935054 .6612314 .1974147 .0127453 XI005438 .0000506
-.OOOOO85 -.0000437 -.0002425 -a037751 -.0113820 -.0280741 -a430191 .1433635 .1491454 -.2030168 -.3769850 -.0393005 .4745665 .5407766 .1632281
Orbital
3a
5a
4f
Energy
-63.94803
-8.88003
-0.32402
-1.42933
3744.3842 1616.6312 740.86305 349.87624 168.05174 81.289754 39.435844 19.411443 9.3316112 4.5211968 2.2110692 1.1017947 .51870059 .22527601 .08493170
.0004147 a017766 JO92072 .0375258 .1241946 .2970056 .4223141 .2666687 .0532401 a015643 .0008623 -.0002118 .0001208 -.0000434 .0000110
-.0002057 -XI008488 -.0045886 -.0184568 -.0634692 -.1511825 -.2036706 .0261177 .4254002 .4634700 .1887663 .0265177 XI024377 -JO01757 .0000834
.0000467 .0001909 .0010422 a041744 .0144605 .0343735 II459884 -.0136562 -.1157419 -. 1204335 .0135180 .2179890 .3878284 .4121682 .1961194
4a
511 $12 513 Cl4 515 SlG 517 518
II012937 Xl049576 .0259022 .0818299 .2038167 .3233645 .3299498 .2447527
$19
.1259024
520
.0524427
190 TABLE 73-01.
Ta
Nuclear charge No. of electrons
*F
( 24s, 17p, 15d, 1% 24 5 ) Symmetry Number of Number of Open-shell
73 73
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
F 10 1 0
D 15 2 3
Coupling coefficients
K,d3= -0.46666667
Kp
Total energy
= -0.07891156
Potential energy
-14799.80324
K4” = -0.01541950
Kinetic energy
-29599.59460
14799.79140
Virial theorem -2.oooooo80
Orbit al
1s
2s
3s
4s
5s
6s
Energy
-2296.84029
-381.29144
-88.62786
-18.68337
-2.71964
-9.21716
cl 26310465. c2 4163050.7 53 1011479.1 c4 285436.46 cs 86353.751 &j 28246.369 57 10241.235 5s 4089.8371 cg 1769.3182 cl0 812.09613 $rr 384.77544 cl2 185.12321 cl3 89.677430 cl4 43.563128 cl6 21.453418
.053$X839
524
.03002544
.0000119 .0000837 .0004132 XI018666 6078019 .0280362 .0827144 .1940177 .3314287 .3430122 .1468313 6098643 6017162 -6012342 .0007931 -.0005532 .0003923 -6002635 .0001607 -.0000840 .0000426 -.0000304 .0000214 -.0000664
-.OOOOO40 6000019 -.OOOOOO9 .OOOOOO4-.OOO6OO1 -.0000277 6000130 -.OOOOO63 .OOOOO25-.OOOOOO6 -.0001371 6000644 -6000313 .OOOO122-.OOOOO32 -.0006201 .0002916 -.0001417 .0000553 -.0000144 -XI026069 .0002326 -.OOOO6O7 6012248 -.0005959 -.0095014 XJO44823 -6021789 .0008514 -II002223 -.0291738 .0138134 -.0067352 .0026295 -.0006860 .0068734 -.0017958 -.0747262 .0359865 -.0175651 -.l542573 .0761958 -.0375835 .0146951 -II038322 .0230363 -.0060321 -.2225417 .1175880 -.0584852 -. 1046636 .0588247 -.0308162 .0120142 -.0031035 .3925082 -.2954407 .1628319 -XI648153 .0168860 0463513 .6224503 -.7103780 .4254353 -.1755214 .0085746 -.0028107 .1818711 .0132776 -.0126244 XI030832 .9747721 -.1293226 .5288455 -. 1406658 .0005357 .3197019 -.2324249 .1122998 -.0325989 -.0001873 6053083 .0574258 -.7727176 .2261643 .1715616 -6001190 6033163 .4124090 -.5696552 .c!OO1157 -.0009065 .0217618 .5529336 -. 1855808 -6000638 .0001392 -JO01325 .8061009 -.4247991 .6015019 .1534462 -. 1774369 6000371 -6000523 .4740424 .0000157 -.0611375 -.0129157 -.0000271 6060193 -6000077 .0008465 .0082369 .3331455 4404962 -.OOOOO58 .OOOOO18-6002613 -XI022525
191
TABLE 73-01. Ta
55 SC $7 $8 CQ $10 (11 S-12 513 $14 f15 SlG 517 $18 $19 520 521
S-8 59 $10 $11 $12 213 514 $15 SlG 517 518 519 520 $21 c22
4F
( 24s, 17p, 15d, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-364.66528
-80.91657
-15.42350
-1.68769
-.0000463 -.0002406 -.0013126 -XI056173 -.0203154 -XI616821 -. 1507094 -.2443649 -.OQ15502 A435505 .5647824 .1338681 .0045522 BOO3744 .0002072 -.0001468 .0000387
.0000223 .0001150 JO06320 .0026Q66 .OOQ8435 .0300172 .0748322 .1228174 .0338OQO -.3364083 -A440192 .3205272 .6858276 .233022Q .0163977 .0007500 .0000458
86353.751 28246.369 10241.235 4089.8371 1769.3182 812.09613 384.77544 185.12321 89.677430 43.563128 21.453418 10.320590 5.0108754 2.4580420 1.2219696 .57734431 .24885839
.OOOOQ31 .0004839 .0026235 .0111459 .0394468 .11543Q4 .2644449 .4006658 .2841427 .0550655 .0017783 -BOO5874 .0003708 -.0003121 .0001771 -.0000730 .OOOO1QO
Orbital
3d
Energy
-66.73166
4089.8371 1769.3182 812.OQ613 384.77544 185.12321 89.677430 43.563128 21.453418 lo.320590 5.0108754 2.4580420 1.221Q6Q6 .57734431 .24885839 .OQ8726Q4
XI003650 AI015633 .0081089 .0333354 .1127679 -2793287 .4201005 2QO4819 .0651066 AI020588 .0011000 -BOO3225 .0001710 -.0000650 .OOOo177
4d
-.OOOOO80 -.OOOO408 -BOO2262 -.OOOQ591 -XI035254 -.0107086 -.0269397 -AM40325 -.0116704 A324540 .1713854 -.1730017 -.3988465 -.0797344 .46841QO .5578686 .171Q442
5d
4f
-9.51948
-0.38728
-1.80374
-BOO1826 -.0007510 -.0040739 -.0164QOQ -.0579794 -. 1433944 -.2078579 -Al076724 A015752 .4795634 .2OQO400 .0308Q65 .0025175 -.0001478 .0000816
.0000450 .0001817 .0010030 .0040226 .0142980 .0352005 .0510207 -.0058911 -.1189166 -.1380239 JO45374 .2271640 .416OQ85 .3Q61855 .1669833
Cl1 (12 513 514 $15
Cl6 517 518 519
520
.0011535 SKI44027 .0237037 .0766464 .1975172 .3237441 .3362693 .24QOQ15 .1233466 .0453410
192 TABLE 74-01.
W
Nuclear charge No. of electrons
5D
( 248, 17p, 15d, 1% 24 $ ) Symmetry Number of Number of Open-shell
74 74
species basis functions closed shells occupation
s 24 6 0
P 17 4 0
D 15 2 4
F 10 1 0
Coupling coefficients K$f = -0.3OOOOOO0
K2Jci= -0.05OOOOOO KP
Total energy
Potential energy
-15287.53641
= -0.05OOOOOO
Kinetic energy
Virial theorem
15287.52120
-2.oooooo99
-30575.05760
Orbital
1s
2s
3s
4s
5s
6s
Energy
-2362.82227
-393.45811
-91.91682
-19.59540
-2.92060
-0.22452
cl 28281236. 52 4477941.7 c3 1087132.3 $4 306366.77 $5 92570.937 cG 30306.056 c7 11002.826 $s 4401.9760 CQ 1909.0877 cl0 877.84024 cl1 416.53482 cl2 200.63861 cl3 97.291128 cl4 47.305182 cl5 23.023995 cl6 11.209817 cl7 5.4583249 cl8 2.6787022 cl9 1.3275133 520 .63020136 521 .27370334 522 .10840547 523 .05916500 (24 .03144927
.0000113 .OOoO791 a003909 .0017712 .0074054 .0265878 .0785789 .1853927 .3222399 .3481877 .1619312 .0134984 .0016890 -.0012169 .0008034 -.0005824 .0004114 -.0002745 .0001678 -.0000887 .0000446 -.0000307 .0000208 -.OOOOO58
-.OOOOO37 .OOOOOlB-.OOOOOO9 .oOOoO03 -.OOOOOOl -.0000262 .0000124 -.OOOOO60 .OOOOO24-.OOOOOo6 -.0001298 .0000610 -.0000298 .OOOOllB -.OOOOO31 -.0005887 .0002773 -.0001352 .0000537 -.0000141 -X)024758 .0011647 -.0005686 .0002256 -.0000590 -.0090082 MI42577 -JO20771 .0008250 -.0002160 -.0276676 .0131102 -.0064137 II025454 -.ooo6659 -.0709777 .0342301 -.0167649 a066686 -XI017472 -. 1478991 .0729211 -.0360691 .0143353 -XI037489 -.2200792 .1161418 -.0579324 .0231889 -al60886 -.1243667 S&97285 -.0363876 .0144570 -a037539 .3514221 -.2576269 .0149701 .1418459 -.0573282 .6353773 -.7095443 .0469177 .4233615 -.1772084 .2139718 -.0718211 .0497426 -.0188882 a045005 .0036184 .5251060 -.1401724 .9728041 -.1050984 XI018395 .3579159 -.3401992 .1731983 -.0011309 .0127786 .0355224 -.7574220 .2222768 .0005168 .1962795 .0014640 .4790703 -&I39805 -.0002784 .0002249 .0188003 .5406594 -.1860935 .0001454 -.0004613 .8215372 -.4258152 .0046002 -.0000689 .1676008 -.1806118 .0002487 -.0009026 .0000470 -.000x+44 a006296 -.0140685 .4340657 -.0000317 .3716176 .0001351 -0004009 .0090348 .OOOOO89-.0000385 .0001091 -SK)23584 .4391492
193 TABLE 74-m.
s5 SG 57 58 $9 510 511 $12 513 514 515
c8 59 510 511 512 513 514 (15 !hG 517 518 $19 (20 521 522
W
5D
( 248, 17p, 15a, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-376.55865
-84.05279
-16.25026
-1.84448
-.0000433 -HI02228 -JO12223 -AI051888 -.0188709 -.0574277 -. 1434501 -.2407878 -.1204102 .4132607 .5888759 .1465846 .0103391 -.0021281 .0016095 -BOO7455 .0001911
.0000209 .0001070 .0005912 .0025010 AI091822 .0280476 .0714656 .1215262 .0512856 -.3136170 -.4731794 .2727356 .6948463 .2654803
-.OOOOO77 -.0000388 -BOO2162 -.0009085 -.0033608 -.0102195 -.0262880 -.0445148 -.0185674 .1262172 .1880411 -.1532618 -.4131847 -.1119158 .4723063 .5620309 .1783091
92570.937 30306.056 11002.826 4401.9760 1909.0877 877.84024 416.53482 200.63861 97.291128 47.305182 23.023995 11.209817 5.4583249 2.6787022 1.3275133 .63020136 .27370334
.0000866 .0004491 XI024303 .0103123 .0365173 .1078773 .2516490 .3963924 .3012051 mm442 .0019506 -BOO3304 .0001955 -BOO2043 .0001182 -.0000492 .0000131
Orbit al
3a
4a
5a
4f
Energy
-69.58499
-10.18111
-0.44588
-2.19890
4401.9760 1909.0877 877.84024 416.53482 200.63861 97.291128 47.305182 23.023995 11.209817 5.4583249 2.6787022 1.3275133 .63020136 .27370334 .10840547
BOO3354 XI013946 .0074124 .0302874 .1051151 .2649354 .4207418 .3088693 AI689842 JO56867 -.0006518 JO07128 -BOO3315 BOO1324 -.0000394
-.0001678 -.0006807 -.0037297 -.0151460 -.0542103 -. 1376039 -.2105921 -.0314425 .3832862 .4900294 .2247487 .0328894 XI028389 -.0002805 .0001124
.0000439 BOO1749 .0009748 .0039229 .0141904 .0358862 .0549335 .0004213 -.1215111 -. 1516897 -XI032547 .2418989 .4275893 .3871070 .1469566
211 512 Cl3 514 $15 $16 517 518 519 520
.0010217 JO42249 .0216939 .0754151 .1950821 .3204516 .3439283 .2503137 .1195672 .0385132
194 TABLE 75-01.
Re
Nuclear charge No. of electrons
GS
( 249, 17p, 15d, 1% 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
75 75
s 24 6 0
P 17 4 0
D 15 2 5
F 10 1 0
Coupling coefficients K$’
= -0.2OOOOOO0
K$“ = -0.05714286
Potential energy
Total energy
-2.OOOOOO80
IS
2s
3s
48
5s
6s
Energy
-2429.75020
-405.82383
-95.27263
-20.52779
-3.11937
-0.23048
9000016 .0000116 9000585 6002683 .0011212 6040615 .0125543 .0327857 .0705122 .1143392 .0787766 -.2304949 -.6964178 -. 1630622 .9526689 .4283591 9053052 9099723 -9050376 6023498 -9011564 6007235 -6004580 9001204
-.OOOOOO8 .OOOOOO3-.OOOOOO1 -9000057 .OOOOO23-.OOOOOO6 -9000287 9000115 -9000030 -.0001312 9000529 -9000138 -9005495 9002213 -9000577 -9019873 9008010 -BOO2089 -9061680 9024849 -.0006475 -.0160951 AI064953 -9016953 -.03504!44 .0141427 -6036834 -.0570288 .0231417 -6060538 -.0415312 .0168295 -9043552 .1280621 -SO526206 .0136709 .4118743 -. 1744379 AM0295 .1221027 -.0520429 .0131981 -9633470 .5117152 -. 1359472 -.4720641 .2457313 -9692211 .0286278 -.7503394 .2199624 .5199226 -.6985478 .2119266 .0304439 .5197611 -.1792712 .0016548 .8423058 -.4313337 .0007017 .1744818 -. 1707368 -9004456 -.0115122 .3891856 9070583 .4708859 6003126 -9000866 -.0017110 .3744982
cl0 cl1 cl2 cl3 cl4 cl6 (1s cl7 51s $19
1.4349505
.68202309 521 .29712452 522 .11560694 523 96146669 224 .03032366 520
15784.51190
Viiial theorem
Orbital 30782609. 4891110.6 1165729.8 325630.71 98026.009 32281.189 11745.682 4703.0887 2042.4215 939.88583 446.55933 215.35356 104.54046 50.883236 25.117372 12.159974 5.8891936 2.9041578
(Q
Kinetic energy
-31569.03650
-15784.52457
cl c2 c3 c4 c8 $6 c7 c8
K4& = -0.05714236
.0000104 .0000741 6003736 .0017102 .0071109 .0253383 .0752045 .1784195 .3147155 .3516660 .1743207 .0171690 9015777 -9011502 BOO7676 -.0005507 9003912 -.0002620 JO01589 -.0000835 9000406 -9000258 9000164 -6000043
-9000035 -9000246 -9001242 -9005688 -9023787 -JO85842 -.0264439 -9679867 -. 1428506 -.2177123 -.1391470 .3169274 6422499 .2420009 9048083 9029730 -.0019161 6010462 -6006005 9003148 -9001493 9000947 -.0000600 .0000158
195 TABLE 75-01. Re
sa SlO $11 512 $13 Cl4 Cl5
SlG s17 518 $19 ho bl s22
( 248, 17p, 15d, 1Of; 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-388.65029
-87.25515
-17.09649
-2.00019
-.0000410 -.0002096 -.0011440 -JO48803 -.0176888 -.0544286 -.1369337 -.2388997 -.1376517 .3725223 .6006209 .1808184 .0058075 .0019502 -.0006560 .0002038 -.0000567
.0000198 .0001014 .0005541 a023689 .00862 10 .0267542 .0682833 .1215473 a609379 -.2827668 -.4913880 .2117621 .7131507 .2832955 .0237468 al04939 .0002045
-.OOOOO74 -.0000375 -.0002065 -.0008774 -XI032155 -JO99389 -.0255921 -.0454180 -.0226057 .1161612 2002060 -. 1273676 -.4314379 -.1348482 .4715790 .5697427 .1812884
98026.009 s5 S-G 32281.189 11745.682 57 $8 4703.0887 2042.4215 59 939.88583 510 446.55933 511 215.35356 512 104.54046 513 50.883236 (14 25.117372 $15 12.159974 (16 5.8891936 517 2.9041578 518 1.4349505 519 .6&X32309 520 .29712452 (21
$9
‘s
.0000820 .0004201 .0022770 a096595 .0342849 .1020362 .2412753 .3917392 .3144983 .0761636 .0022410 -.0000397 .OOOOO99 -.0000927 .OoOO571 -.0000236 .OOOOO68
Orbital
3d
4d
5d
4f
Energy
-72.50284
-10.86054
-0.51403
-2.61069
.0003058 .0013031 a067859 .0283057 .0983385 .2554749 .4128990 .3205182 .0846258 JO34321 .0013860 -a004773 Xl002464 -.0000957 .OoOO259
-.0001546 -.0006389 -.0034467 -.0142357 -.0511061 -. 1335900 -.2105507 -.0528686 .3654061 .5031949 .2333972 .0378673 SKI14679 .0001773 -.0000762
.0000426 .0001721 .0009480 .0038709 .0140686 .0365989 .0578795 JO69446 -.1231427 -.1653816 -a094592 .2549438 .4393664 .3802737 .1262531
4703.0887 2042.4215 939.88583 446.55933 215.35356 104.54046 50.883236 25.117372 12.159974 5.8891936 2.9041578 1.4349505 .68202309 29712452 .11560694
(11
512 513 514 515 SlG 517 (18 cl9 520
.0009871 Xl038367 .02 10747 .0712398 .1888321 .3257394 .3490710 .2506501 .1161343 .0332155
196
TABLE 76-01.
OS
Nuclear charge No. of electrons
“D
( 249, 17p, 15d, 1% 24 < ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
76 76
S 24 6 0
P 17 4 0
D 15 2 6
F 10 1 0
Coupling coefficients
Kfu 0 = -0.13333333
KFi = -0.02222222
Total energy
Potential energy
-16290.63878
cl g2 c3 c4 (5
cc $7 g8 cc cl0 (11 cl2 513
cl4 cl5 (1s cl7 cl8 519 520 521 522 523 $24
K4” = -0.02222222
Kinetic energy
-32581.27110
16290.63230
Virial theorem -2.OOOOOO40
Orbital
1s
2s
3s
4s
5s
6s
Energy
-2497.64500
-418.40955
-98.71520
-21.49979
-3.33334
-0.23859
38041916. 5773420.1 1252022.5 336086.10 100540.92 33356.218 12219.063 4894.0602 2128.0661 980.39356 466.46053 225.13014 109.37904 53.284645 25.983741 12.674913 6.1834454 3.0166621 1.4717193 .71799869 .31940501 .12562697 .07097417 .02943313
9000083 6000660 6003717 9017238 9071058 .0249192 .0739217 .1761873 .3114615 .3526061 .1788115 .0190492 .0013166 -9009405 9006254 -BOO4666 6003289 -6002165 9001369 -9000767 9000374 -9000238 9000139 -9000026
-9000027 -9000219 -BOO1236 -9005737 -9023788 -9084466 -.0259958 -9670616 -. 1409246 -.2166902 -. 1443370 .3030935 6440891 .2535112 9055957 9032084 -9021229 9011788 -9007141 6004003 -9001915 6001218 -9000713 9000135
.OOOOO13-.OOOOOO6 .OOOOOO3-.OOOOOO1 6000104 -6000051 9000021 -.OOOOOO5 6000583 -6000287 9000117 -9000031 9002711 -9001331 6000544 -9000142 .0011227 -9005521 9002256 -9000590 6040042 -.0019670 .0008046 -9002106 .0123535 -6060885 9024877 -9006502 .0324058 -.0159756 9065444 -9017145 9695552 -.0346575 .0141783 -6037031 .1140576 -.0571830 .0235759 -9061945 .0811567 -9426225 .0174375 -9045129 -.2180384 .1209311 -.0501887 .0130405 -.6969615 .4145293 -.1786155 9473874 -. 1806012 .1308958 -.0556388 .0140043 .9523435 -Al603444 .5163746 -.1373643 .428?707 -.4924846 .2670976 -.0764865 .0121264 .0249023 -.7726958 .2299917 9063941 .5454574 -.7193788 .2166068 -9029984 .0163932 .5660914 -.1941153 6013496 9083026 .8088988 -.4333925 -9006606 -9025782 .1801368 -.1411143 9004036 6016931 -.0149101 .2712709 -9002348 -9009754 9090493 .5951672 6001830 -9016413 .3521883 9000442
197 TABLE 76-01. OS
SC, SG 57 58 59 510 511 512 513 514 $15 SlG 517 518 519 520 521
$8 $9 Cl0 Sll Cl2 513 514 $15 SlG 517 518 cl9 520 521 522
5D
( 24s, 17p, 15d, 1% 24 < )
(continued)
Orbital
2P
3P
4P
5P
Energy
-400.96118
-90.54344
-17.98129
-2.17009
100540.92 33356.218 12219.063 4894.0602 2128.0661 980.39356 466.46053 225.13014 109.37904 53.284645 25.983741 12.674913 6.1834454 3.0166621 1.4717193 .71799869 .31940501
.0000823 .0004111 JO22272 a094515 .0335177 .0998588 .2372185 .3896766 .3193169 .0803610 MI23481 .0000541 -.0000667 -.0000415 .0000299 -.0000125 .0000040
-.0000414 -.0002046 -.0011251 -XI047690 -.0173713 -.0531819 -. 1351288 -.2369295 -. 1474797 .3681399 .6090678 .1768631 .0108422 -.0008730 .0009202 -a004979 .0001233
.0000202 .0005485 XI023208 JO85183 .0262110 XI677877 .1207847 a677034 -.2821121 -.4999754 .2054935 .7140221 .2960885 .0158126 a031947 -a004993
-.OOOOO77 -.0000373 -.0002086 -HI08744 -.0032410 -.0099066 -.0259174 -.0459008 -.0258710 .1185850 .2071386 -. 1248908 -.4479837 -. 1306340 .4976540 .5425871 .1802660
Orbit al
3d
4d
5d
4f
Energy
-75.50528
-11.57690
-0.53556
-3.05881
4894.0602 2128.0661 980.39356 466.46053 225.13014 109.37904 53.284645 25.983741 12.674913 6.1834454 3.0166621 1.4717193 .71799869 .31940501 .12562697
.0003026 .0012507 Xl066667 .0273931 .0967089 .2504933 .4156781 .3267134 .0809614 .0064270 -a004064 a005759 -a002932 .0001133 -.0000334
-.0001537 -.0006192 -a034047 -.0138943 -.0505661 -.1321663 -.2134896 -.0566706 .3634975 .5054834 .2385865 .0309554 .0030305 -.0004301 a001737
.0000441 .0001727 a009749 .0039211 .0144784 .0376093 a610596 .0078310 -. 1274645 -.1752974 -.OOO6090 .2780919 .4242 124 .3666506 .1263467
$11 fl2 (13 514 515
$16 517 518 519 520
.0009546 a039447 .0206586 .0732873 .1940957 .3257478 .3534625 .2508575 .1031123 .0262998
198
TABLE 77-01.
Ir
Nuclear charge No. of electrons
4F
( 2413,17p, 15d, lof; 24 5 ) Symmetry Number of Number of Open-shell
77 77
specie8 basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 15 2 7
F 10 1 0
Coupling coefficients
Kf
= -0.08571429
K$” = -0.01449396
Total energy
Potential energy
-16806.10404
$I c2 c3 c4 cs $0 c7 58 $g cl0 cl1 cl2 513
cl4 cl6 $16 cl7 $18 cl9 520 521 522 (23 $24
Kp
= -0.00283215
Kinetic energy
-33612.18980
16806.08570
Virial theorem -2.OOOOO109
Orbital
18
2s
3s
4s
58
6s
Energy
-2566.48360
-431.19197
-102.22152
-22.48888
-3.54440
-0.24514
31858427. 5146268.8 1259555.8 356484.38 107661.24 35252.992 12781.750 5117.9186 2224.8521 1024.7099 487.49087 235.47852 114.51747 55.845046 27.529036 13.322819 6.5040319 3.1989292 1.5755613 .75729351 .33924871 .13338963 .07128559 .03425 120
.0000106 -.OOOOO35 .0000729 -.0000242 JO03571 -.0001189 .0016196 -AI005394 .0067781 -AM22699 .0244140 -.0082770 .0726584 -.0255415 .1729574 -.0657285 .3085264 -.1389566 .3537637 -.2156912 .1844005 -.1500551 .0205506 .2887777 .0014831 .6450542 -.0010668 .2660706 .0007210 AI063818 -BOO5305 AI037949 BOO3802 -AI025557 -BOO2535 .0014807 BOO1573 -.0008880 -.0000863 BOO4877 .0000426 -.0002375 .0001456 -.0000261 .0000160 -.0000892 -.OOOOO4O .0000222
.OOOOO17-.OOOOOO8 .OOOOOO3 -.OOOOOO1 .0000115 -.OOOOO56 .OOOOO23-.OOOOOO6 .0000562 -.0000277 .0000115 -.OOOOO30 .0002552 -BOO1257 .0000521 -.0000136 AI010732 -BOO5298 .0002193 -.0000572 .0039278 -JO19358 .0008020 -.0002095 .0121607 -.0060177 JO24915 -.0006500 .0317766 -.0157114 AI065182 -.0017033 AI687135 -.0343902 .0142608 -.0037191 .1133130 -.0569061 .0237467 -.0062193 .0187150 -JO48551 .0849885 -.0449865 -.2081352 .1164100 -.0490696 .0127627 -.6888295 .0470839 A088894 -.1781787 -.2221570 .0186240 .1645304 -.0723740 .9403922 -AI425695 .5150375 -.1372631 .4658516 -.5551963 .3039032 -.0855083 .2296014 .0050384 .0263005 -.7782166 .0126401 .5573459 -.7549019 .2324287 -Al068392 .0269612 .5728370 -.2082785 Al034321 .0045335 .8248465 -.4233011 -.0017170 -.Ow6175 .1697163 -. 1580165 .3559110 .0010430 BOO3993 -Al082327 -.0006391 -BOO2165 HI53755 .4689217 .4043256 BOO1595 .0000504 -.0012443
199 TABLE 77-01. Ir
s5
a 57 58 s9
$10 (11 (12 (13 SlS $15
SIG 517 518 $19 520 $21
4F
( 248, 17p, 15d, 1% 24 5 )
(continued)
Orbit al
2P
3P
4P
Energy
-413.46807
-93.89486
-18.88248
-.0000385 -.0001994 -.0010921 -.0046503 -.0168933 -.0521653 -.1326015 -.2364546 -. 1529209 .3482139 .6120703 .1960977 a063073 .0024088 -.0009366 JO03146 -.OOOO9O6
.0000188 .0000973 .0005339 .0022764 .0083085 .0258555 a667073 .1213203 .0708173 -.2683346 -.5062245 .1776383 .7226920 .3OOOOO4 .0210799 a017393 -.0000706
107661.24 35252.992 12781.750 5117.9186 2224.8521 1024.7099 487.49087 235.47852 114.51747 55.845046 27.529036 13.322819 6.5040319 3.1989292 1.5755613 .75729351 .33924871
.oooO767 .0003986 .0021641 .0091780 .0326229 .0976341 .2331968 .3871649 .3243986 .0848333 JO25740 .0001750 -.0001417 .OOOOO28 .OOOOO59 -.OOOOO14 .OOoOO14
5P -2.33822 -.ooooo73 -.0000372 -.0008728 -JO32114 -.0099434 -.0259103 -.0469381 -.0274224 .1147079 .2142679 -.1152375 -.4600752 -. 1454395 .5093039 .5486758 .1729584
Orbital
3d
4d
5d
4f
Energy
-78.56939
-12.30841
a.57363
-3.52129
521
5117.9186 2224.8521 1024.7099 487.49087 235.47852 114.51747 55.845046 27.529036 13.322819 6.5040319 3.1989292 1.5755613 .75729351 .33924871
522
.13338963
.0002893 XI012256 a064193 .0268019 .0940448 .2475095 .4105959 .3303394 .0898489 .0039430 .0013451 -a004753 .0002386 -.0000995 .0000244
-.0001489 -SW6072 -.0033160 -.0136529 -a496293 -. 1312970 -.2139463 -II637667 .3581754 .5095377 .2387853 .0331709 XI024883 -.0000924 .0001212
.0000442 .0001756 .0009830 xl039929 .0147173 .0387206 a634196 .0104635 -.1317031 -. 1833065 -.0029851 .2936142 .43 14300 .3520536 .1197506
58 59 510 S-11 Cl2 (13 514 fl5 516 517 518 519 520
514
a009791 .0037692 .0210228 .0717219
(15
.1941077
Sll $12 513
!hG 517 518 519
520
.3328329 .3536751 .2459750 IN78782 .0232349
200 TABLE 78-01.
Pt
3F
( 248, 17p, 15d, 1% 24 5 ) Symmetry species Number of basis functions Number of closed shells Open-shell occupation
78 78
Nuclear charge No. of electrons
S 24 6 0
P 17 4 0
D 15 2 8
F 10 1 0
Coupling coefficients
KF
= -0.05OOOOOO
K,dd = -0.00663265
Total energy
Potential energy
-17330.94028
(1 c2 c3 c4 c5 cc c7 ca cg cl0 cl1 cl2 cl3 cl4 cl5 $16 cl7 518 cl9 520 521 522 (223 (24
JP
= 0.00229592
Kinetic energy
-34661.86410
17330.92380
Virial theorem -2.OOOOOO95
Orbital
1s
2s
3s
4s
5s
6s
Energy
-2636.26937
-444.17424
-105.79454
-23.49812
-3.75631
-0.25102
33750040. 5490891.5 1324874.8 372353.38 112314.12 36752.499 13312.029 5326.8344 2315.6545 1066.8839 507.95451 245.61800 119.58768 58.388911 28.805170 13.963734 6.8268952 3.3625873 1.6570511 .79778073 .36108140 .14371210 .07417393 .03482341
.0000101 .0000698 .00034Q6 .0015879 BO664-49 .0239736 .0715240 .1706Q67 .3059174 .3544431 .1887113 .0221808 .0014310 -.0010186 BOO6937 -.0005 156 BOO3707 -BOO2474 .0001539 -.0000851 .0000421 -.0000242 .0000140 -.OOOOO35
-.0000034 -.0000232 -.0001165 -.0005292 -.0022266 -.0081308 -.0251401 -.0647QQl -.I373394 -.2147378 -.1544458 .2761411 6452698 .2772954 .0073661 .0041419 -HI28266 .0016691 -.0010095 .00055Q6 -BOO2735 .0001576 -.OOOOQ13 .0000230
.OOOOO16-.OOOOOO8 .OOOOOO3 -.OOOOOO1 .0000110 -.OOOOO54 .OOOOO23-.OOOOOO6 .0000551 -.0000273 .0000114 -.OOOOO30 BOO2507 -.0001240 .0000520 -.0000135 .0010543 -BOO5224 XI002188 -.0000568 AI038639 -.0019112 .0008013 -.0002082 .OllQ866 -.0059529 AI024942 -BOO6475 .0313642 -.0155626 AI065343 -.0016QQO .0679841 -.0341460 .0143286 -.0037181 .1128330 -.0568586 .0240148 -.0062580 .0875375 -AM64555 .0195561 -.00504QQ -.I983978 .1113789 -XI474847 .0122870 -.6841234 .4068702 -.17Q4812 .0471972 -.24Q4864 .1844236 -.0823088 .0211569 .9310169 -.02Q4770 .51453Q6 -.1365372 .4854005 -.5959QO3 .3323786 -.0929981 .0061527 .0210100 -.7866765 .2315291 .0135643 .5761136 -.7833757 .24OQ869 -SKI74877 .0270868 .5904381 -.2175981 .0038215 .0055341 .8215126 -.4170257 -.0019178 -.0010664 .1686921 -.1558086 .OOlOQ65 .0006493 -XI064492 .3356630 -BOO6359 -.0003505 AI042683 .5044046 .0001601 .0000853 -.OOOQQQ6 .3874798
201 TABLE 78-01. Pt
s5 26
57 58 59
510 511 $12 513 514 515
(8 $9 $10 511 $12 513 $14 $15
520 521 522
3F
(continued)
( 24s, 17p, 15d, 1Of; 24 5 )
Orbital
2P
3P
4P
5P
Energy
-426.17411
-97.31220
-19.80303
-2.50784
-.0000375 -.0001948 -.0010691 -.0045565 -.0165690 -.0512318 -. 1306972 -.2352375 -. 1592936 .3361333 .6159573 .2045863 JO68296 .0026105 -.0010721 MI03688 -.OOOlOBO
.0000184 .0000955 JO05248 JO22408 .0081826 .0255080 .0660135 .1212674 .0748963 -.2607429 -.5130372 .1599486 .7275173 .3072464 .0213768 .0019294 -.0000880
-.OOOOO72 -.0000371 -.0002058 -XI008722 -.0032110 -JO99586 -.0260327 -.0476372 -.0294931 .1133658 .2209394 -.1083512 -.4731557 -. 1519805 .5229219 .5427891 .1700893
112314.12 36752.499 13312.029 5326.8344 2315.6545 1066.8839 507.95451 245.61800 119.58768 58.388911 28.805170 13.963734 6.8268952 3.3625873 1.6570511 .79778073 36108140
.0000746 .0003887 .0021143 JO89787 .0319443 XI957849 .2296454 .3848014 .3285525 .0889674 .0027824 XI002760 -SKI02134 .0000479 -.0000186 .OOOOO97 -.OOOOO14
Orbital
3d
4d
5d
4f
Energy
-81.69809
-13.05818
-0.61565
-4.00155
5326.8344 2315.6545 1066.8839 507.95451 245.61800 119.58768 58.388911 28.805170 13.963734 6.8268952 3.3625873 1.6570511 .79778073 .36108140 .14371210
.0002823 .0011958 .0062672 .0261812 .092 1495 .2439169 .4089480 .3343899 .0929470 .0042550 JO13462 -JO04892 .0002420 -.0001052
-.0001462 -.0005971 -.0032587 -.0134356 -.0489543 -. 1303930 -.2150307 -.0698316 .3541142 .5136697 .2401103 .0325746 XI025644 -.0000214 .0001569
.0000448 .0001782 .0009973 JO40550 .0149874 .0396960 .0658323 .0126316 -.1352990 -.1921851 -.0003224 .3086745 .4310803 .3391514 .1148414
.oooo249
$11 512 513 Cl4 $15 $16 517 (18 519 (20
.0009738 JO37547 .0209550 .0719498 *1954061 .3358746 .3563140 .2420668 xl913920 .0199433
202 TABLE 78-02.
Pt
Nuclear charge No. of electrons
3D
( 24s, 17p, 15d, 1% 24 $ ) Symmetry Number of Number of Open-shell
78 78
species basis functions closed shells occupation
S 24 5 1
P 17 4 0
D 15 2 9
F 10 1 0
Coupling coefficients K;,” &hi
= -l.oooooooO = -0.02222222 K”” = -0.02222222 2
Kp
Total energy
= 0.00070547
Potential energy
-17331.05922
1s
2s
Energy
-2636.11099
-444.01270
= 0.00070547
Kinetic energy
-34662.09620
Orbital cl 27486720. g.2 4726695.3 c3 1199185.5 c4 343252.16 c5 103956.06
K$f
17331.03700
3s
4s
- -105.63340 -23.33622
.0000129 -.OOOOO43 .0000809 -SW00269 .0003864 -.0001287 XI017438 -.0005812 .0073166 -.0024527 .0265352 -.0090152 .0790756 -.0279229 .1866411 -.0717276 .3236622 -.1493100 .3474595 -.2211790 .1599298 -. 1220894 .3557905 .0131648 .6342539 .0016484 .2109981 -.0012031 II007888 XI032775 .0018200 -.0005593 .0003977 -.0011065 -.0002664 .0005052 .0001671 -.0002712 -.0000938 .0001499 .0000464 -.0000699 .0000459 -.oooo309 .OCUlO199 -.OOoO295 -.OOOOO36 .OOoOO54
Virial theorem -2.OOOOO128
5s
6s
-3.60507
-0.22273
-.OOOOOO1 .OOOOO20-.OOOOOlO .OOOOOO4 .0000127 -.OOOOO63 .OOOOO26-.OOOOOO6 .oooo609 -.0000301 .0000126 -.OOOo30 .0002755 -.0001362 .0000568 -.0000134 .0011613 -.0005751 JO02395 -.0000566 .0042860 -.0021209 .0008847 -JO02094 JO27536 -.0006508 .0133197 -JO66116 .0347960 -.0172871 JO72247 -.0017106 .0155335 -XI036698 .0741991 -.0372586 Xi250420 -JO59444 .1174629 -.0594464 .0152934 -XI035810 .0694789 -.0369509 -.2656116 .0148670 .1490582 -.0630456 -.7149091 .0461352 .4346497 -.1924627 -.0676518 .0034136 .0475877 -.0167823 .5679360 -. 1372567 .9756213 -.1366495 .1951478 -.0511085 .3648202 -.3379968 .2450174 .0052041 .0943549 -9055616 .1669743 .0053152 .4365X29 -.6070348 -JO23641 .0148072 .7285462 -.2457365 XI009473 .0026443 .7124597 -.3415760 -XI004559 .0002956 .1319529 -.1015921 .2143363 .0002810 -.0002583 -X046914 -.0001797 .0001956 .0037154 .4888274 .4776769 .00003 19 -.0000493 -.0008737
203 TABLE 78-02.
56 SC $7 $8
srt 510 511 512 513 514 515 ZIG 517 518 (19 520 $21
Pt
2P
3P
4P
5P
-426.01324
-97.15159
-19.64239
-2.37138
-.0000430 -BOO2254 -JO12421 -.0053211 -.0192848 -.0588512 -. 1456947 -.2440487 -.1145384 .4174154 .5822353 .1506006 a049243 .0006037 -.0000216 -.0000943 .0000159
.0000211 .0001103 .0006110 .0026130 AI095469 .0292943 .0739117 .1256851 a480644 -.3260029 -.4752343 .2927103 .7146719 .2329317 .0128166 .0010846 .0001282
103956.06 33904.307 12226.429 4872.3277 2109.9995 970.04513 460.89940 222.53187 108.21970 52.784406 26.060447 12.601296 6.1507012 3.0204506 1.4882395 .71721143 .33015235
(12 513 514 (15 SlG Cl7 cl8 (19 520
-.OOOOO82 -.0000425 -.0002379 -.0010096 -.0037203 -.0113550 -.0289611 -AI489876 -.0184802 .1409085 .2010575 -. 1770204 -.4764734 -a445131 .5682944 .4818781 .1433025
3d
4d
5d
4f
Energy
-81.53786
-12.89891
-0.47481
-3.84187
mO3437 .0014703 MI76367 .0314987 .1076200 .2713744 .4192547 .2996337 XI696344 XI023433 BOO9742 -.cm3403 .0001564 -.0000716 .0000127
-.0001781 -BOO7344 -.003Q761 -.0161869 -.0573909 -. 1450430 -.2165672 -.0183708 .4oa4066 .4940298 .1941163 .0213084 AI021737 .0001034 .0002020
.0000525 .0002130 .0011713 .0047325 .0169527 XI427211
.12344985
(11
.0000855 BOO4492 AI024573 .0104647 .0370931 .1093127 .2536617 .3964025 .2982649 AI643704 .0018257 -BOO3362 .0002009 -.0002030 BOO1246 -.0000537 .0000155
Orbital
522
510
(continued)
Energy
(21
59
( 24s, 17p, 15d, lof;- 24 c )
Orbital
4872.3277 2109.9995 970.04513 460.89940 222.53187 108.21970 52.784406 26.060447 12.601296 6.1507012 3.0204506 1.4882395 .71721143 .33015235
$8
3D
(11 $12 513 514
-.0050542 -. 1495875 -. 1746626 a435595 .3300662 .3943820 .3314531 .1318648
Cl5 $16 517 518 $19 $20
.0012355 .OCM7498 .0255934 .0843248 .2170031 .3499811 3481808 .2184922 .0743334 .0155623
204 TABLE W-01.
Au
Nuclear charge No. of electrons
2D
( 248, 17p, 15d, 1% 24 $ ) Symmetry Number of Number of Open-shell
79 79
species basis functions closed shells occupation
s 24 6 0
P 17 4 0
D 15 2 9
F 10 1 0
Coupling coefficients
Kp
= -0.02222222
Kti
Total energy
Potential energy
$7
58
(I() cl1 cl2 cl3 cl4 (15
<1e g17 cl8 cl0 520 521 522 (23 $24
Kp
= 0.00070547
Kinetic energy
Virial theorem
17865.22200
-1.99999890
-35730.42430
-17865.20228
Cl c2 Q c4 cS $6
= 0.00070547
Orbital
1s
28
3s
4s
5s
68
Energy
-2707.00132
-457.35542
-109.43321
-24.52671
-3.96918
-6.25634
34912505. 5645256.4 1368776.2 386416.93 116687.79 38199.464 13834.358 5532.9000 2404.4470 1107.9360 527.89260 255.51640 124.54940 60.884838 30.061029 14.596070 7.1463405 3.5385271 1.7584826 .83954045 .36717242 .15035054 -07508367 .03461266
9000101 9000696 9003449 .0015624 .0065384 .0235940 .0705138 .1687792 .3037838 .3549498 .1923231 .0236390 9013806 -9009703 9006654 -9004994 .0003606 -9002390 6001460 -9000793 6000389 -9000220 .0000122 -9000031
-.OOOOO34 -.OOOO232 -9001149 -9005210 -.0021921 -6080054 -.0247846 -9640165 -. 1360241 -.2139324 -. 1580058 .2653588 6450901 .2870453 9083506 9044188 -9030504 .0018133 -.0010808 6005896 -BOO2864 9001618 -6000897 9900229
.OOOOO16-.OOOOOO8 .OOOOOO3 -.OoOOOOl 9000110 -.OOOOO55 6000023 -.OOOOOO6 9000545 -9000271 9000115 -9090030 9002472 -9001227 9000520 -9000134 .0010395 -BOO5169 6002189 -9000564 9038095 -9018910 9008016 -.0002069 .0118336 -9058981 9024985 -.ooo6441 .0310218 -.0154469 9065574 -9016934 9674064 -.0339765 .0144148 -.0037146 .1124514 -.0568585 .0242808 -9062849 .0896283 -.0477057 .0203078 -XI052070 -. 1902253 .1072204 -9462053 .0118655 -.6798253 .4051857 -. 1807463 .0472266 -.2726221 .2014834 -6911468 .0232966 .9220906 -.0185369 .5148315 -.1356873 .5024047 -.6304884 .3571869 -9994172 9073485 .0141806 -.7929331 .2327717 .0142171 .5917491 -.8079528 .2467801 -9078081 .0302973 .6040375 -.2232583 .0039323 6051378 .8263194 -.4171313 -.0019640 -9008735 .1616163 -. 1475859 .3366752 9011023 9005466 -6073366 9043340 .5321542 -9006120 -9002806 9000693 -9010245 .3569722 9001567
205 TABLE 79-01. Au
2D
( 24s, 17p, 15d, 1% 24 5 )
(continued)
Orbital
2P
3P
4P
5P
Energy
-439.07836
-100.79447
-20.74227
-2.67902
.0000181 .0000941 .0005171 .0022125 .0080865 .0252466 .0654787 .1213004 .0783150 -.2543446 -.5191263 .1453601 .7305862 .3128796 .0231471 .0015970 .0000226
-.OOOOO72 -.m370 -JO02057 -HI08729 -.0032181 -a099914 -.0261871 -.0483059 -.0313364 .1123940 .2269719 -. 1023472 -.4858058 -.1555585 .5325355 .5467122 .1599093
SG SG
116687.79 38199.464 57 13834.358 ss 5532.9000 SQ 2404.4470 510 1107.9360 (11 527.89260 512 255.51640 513 124.54940 514 60.884838 515 30.061029 516 14.596070 $17 7.1463405 ‘i-18 3.5385271 519 1.7584826 s20 .83954045 521 .36717242
.OoOo730 .0003803 .0020713 .0088104 .0313915 IN42623 .2266538 .3826689 .3319523 .0925889 .0029871 XI003628 -.0002765 .0000874 -.0000393 .0000190 -.OOOOO37
-.0000368 -.0001909 -.0010493 -JO44781 -.0163088 -.0504762 -.1291272 -.2341817 -.1645713 .3257660 .6189413 .2119907 .0073299 .0027631 -.0011613 JO03948 -.0001157
Orbital
3d
4d
5d
4f
Energy
-84.89037
-13.82563
-0.66041
-4.49901
821
5532.9000 2404.4470 1107.9360 527.89260 255.51640 124.54940 60.884838 30.061029 14.596070 7.1463405 3.5385271 1.7584826 .83954045 .36717242
$22
.15035054
.0002764 XI011723 a061464 .0256801 a905993 .2409162 .40?4842 .3376800 Xl955799 .0045236 .0013383 -.0004889 a002299 -.0001057 .0000242
-.0001440 -a005903 -a032149 -.0132771 -.0484357 -. 1297754 -.2X0324 -.0750190 .3513700 .5163584 .2403350 .0333010 II022256 .0003149 .0001456
.0000455 .0001810 .0010142 .0041217 .0152765 a406597 XI681710 .0144896 -.1387913 -.2009673 a036695 .3207528 .4401310 .3268284 .1020327
(8 SQ
Cl0 211 512 513 $14 516
$16 217 518 SlQ S-20
511 512 Cl3 s-14 515 SlG 517 518 (19 $20
.0009710 a037597 .0209323 .0723584 .1967820 .3391841 .3576290 .2374286 .0867326 .0169099
206 TABLE 79-02.
Au
2S
Nuclear charge No. of electrons
( 24s, 17p, 15d, 1% 24 < ) Symmetry Number of Number of Open-shell
79 79
species basis functions closed shells occupation
S 24 5 1
P 17 4 0
D 15 3 0
F 10 1 0
Coupling coefficients
K”” = -l.oooooooO 0
Total energy
Potential energy
-17865.38979
Kinetic energy
Vi&d theorem
17865.36890
-2.00900117
-35730.75870
Orbit al
1s
2s
3s
4s
58
6s
Energy
-2706.83164
-457.18228
-109.26053
-24.35328
-3.80838
-0.22053
{I 31541726. c2 5161355.4 c3 1272066.0 c4 361419.43 qE, 109395.67 cc 35688.980
.0000114 9000769 .0003751 9016912 II070888 .0257186 .0768279 .1821878 .3190518 .3499689 .1677151 .0152979 .0016061 -.0011802 9007854 -9005614 9004041 -6002804 9001716 -9000840 9000388 -9000220 6000120 -6000029
-9000038 6000018 -6000256 .0000121 -6001250 6000592 -.0005640 6002677 -6023776 6011273 -6087386 6041599 -.0271088 .0129481 -6698120 .0338947 -.1461597 .0726646 -.2199203 .1166412 -.1317312 .0750911 .3347259 -.2478776 .6392301 -.7106611 .2279788 -.1177223 9677857 9038082 .3971789 6025153 -9016105 6054470 6008732 9073195 -6036054 -6004911 9002390 .0014121 -9001066 -.0006558 .OOOO6O2 9003587 -9000327 -6001939 9000078 6000463
-.OOO9OO9 .0006004 -.OOOOOO1 -.OoOOO60 .OOOOO25-.OOOOOO6 -.OoOO294 6000124 -9000028 -6001328 9000560 -9000128 -6005604 6002359 -6000539 -6020655 9008708 -9001991 -6064514 6027162 -6006205 -.0168924 .0071335 -6016324 -.0366278 .0154405 -9035257 .0251674 -6057737 -.0591626 -.0401160 .0168627 -9038213 .1397500 -.0598216 .0136309 .4312363 -.1925977 .0446184 .0872362 -.0362181 6078211 -.1199339 .5662328 -. 1322862 -.4071453 .2350200 -.0590222 .2364491 6918815 -9030406 .4601699 -6640297 .1767857 .0189691 .6963061 -.2263235 .7697424 -.3396054 6028841 9004122 .1389185 -.1179015 .2307577 -9002567 -XI95262 JO01677 .0055964 .5742519 -6009469 -6010708 .3808690
207
TABLE 79-02. Au
59 $10 511 512 213 514 215
$16 217 $18 $19 520 521 522
( 248, 17p, 15d, 1% 24 < )
(continued)
Orbit al
2P
3P
4P
5P
Energy
-438.90593
-100.62235
-20.57019
-2.53391
SC, 109395.67 SC 35688.980 57 12870.461 (8 5128.4572 s9 2221.5262 510 1021.5196 (11 485.59180 512 234.59529 513 114.16238 514 55.721817 (15 27.581367 SlG 13.377377 517 6.5038474 (18 3.2126511 519 1.6447988 520 .78179367 521 .33673089
58
2s
.0000818 .0004300 .0023541 .0100388 .0356575 .1056399 .2473422 .3938452 .3065330 .0702713 XI019582 -BOO1844 .0001037 -.0001506 .0000956 -.0000360 .0000101
-.0000412 -.0002161 -.0011918 -.0051127 -.0185553 -.0569002 -.1419711 -.2427439 -.1269312 .3972631 .5912556 .1647326 Xl050834 .0011739 -.0003601 .0000334 -.0000206
.0001064 .0005880 .0025245 a092139 .0284702 .0722147 .1257796 .0553922 -.3108666 -.4904698 .2634059 .7269130 .2405142 .0165620 BOO8058 .0002951
-.ooooo80 -.0000416 -JO02319 -a036374 -.0111955 -.0286636 -XI497693 -.0215966 .1361103 .2120310 -. 1860580 -.4888329 -.0704018 .5466085 .5291502 .1379963
Orbital
3d
4d
5d
4f
Energy
-84.71866
-13.65508
-0.52068
-4.32796
5128.4572 2221.5262 1021.5196 485.59180 234.59529 114.16238 55.721817 27.581367 13.377377 6.5038474 3.2126511 1.6447988 .78179367 .33673089 .13315983
BOO3262 .0014009 JO72718 .0301737 .1037329 .2652288 .4170774 .3071414 .0753650 JO24846 .0011941 -.0004682 .0002093 -.0000793 .0000224
-.0001697 -BOO7075 -.0038040 -.0156420 -.0556219 -.1430439 -.2177377 -.0317578 .4009364 .5039169 .1944896 .0238970 .0017148 -.0000380 .0000226
.0000514 .0002111 .0011513 .0047018
$11 512
.0433273 .0658348 -BOO7730 -. 1523857 -.1840425 .0391308 .3176336 .4352395 .3229450 .1112365
S-13 S-14 Cl5 SlG 517 (18 $19
s20
.0011923 .0046140 .0249748 .0832170 .2147587 .3524066 .3536244 .2104155 .0721476 .0161891
208 TABLE 80-01.
Hg
Nuclear charge No. of electrons
‘S
Potential energy
-18408.98141
cl0 cl1 (12 513
cl4 (15
clG cl7
cl8 (19
c20 521 522 (23 $24
Symmetry Number of Number of Open-shell
80 80
Total energy
cl c2 c3 c4 cc gc, g7 5s
( 24s, 17p, 15d, lof; 24 5 )
-36817.94440
Orbital
IS
Energy
-2778.67908
33723176. 5516822.4 1355483.5 383787.47 115889.46 37855.841 13685.687 5472.5852 2377.9943 1094.6624 520.42181 251.24947 122.12994 59.531589 29.506942 14.412245 6.9610937 3.4002906 1.6986682 .80853674 .36385964 .14602676 96935530 .03689019
9000108 9000732 9003584 9016247 .0068108 .0246473 .0735x@ .1747180 .3106038 .3534234 .1810081 .0192378 .0015167 -9011182 .0007617 -9005455 .0003816 -9002590 9001618 -9000869 6000429 -9000236 .0000142 -9900047
2s -470.73497
-9000036 -.0000244 -9001195 -9005421 -9022855 -JO83738 -.0259091 -9666286 -. 1406417 -.2172470 -. 1466960 .3012656 6459370 .2546582 6048479 9035799 -9023059 .0013331 -6007939 9004258 -9002069 .0001136 -9000685 .0000224
species basis functions closed shells occupation
S 24 6 0
P 17 4 0
D 15 3 0
F 10 1 0
Kinetic energy
Virial theorem
18408.96300
-2.00900100
38
4s
58
6s
-113.13649
-25.57314
-4.18171
-0.26089
.OOOOO17-.OOOoOO9 .OOOOOO4 -.OOOOOO1 9000116 -.OOOOO58 9000025 -.OOOOoO6 9000567 -9000283 .0000121 -.OOOOO31 9002576 -.0001283 9000549 -9000140 9002316 -9000591 9010852 -9005414 9039915 -.0019888 9008519 -9002178 .0123891 -9061956 JO26499 -9006768 .0323693 -.0161848 9069452 -6017766 9698850 -.0353473 .0151343 -9038642 .1148949 -.0584173 .0252526 -9064739 .0835036 -9446338 .0190675 -9048442 -.2197683 .1242077 -.0538793 .0137340 -.7024230 .4248807 -. 1927016 .0498803 -. 1892128 .1410988 -a620579 .0155582 .5544768 -.1451792 .9505564 -.0838731 .3001596 -.0833182 4425628 -.5078241 2655244 .0103330 .0810031 -9065013 .2192842 9076888 .5091613 -.7195419 .0101088 .7507071 -.2831180 -9041341 9018932 .0080120 .7490124 -.3878924 -9009486 -.0022171 .1208347 -. 1203078 .4275422 9005115 .0011921 -.0056702 .0035501 4466268 -.0003077 -.0006880 .3486135 9001004 9002214 -9010974
209 TABLE 80-01. Hg
s5 SG 57 58 SQ $10 511 512 513 $14 s-15 SlG 517 $18 $19 520 521
$8 SQ 510 $11 S-12 513 514 515 516 517 518 $19 520 521 522
‘S
( 24s, 17p, 15d, 1% 24 5 )
(continued)
Orbit al
2P
3P
4P
Energy
-452.18033
-104.34071
-21.69868
115889.46 37855.841 13685.687 5472.5852 2377.9943 1094.6624 520.42181 25 1.24947 122.12994 59.531589 29.506942 14.412245 6.9610937 3.4002906 1.6986682 .80853674 .36385964
.0000774 .0004051 .0022078 XI093681 .0332987 .0995916 .2371564 .3899367 .3197783 .0798256 .0022145 .0000673 -.0000645 -.0000418 .0000355 -.0000129 .OOOOO46
-.0000390 -.0002040 -.0011195 -.0047770 -.0173363 -.0536005 -.1358086 -.2402382 -.1455135 .3674810 &I27349 .1851520 .0070333 .0012266 -.0004616 .0000889 -.0000355
Orbital
3a
Energy
-88.14537
-14.60942
.0002995 XI012835 .0066698 .0280040 .0976389 .2558639 .4143824 .3182690 .0838762 .0035111 .0010936 -.0004386 .0002148 -.0000874 .0000241
-JO01559 -JO06572 -JO34955 -.0146537 -.0525244 -.1392974 -.2185531 -.0519440 .3846672 .5207106 .2034088 .0234163 .0012118 .005Q381 -.0000065
5472.5852 2377.9943 1094.6624 520.42181 251.24947 122.12994 59.531589 29.506942 14.412245 6.9610937 3.4002906 1.6986682 .80853674 .36385964 .14602676
4d
.0000193 .0001010 .0005538 JO23720 .0086312 .0269550 XI692131 .1252148 .0664842 -.2879159 -.5089038 .2160738 .7441806 .2606124 .0148276 .0014521 .0000542
5P -2.85058 -.OOOOO78 -.0000403 -JO02229 -JO09482 -SKI34767 -.0108099 -.0280258 -.0505438 -.0266868 .1288653 .2254132 -.1434211 -.5127139 -.0822077 .5850904 .5062469 .1240752
5a
4f
-0.71394
-5.01222
.0000500 JO02074 .0011205 .OO46623 .0168822 .O446809 .0700767 XI063271 -.1561188 -. 2040408 II437387 .3566481 .4367079 .2917948 .0800125
511 $12 513 514 515 $lG s-17 518 519 520
.0010919 .0043595 .0235843 .0809659 .2087415 .3517263 .3638754 .2126773 .0682986 .0121622