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Subject index to volume 90
SUBJECT
METHODS
INDEX TO VOLUME 90 -
-
Theoretical Many body and quasiparticle approaches Second-order polarization propagator calculations of indirect nuclear spin-spin coupling tensors in the water molecule, J. Geertsen and J. Oddershede Photoionisation cross section calculations for Hz0 and NH, by one-center expansion and Stieltjes technique, I_ Cacelli, R Moccia and V. Carravetta
90 (i984)
301
90 (1984)
313
Coupling schemes and perturbatiue treatments Electron donor-acceptor orbital correlations. III. Syn and anti correlation schemes for cofacial complexes of 1,2,4,5bemenetetracarbonitrile with some aromatic hydrocarbons, B. Stevens
90 (1984)
1
Statistical mechwlics of stationaQ1 states ESR spectra of trimeric heteronuclear clusters_ I. Theory, B.S. Tsukerblat, B.Ya. Kuyavskaya, V.E. Fainzilberg and M-1. Belinskii
Non-eqrrihbrium thermod]vzamic wzd hydrodynamic
90 (1984)
361
90 (1984)
21
90 (1984)
37
90 (1984)
47
90 (1984)
55
90 (1984)
63
90 (1984)
-73
90 (1984)
215
90 (1984)
225
90 (1984)
231
theories
A simple dipole isomerization model for non-equilibrmm solvation dynamics in reactions in polar solvents, G. van der Zwan and J.T. Hynes
Ab initio schemes for stationary properties Theoretical study on the hydrogen bonding and soivation of ammonium and pyridinium ions, S. Ikuta and M. Imamura Rydberg transitions in the ammonium radical: scattered-wave local-spin-density calculations, J. Kaspar and V-H. Smith Jr. An MC SCF study of the reaction C&H; + C,Hl + Hz, J. Almlof, G. Hvistendahl and E. Uggerud Bending in low-lying states of N20+: a qualitative and ab initio molecular orbital study, AR. Gregory The calculation of one-electron properties using the pseudopotential Hartree-Fock-Slater LCAO method, W. Ravenek and F.M.M. Geurts On the calculation of dipole moment and polarizabrlity derivatives by the analytical energy gradient method: application to the formaldehyde molecule, G.B. Bacskay, S. Saeb$ and P-R- Taylor CAS SCF and contracted CI calculations on the HO, radical, K.B. Mathisen and P.E.M. Siegbahn _ An ab initio study of the satellite structure in the heteroatom core io_nization of furan, pyrrole and thiophene, G. de Alti, P. Decleva and A. Lisini . 423
4?4
Subject index
_4b initio CI study of the reaction between NH, and NO, H. Abou-rachid, C. Pouchan and M. ChaiUet A combination of pseudopotentiaIs and density functionals: results for Cu, ) Cui, Ag,, , and Agz clusters ()I < 4), J. Flad, G. Igel-Mann, H. Preuss and H. Stoll Valence-bond calculations with pohuized atomic orbitals, G. Chambaud, M. GCrard-Ai-n, E. Kassab, B. L&y and P. Pemot IR-induced photorotamerization of propanal and 3-chIoropropanaI in low-temperature matrices_ Ab initio optimization of conformer geometries, and calculation of torsional barrier heights, V.P. Gupta, T. Lotta, J. Mm-to, M. R%inen and A. AspiaIa
90 (1984)
243
90 (1984)
257
90 (1984)
271
90 (1984)
291
90 (1984)
73
90 (1984)
83
90 (1984)
87
90 (1984)
271
90 (1984)
399
90 (1984) 90 (1984)
87 99
Computational and simularion methods The calculation
of one-electron properties using the pseudopotential Hartree-Fock-Slater LCAO method, W_ Ravenek and F.M.M. Geurts Franck-Condon factors and related matrix elements for the rotating IMorse oscillator, I-R_ Elsum corrugated surface scattering: comparison Quasiclassical trajectory study of H2/LiF(00i) with other theoretical rest&s, S. Saini, D-A. Dows and H.S. Taylor Valence-bond calculations with polarized atomic orbit&, G. Chambaud, M. Gerard-Ain, E. Kassab, B. L&y and P. Pernot Simulated T f S spectra of benzaldehydes as a function of the energy gap between the %r* and 3nrr* levels, M_ Koyanagi and K. Nakashima
MooCecuiardynamics and scatteritrg theov Quasiclassical
trajectory
study of H,/LiF(OOl) corrugated surface scattering: comparison results, S. Saini, D-A_ Dows and H.S. Tayior The effect of vibrational relaxation on mfrared multiphoton excitation, S. Rashev Analysis of the 2M approximation in the stochastic treatment of some V-V and V-T collision probIems, ST. Dembiiiski and A.J. Makowski The B ‘x interaction potential for Na-Ne determined from II-c interference structures in differential scattering cross sections, F. van den Berg and R. Morgenstern Theoretical study of the reaction C(3P) f N,O(X lx+). II. Dynamical trajectory studies on a three-atom model, R Bouachir, M-T. Rayez, B. Duguay and J.C. Rayez Reaction hamiltonian and the adiabatic approach to the dynamics of chemical reaction, V.Z. Kresin and W.A. Lester Jr_ Monte Carlo simulation of RRKM unimolecular decomposition in molecular beam experiments. III. Application to angular distributions and branching fractions for the system K r CsF, K. Rynefors, P.A. Elofson and L. Hohnlid
with other theoretical
90 (1984) 109 90 (1984) 125 90 (1984)
325
90 (1984)
335
90 (1984)
347
90 (1984)
137
90 (1984)
361
EkperimentaI
Ilfagnetic resonarlces Spin-lattice reIaxation in the tripiet state of acridine in fluorene, F. Fujara and W_ Vollmann ESR spectra of trimeric heteronuclear clusters. I. Theory, B.S. Tsukerblat, B.Ya. Kuyavskaya, V-E. Fainzilberg and M.I. Belinskii ESR spectra of trimeric heteronuclear clusters. II. Paramagnetic resonance of heteronuclear chromium and-iron carboxylates. B.S. Tsukerblat, B.Ya. Kuyavskaya, V.E. Fainzilberg and M-1. Belinskii
90 (1984) 373
425
‘Subjeit ikiex
.
_-_
-
,
f -_
_- -
-. injhred spectroscopy _ IR-induced photorotamerization of propanaland 3-chlor6prtipanai in low-temperature matrices; Ah initio optimization of conformer geometries, and‘calsulation of torsional ”barrier heights, VP_ Gupta, T_ Lotta, J. Mm-to, M. E.&en-ar$ A. Aspiala -
-.:
Ks1316 and UV spectroscopy High Rydberg states of jet-cooled toluene observed by ultraviolet ttio-photon ab_sorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L. Whetten, K--J_ Fu and E-R Grant Photophysicspf cis- and trans-1(1-indanylidene)indane. Spectroscopic evidence for aggregation of the trans isomer, J. Vogel, S. Schneider, F. Dorr, P. Lemmen and D. Lenoir Simulated T + S spectra of benzaldehydes as a function of the energy gap between the %m* and 3nn* levels, M. Koyanagi and K. Nakashima
90 (1984) 291
90 (1984) 155 90 (1984) 387 90 (1984) 399
-Fluorescence spectroscopy Photophysics of cis- and trans-l-(1-indanylidene)indane. Spectroscopic evidence for aggregation of the trans isomer, J. Vogel, S. Schneider, F. Dbrr, P. Lemmen and D. Lenoir
90 (1984)
Photoelectron and Auger spectroscopy Angle-resolved photoelectron spectroscopy of formaldehyde J-W. Taylor, F.A. Grimm and T.k Carlson
90 (1984) 147
387
and methanol, P.R. Keller,
X-ray spectroscopy Transport properties of non-dilute solutions of strong electrolytes_ I. Electric conductivity, T. Ohtsuki
90 (1984)
11
Laser methods High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L. Whetten, K.-J. Fu and E.R. Grant Time-resolved kinetic studies of electronically excited CH radicals. Il. Quenching efficiencies for CH(A 2A), C-J. Nokes and RJ. Donovan Laser-induced fluorescence of N2(X lZp’> and electron-impact excited Nl(X “2:) in a pulsed supersonic beam: rotational distributions, H. Helvajian, B.M. DeKoven and A.P. Baronavski The reaction of (S02)2 and (C02)2 with Ba, J. Nieman and R. Naaman
90 (1984)
175
90 (1984)
407
Non-linear 0p:ical spectroscopy High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L Whetten, K.-J. Fu and E-R Grant
90 (1984)
15.5
Synchrotron spectroscopies Angle-resolved photoelectron spectroscopy of formaldehyde J.W. Taylor, F.A. Grimm and T.A. Carlson
90 (1984)
147
90 (1984) 167
and methanol, P-R Keller,
Optical pumping The optical pumping of a metastable level of a fast neon beam, J.P.C. Kroon, H.C.W. Beijerinck, B-J_ Verhaar and N.F. Verster
90 (1984) 15.5
90 (1984) 195
426
Subjectindex
Atomic and moleadar beam techniques The B *E interaction potential for Na-Ne determined from H---Z interference structures in differential scattering cross sections, F. van den Berg and R. Morgenstern High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, RL. Whetten, K-J. Fu and E.R Grant Laser-induced fluorescence of N?(X ‘2:) and eIectron-impact excited Nz(X “xi) in a pulsed supersonic beam: rotaGo& distrrbutions, H. Helvajian, B-M. DeKoven and A-P. Baronavski Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl, and Br2 at collision energies Ec_,_ < 45 eV, H.-J. Meyer, Th. SchuIze and U. Ross Monte Carlo simulation of RRKM unimolecular decomposition in moiecular beam experiments_ III. Application to angular distrrbutions and branching fractions for the system K + CsF, K. Rynefors, P.A. Elofson and L. HohnIid The reaction of (SO& and (CO __ , ) , with Ba, J. Nieman and R. Naaman
90 (1984)
125
90 (1984)
155
90 (1984)
175
90 (1984)
185
90 (1984) 90 (1984)
347 407
Time-resolved experiments Spin--lattice relaxation in the triplet state of acridine in fluorene, F. Fujara and W. VoIImann Time-resofved kinetic studies of electronically exerted CH radicals. II. Quenching efficiencies for CH(A ?A), C.J. Nokes and R.J. Donovan
90 (1984)
137
90 (1984)
167
hfeasurement of macroscopic variables The temperature dependence of the Cotton-Mouton CS, in the gaseous state, H. KIing and W. Huttner
90 (1984)
207
90 (1984)
99
90 (1984)
109
90 (1984)
147
90 (1984)
207
90 (1984)
313
90 (1984) 90 (1984)
175 407
90 (1984)
11
effect of N’, CO, N?O, CO,, OCS, and
OBJECTS Bulk systems Gases The effect of vibrational relaxation on infrared multiphoton excitation, S. Rashev Analysis of the 2M approximation in the stochastic treatment of some V-V and V-T collision problems, ST. Dembtiski and A.J. hfakowski Angie-resolved photoelectron spectroscopy of formaldehyde and methanol, P.R Keller, J.W. Taylor, F-A_ Grimm and T.k Carlson The temperature dependence of the Cotton-Mouton effect of N2, CO. N,O, CO,, OCS, and CS? in the gaseous state, H. Khng and W. Htittner Photoionisation cross section calculation for H,O and NH, by one-center expansion and Stieltjes technique, I. CaceIIi, R Moccia and-V_ Carravetta Supersonic beams Laser-induced fluorescence of Nz(X 1Zz) and electron-impact excited N$(X ‘xl) in a pulsed supersonic beam: rotational distnbutions, H. Helvajian, B-M. DeKoven and A_P. Baronavski with Ba, J. Nieman and R. Naaman The reaction of (SO,),__ and (CO,), Liquid mixtures atrdsohions Transport properties of non-dilute solutions of strong electrolytesT. Ohtsuki
I. EIectric conductivity,
A simple dipole isomer@ation model for non-equilibrium solvationdynamics in reactions in _ -- -.- __ _’ _I_- I_ . T polar s&vents, G.v&der Zwan and J.T. Hynes . _z_ Photbphysics of cis- and trans-I-(1-indanyhdene)indane. Spectroscopic evidence for aggrega- : ticir of the trans isomer,-J. Vogel, S. Schneider, F. DCirr, P_ Lemrnen and D. Lenoir
;-
-
__-
- 90 (1984) - _i
21
- -F _
90 (1984) -387
Ctystals - mixed
90 (1984) 137
Spin-lattice relaxation in the triplet state oiticridine in fluorene, F. Fujara and W. Volhnann Simulated T + S spectra of benzaldehydes as a function of the energy gap between the 3rr~* and 3nrr* levels, M. Koyanagi and K. Nakashima _
90 (1984) 399
Quasictassical trajectory study of Hz/LiF(OO1) corrugated surface scattering: comparison with other theoretical results, S. Saini, D.A. Dows and H.S. Taylor
90 (1984)
87
Plasmas The optical pumping of a metastable level of a fast neon beam, J.P.C. Kroon, H.C.W. Beijerinck, B.J. Verhaar and N-F_ Verster
90 (1984)
195
Microscopic systerns Atoms
The B ?8 interaction potential for Na-Ne determined from H-X interference differential scattering cross sections, F. van den Berg and R. Morgenstern The optical pumping of a metastable level of a fast neon beam, J.P.C. Kroon, H.C.W. Beijerinck, B.J. Verhaar and N-F. Verster
structures in
Molecules (neutral and ionic) A simple dipole isomerization model for non-equilibrium solvation dynamics in reactions in polar solvents, G. van der Zwan and J.T. Hynes Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl2 and Br, at collision energies Ec_m_< 4.5 eV, H.-J_ Meyer, Th. Schulze and U. Ross An ab initio study of the satellite structure in the heteroatom core ionization of furan, pyrrole and tiriophene, G. de Alti, P. Decleva and A. Lisini Ab initio CI study of the reaction between NH2 and NO, H. Abou-rachid, C. Pouchan and M. Chaillet Valence-bond calculations with polarized atomic orbitals, G. Charnbaud, M. Gerard-Ain, E. Kassab, B. L&y and P. Pernot Reaction hamiltonian and the adiabatic approach to the dynamics of chemical reaction, V.Z. Kresin and W-k Lester Jr. - diatomic Franck-Condon factors and related matrix elements for the rotating Morse oscillator, I.R. Elsum Quasiclassical trajectory study of H$LiF(OOl) corrugated surface scattering: comparison with other theoretical results, S. Saini, D.h Dows and H.S. Taylor Laser-induced ff uorescence of N2(X ‘2:) and electron-impact excited Nz(X ‘Xi) in a pulsed supersonic beam: rotational distributions, H. Helvajian, B.M. DeKoven and A.P. Baronavski
90 (1984) 125 90 (1984) 195
90 (1984)
21
90 (1984) 185 90 (1984) 231 90 (1984) 243 90 (1984) 271 90 (1984) 335
90 (1984)
83
90 (1984)
87
-90 (1984) 175
subjectindex
428
- smallpolyatomics Rydberg transitions in the ammonium radical: scattered-wave local-spin-density calculations, J. Kaspar and V.H. Smith Jr_ and An MC SCF study of the reaction C,H,f + C,Hf + H,, J. Alrnlof, G. Hvistendahl E. Uggerud Bending in low-lying states of N,Oi: a qualitative and ab initio molecular orbital study. A. R. Gregory The calculation of one-electron properties using the pseudopotential Hartree-Fock-Slater LCAO method, W. Ravenek and F_M_M_ Geurts Angle-resolved photoelectron spectroscopy of formaldehyde and methanol, P.R Keller, J.W. Taylor, F-k Grimm and T-A. Carlson T&c temperature dependence of the Cotton-Mouton effect of N,, CO, N,O, CO,, OCS, and CS? in the gaseous state, H. Kling and W. Hiittner On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method: application to the formaldehyde molecu!e, G.B. Bacskay. S. Saeb# and P.R. Taylor Photoionisation cross section calculations for H,O and NH3 by one-center expansion and Stieltjes technique, I. Cacelli, R. Moccia and V. Carravetta trajectory studies on a Theoretical study of the reaction C(3P) t NzO(X lx+)_ II. Dynamical three-atom model, R. Bouachir, M.T. Rayez, B. Duguay and J.C. Rayez -
arOFFla
90 (1984)
47
90 (1984)
55
90 (1984)
63
90 (1984)
73
90 (1984)
147
90 (1984)
207
90 (1984)
215
90 (1984)
313
90 (1984)
325
90 (1984) 90 (1984)
99 137
90 (1984)
99
90 (1954)
407
90 (1984)
37
90 (1984)
257
90 (1984)
361
90 (1984)
373
tks
The effect Spin-lattice
oft ibrational relaxation on infrared multiphoton excitation. S. Rdshev relaxation in the tripIet state of acridine in fluorene. F. Fujara and W. Vollmann
- other Iarge The effect ofvibrational
relaxation
on infrared
multiphoton
excitation,
S. Rashev
Molecular qggregates - vau der Waals molecules The reaction
of (SO,),__
and (CO?), __
with Ba, J. Nieman
and R. Naaman
- clusters Theoretical study on the hydrogen bonding dnd solvation of ammonium and pyridinium ions, S. lkuta and M. lmamura A combination of pseudopotentials and density functionals: results for Cu,,, Cu,f, Ag,, and Ag,f clusters (Al < 4), J. Flad, G. Igel-Mann, H. Preuss and H. Stall ESR spectra of trimeric heteronuclear clusters_ I. Theory, B.S. Tsukerblat, B_Ya. Kuyavskaya, V-E. Fainzilberg and M.I. Belinskii ESR spectra of trimeric heteronuclear clusters_ II. Paramagnetic resonance of heteronuclear chromium and iron carboxylates. B.S. Tskerblat, B.Ya_ Kuyavskaya, V.E Fainzilberg and M-1. Belinskii -
conlpkYes
Electron donor-acceptor orbital correlations. III. Syn and anti correlation schemes for cofacial complexes of 1.2,4,5-benzenetetracarbonitrile with some aromatic hydrocarbons, B Stevens Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl-, and Br2 at collision energies EC_,,,_< 4.5 eV, H.-J. Meyer, Th. Schulze and U. Ross
90(1984)
1
90 (1984) 185
: Subjyt index
Monte Carlo simulation of RRKM unimolecular decomposition in niolecular beam experiments. III. Application to angular distributions and branching fractions for the system c - K + CsF, K Rynefors, P-k Elofson &d L_ Holmlid
_
-429
_-
90 (1984) 347
_.
Free radicals lincluding hydroniuk and myonium) Rydberg transitions in the ammonium radical: scattered-wave local-spin-density calculations, J. Kaspar and V.H. Smith Jr_ Time-resolved kinetic studies of electronically excited CH radicals_ If. Quenching efficiencies for CH(A2A), C.J. Nokes and R.J. Donovan CAS SCF and contracted CI calculations on the HO, radical, K.B. Mathisen and P.EM. Siegbahn
90 (1984) 225
Ions and charge carriers Transport properties of non-dilute T. Ohtsuki
90 (1984)
11
90 (1984)
63
solutions of strong electrolytes.
90 (1984)
47
90 (1984) 167
I. Electric conductivity,
PHENOMENA &ioIecu/ar stntchtre
Bending in low-lying states of N,O+: a qualitative and ab initio molecular orbital study, A. R Gregory An ab initio study of the satellite structure in the heteroatom core ionization of furan, pyrrole and thiophene, G. de Alti, P. Decleva and A. Lisini Ab initio CI study of the reaction between NH2 and NO, H. Abou-rachid, C. Pouchan and M. Chaillet A combination of pseudopotentials and density function&: results for Cu,, Cu;, Ag,, , and Agz clusters (n < 4), J. Flad, G. Igel-Mann, H. Preuss and H. Stall IR-induced photorotamerization of propanal and 3chloropropanal in low-temperature matrices. Ab initio optimization of conformer geometries, and calculation of torsional barrier heights, V.P. Gupta, T. Lotta, J. Mm-to, M. Riisdnen and A. Aspiala Second-order polarization propagator calculations of indirect nuclear spin-spin coupling tensors in the water molecule, J. Geertsen and J. Oddershede Vibrations and rotations of molecules Franck-Condon factors and related matrix elements for the rotating Morse oscillator, 1-R. Elsum Spin-lattice relaxation in the triplet state of acridine in fluorene, F. Fujara and W. Vollmann IR-induced photorotamerization of propanal and 3-chloropropanal in low-temperature matrices. Ab initio optimrzation of conformer geometries, and calculation of torsional barrrer heights, V-P. Gupta, T. Lotta, J. Murto, M. Rdsanen and A. Aspiala Eiectronic structure and states Rydberg transitions in the ammonium radical: scattered-wave local-spin-density calculations, J. Kaspar and V.H. Smith Jr. Bending in low-lying states of N20*: a qualitative and ab initio molecular orbital study, A. R Gregory Angle-resolved photoelectron spectroscopy of formaldehyde and methanol, P.R Keller, J-W. Taylor, F.A. Grimm and T.A. Carlson
90 (1984) 231 90 (1984) 243 90 (1984) 257
90 (1984) 291
90 (1984) 301
90 (1984) 83 90 (1984) 137
90 (1984) 29 1
9@(1984)
47
90 (1984)
63
90 (1984) 147
430
-
.. -
Srbject ind&
_ _ _ _
High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-J&-Teller effects, R.L. Whetten, K_-J. Fu and E.R Grant An ab initio study of the satellite structure in the heteroatom core ionization of furan, pyr-
role and thiophene, G_ de Alti, P. Decleva and A. Lisini A combination of pseudopotentials and density functionals: results for Cu,, Cu,', Ag,, and Agi clusters (12 < 4), J. Flad, G. igel-Mann, H. Preuss and H_ Stall Valence-bond caiculations with poiarized atomic orbitals, G. Chambaud, M. Gerard-tin, E. Kassab, B. L&y and P. Pernot Photoionisation cross section calculations for HZ0 and NH, by one-center expansion and Stieltjes technique, I. Caceili. R. Moccia and V. Carravetta Photophysics of cis- and trans-1-(1-indanyiidene)indane. Spectroscopic evidence for aggregation of the trans isomer, J. Vogel, S. Schneider, F. D&r, P. Lemmen and D. Lenoir Simulated T + S spectra of benzaldehydes as a function of the energy gap between the &* and jnr* levels. M_ Koyanagi and K. Nakashima
-- _
_ _ 90 (1984)
155
90 (1984) 231 90 (1984)
257
90 (1984)
271
90 (1984)
313
90 (1984)
387
90 (1984)
399
90 (1984)
73
90 (1984)
207
90 (1984)
215
90 (1984)
301
Hectric mid magnetic properties The calculation of one-electron properties
using the pseudopotential Hartree-Fock-Slater LCAO method, WY.Ravenek and F.M.M. Geurts The temperature dependence of the Cotton-Mouton effect of N?, CO, N20, CO,, OCS, and CS, in the gaseous state, H. Kling and W. Htittner On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method: application to the formaldehyde molecule, G-B. Bacskay, S. Saeb# and P_R. Taylor Second-order polarization propagaror calculations of indirect nuclear spin-spm coupling tensors in the water molecatle, J. Ceertsen and J. cddershede
Electron donor-acceptor orbital correiZions_ [II. Syn and anti correlation schemes for cofacial complexes of 1,2,4.5-benzenetetracarbonitrile with some aromatic hydrocarbons, B. Stevens Theoretical study on the hydrogen bonding and solvdtion of ammonium and pyridinium ions, S. Ikuta and M. Imamura The B ‘C interaction potential for Na-Ne determined from II-X interference structures in differential scattermg cross sections, F. van den Berg and R. hforgenstern Photophysics of cis- and trans-I-(I-indanylidene)indane_ Spectroscopic evidence for aggregation ofthe trans isomer, J. Vogel. S. Schneider, F. Dijrr, P. Lemmen and D. Lenoir
90 (1984)
90 (1984)
1 37
90 (1984)
125
90 (1984)
387
90 (1984)
83
90 (1984)
155
90 (1984)
215
Spectral batldsbapes and intensities Frsnck-Condon factors and related matrix elements for the rotating Morse oscillator, 1-R. Elsum i-hgh Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationiess decay and pseudo-Jahn-Teller effects, R.L. Whetten, K.-J. Fu md E.R Grdnt On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method- application to the fomlaldehyde molecule, G-B. Bacskay, S. Saeb$ and P.R. Taylor
_-
_-
-_ . . z-
_-
-:. _ _-
_-_
- Subject iizdex
-
-
-__
_
__ -’
-”_-_ __
,- a- _._ -:
_ CkxqIibzg oftiiectronic and nuclear mob-on’ i- -;--__-_ .__ -. =. The B *2 interaction potential for Na-Ne determined from II-X interference structures in -differential scattering cross sections, F. van den-Berg and R. Moigenstern I High Rydberg states of jet-cooled toluene observed by ultraviolet twolphoton absorption _ sepectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, RX Whetten; K.-J. Fu and E.R Grant Simulated T * S spectra of benzaldehydes as a function of the energy gap between the 3rrrr* and 3nrr* levels, M. Koyanagi and K. Nakashima Energy transfer processes Analysis of the 2M approximation in the stochastic treatment of some V-V and V-T collision problems, ST. Dembiriski and A.J. Makowski Trme-resolved kinetic studies of electronically excited CH radicals_ II. Quenchmg efficiencies for CH(A”A), C.J. Nokes and RJ. Donovan
; -
, -
-- --_
I-_ 43t -
.z
-_
._-
90 (1984) 125
90 (1984) 155 90 (1984) 399
90 (1984)
109
90 (1984) 167
Molecular photophysical processes IR-induced photorotamerization of propanal and 3-chloropropanal in low-temperature matrices_ Ab initio optimization of conformer geometries, and calculation of torsional barrier heights, V-P. Gupta, T. Lotta, J. Murto, M. R&men and A. Aspiala
90
Intramolecular dynamics - radiationless h-ansitions High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L. Whetten, K-J. Fu and E.R Grant
90 (1984) 155
- vibrational energy redistn-bution (including vibrational dissociation) The effect of vibrational relaxation on infrared multiphoton excitation,
90 (1984)
99
90 (1984)
99
S. Rashev
Multiphoton phenomena The effect of vibrational relaxation on infrared multiphoton excitation, S. Rashev High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L. Whetten, K-J. Fu and E.R. Grant Reactiokzs (including dissociation) Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl2 and Br2 at collision energies EC m < 4.5 eV, H--J. Meyer, Th. Schulze and U. Ross Theoretical study of the reaction C(JP) + N,Ow 1X*)_ II. Dynamical trajectory studies on a three-atom model, R. Bouachir, M.T. Rayez, B. Duguay and J.C. Rayez - gas phase An MC SCF study of the reaction C3Hq * C3Hz + H,, J. Almlof, G. Hvistendahl and E. Uggerud Time-resolved kinetic studies of electronically excited CH radicals. II. Quenching efficiencies for CH(A2A), C.J: Nokes and R.J. Donovan CAS SCF and contracted CI calculations on the HO3 radical, K.B. Math&en and P.E_M. Siegbahn
(1984) 291
90 (1984) 155
90 (1984) 185 90 (1984) 325‘
90 (1984)
55
90 (1984) 167 90 (1984) 225
432
Subject index
Ab initio CI study of the reaction between NH2 and NO, H. Abou-rachid, C. Pouchan and hl. ChailIet Reaction hamiltonian and ?he adiabatic approach to the dynamics of chemical reaction, V.Z. Kresin and W.A. Lester Jr.
90 (1984) 335
Monte Carlo simulation of F2RKM unimolecular decomposition in molecular beam experiments_ III. Application to angular distributions and branching fractions for the system K + CsF, K K. Rynefors, P.A. Elofson and L. Holmlid The reaction of (SO& and (CO,)2 with Ba, J_ Nleman and R. Ndaman
90 (1984) 347 90 (1984) 407
- comiemed phase A simple dipole isomerization model for non-equilibrium solvation dynamics in reactlons III polar solvents, G. van der Zwan and J-T. Hynes
90 (1984)
Electron tramper Electron donor-acceptor orbital correlations_ Ill. Syn and anti correlation schemes for cofacial complexes of I .2,4,5-benzenetetracarbonitrde with some aromatic hydrocarbons, B. Stevens Molecular beam study of the chemi-iomzation in the reactive scattering of Ca and Sr with Cl? and Brl at collisron energies Et,,_ < 4.5 eV, H.-J. Meyer, Th. Schulze and U. Ross Iouizatio,t
(itxluditt~
Rvdber..
90 (1984) 243
90(1984)
22
1
90 (1984) 185
srates)
Rydbeg transitions in the ammonium radical. scattered-wave J_ Kaspar and V.H. Smith Jr.
local-spin-density
calculations,
Laser-induced fluorescence of N?(X ICd) and electron-unpact excited Nz(X ‘xi) in a pulsed supersonic beam: rotationaldknbutfons, H. Helvajian, B-M. DeKoven and A.P. Baronavski
A combination of pseudopotentials and density functionals: results for Cu,,. Cui. A&, and .4gi clusters (II G 4). J. Flad, G. Igel-Mann, H. Preuss and H_ Stall Photolonisation cross section calculations for Hz0 and NH, by one-center expansion and Streltjes techmque, I. Cacelli. R_ hfoccia and V. Carr&vetta
90 (19S4)
47
90 (1984) 175 90 (1984) 257 90 (1984) 313
Afoiecrdar motion (irhcditrg diffkibe) X ample dipole isomerization model for non-equdlbrium
solwtion dynamics in reactions in polar solvents. G. van der Zwan and J.T. Hynes Spin-lattice rela_.ation in the triplet state of acridine in fluorene. F. Fujard and W. Vollmann
Surjke
effects
3-l 137
90 (1984)
87
90 (1984)
11
90 (1984)
37
wld cata[vsis
Quasdassical trajectory study of H7/L1F(001) corrugated surface scattering: comparison with other theoretical results, S. Saini. D.A. Dow and H.S. Taylor llenrrodyr~w~lic
90 (1984) 90 (1984)
atld tramport
properties
Transport properties of non-dilute solutions of strong electrolytes. I. Electric conductivity, T. Ohtsuki Theoretical study on the hydrogen bonding and solvation of ammonium and pyridinium ions, S. Ikuta and hi. Imamura
METHODS
INDEX TO VOLUME 90 -
-
Theoretical Many body and quasiparticle approaches Second-order polarization propagator calculations of indirect nuclear spin-spin coupling tensors in the water molecule, J. Geertsen and J. Oddershede Photoionisation cross section calculations for Hz0 and NH, by one-center expansion and Stieltjes technique, I_ Cacelli, R Moccia and V. Carravetta
90 (i984)
301
90 (1984)
313
Coupling schemes and perturbatiue treatments Electron donor-acceptor orbital correlations. III. Syn and anti correlation schemes for cofacial complexes of 1,2,4,5bemenetetracarbonitrile with some aromatic hydrocarbons, B. Stevens
90 (1984)
1
Statistical mechwlics of stationaQ1 states ESR spectra of trimeric heteronuclear clusters_ I. Theory, B.S. Tsukerblat, B.Ya. Kuyavskaya, V.E. Fainzilberg and M-1. Belinskii
Non-eqrrihbrium thermod]vzamic wzd hydrodynamic
90 (1984)
361
90 (1984)
21
90 (1984)
37
90 (1984)
47
90 (1984)
55
90 (1984)
63
90 (1984)
-73
90 (1984)
215
90 (1984)
225
90 (1984)
231
theories
A simple dipole isomerization model for non-equilibrmm solvation dynamics in reactions in polar solvents, G. van der Zwan and J.T. Hynes
Ab initio schemes for stationary properties Theoretical study on the hydrogen bonding and soivation of ammonium and pyridinium ions, S. Ikuta and M. Imamura Rydberg transitions in the ammonium radical: scattered-wave local-spin-density calculations, J. Kaspar and V-H. Smith Jr. An MC SCF study of the reaction C&H; + C,Hl + Hz, J. Almlof, G. Hvistendahl and E. Uggerud Bending in low-lying states of N20+: a qualitative and ab initio molecular orbital study, AR. Gregory The calculation of one-electron properties using the pseudopotential Hartree-Fock-Slater LCAO method, W. Ravenek and F.M.M. Geurts On the calculation of dipole moment and polarizabrlity derivatives by the analytical energy gradient method: application to the formaldehyde molecule, G.B. Bacskay, S. Saeb$ and P-R- Taylor CAS SCF and contracted CI calculations on the HO, radical, K.B. Mathisen and P.E.M. Siegbahn _ An ab initio study of the satellite structure in the heteroatom core io_nization of furan, pyrrole and thiophene, G. de Alti, P. Decleva and A. Lisini . 423
4?4
Subject index
_4b initio CI study of the reaction between NH, and NO, H. Abou-rachid, C. Pouchan and M. ChaiUet A combination of pseudopotentiaIs and density functionals: results for Cu, ) Cui, Ag,, , and Agz clusters ()I < 4), J. Flad, G. Igel-Mann, H. Preuss and H. Stoll Valence-bond calculations with pohuized atomic orbitals, G. Chambaud, M. GCrard-Ai-n, E. Kassab, B. L&y and P. Pemot IR-induced photorotamerization of propanal and 3-chIoropropanaI in low-temperature matrices_ Ab initio optimization of conformer geometries, and calculation of torsional barrier heights, V.P. Gupta, T. Lotta, J. Mm-to, M. R%inen and A. AspiaIa
90 (1984)
243
90 (1984)
257
90 (1984)
271
90 (1984)
291
90 (1984)
73
90 (1984)
83
90 (1984)
87
90 (1984)
271
90 (1984)
399
90 (1984) 90 (1984)
87 99
Computational and simularion methods The calculation
of one-electron properties using the pseudopotential Hartree-Fock-Slater LCAO method, W_ Ravenek and F.M.M. Geurts Franck-Condon factors and related matrix elements for the rotating IMorse oscillator, I-R_ Elsum corrugated surface scattering: comparison Quasiclassical trajectory study of H2/LiF(00i) with other theoretical rest&s, S. Saini, D-A. Dows and H.S. Taylor Valence-bond calculations with polarized atomic orbit&, G. Chambaud, M. Gerard-Ain, E. Kassab, B. L&y and P. Pernot Simulated T f S spectra of benzaldehydes as a function of the energy gap between the %r* and 3nrr* levels, M_ Koyanagi and K. Nakashima
MooCecuiardynamics and scatteritrg theov Quasiclassical
trajectory
study of H,/LiF(OOl) corrugated surface scattering: comparison results, S. Saini, D-A_ Dows and H.S. Tayior The effect of vibrational relaxation on mfrared multiphoton excitation, S. Rashev Analysis of the 2M approximation in the stochastic treatment of some V-V and V-T collision probIems, ST. Dembiiiski and A.J. Makowski The B ‘x interaction potential for Na-Ne determined from II-c interference structures in differential scattering cross sections, F. van den Berg and R. Morgenstern Theoretical study of the reaction C(3P) f N,O(X lx+). II. Dynamical trajectory studies on a three-atom model, R Bouachir, M-T. Rayez, B. Duguay and J.C. Rayez Reaction hamiltonian and the adiabatic approach to the dynamics of chemical reaction, V.Z. Kresin and W.A. Lester Jr_ Monte Carlo simulation of RRKM unimolecular decomposition in molecular beam experiments. III. Application to angular distributions and branching fractions for the system K r CsF, K. Rynefors, P.A. Elofson and L. Hohnlid
with other theoretical
90 (1984) 109 90 (1984) 125 90 (1984)
325
90 (1984)
335
90 (1984)
347
90 (1984)
137
90 (1984)
361
EkperimentaI
Ilfagnetic resonarlces Spin-lattice reIaxation in the tripiet state of acridine in fluorene, F. Fujara and W_ Vollmann ESR spectra of trimeric heteronuclear clusters. I. Theory, B.S. Tsukerblat, B.Ya. Kuyavskaya, V-E. Fainzilberg and M.I. Belinskii ESR spectra of trimeric heteronuclear clusters. II. Paramagnetic resonance of heteronuclear chromium and-iron carboxylates. B.S. Tsukerblat, B.Ya. Kuyavskaya, V.E. Fainzilberg and M-1. Belinskii
90 (1984) 373
425
‘Subjeit ikiex
.
_-_
-
,
f -_
_- -
-. injhred spectroscopy _ IR-induced photorotamerization of propanaland 3-chlor6prtipanai in low-temperature matrices; Ah initio optimization of conformer geometries, and‘calsulation of torsional ”barrier heights, VP_ Gupta, T_ Lotta, J. Mm-to, M. E.&en-ar$ A. Aspiala -
-.:
Ks1316 and UV spectroscopy High Rydberg states of jet-cooled toluene observed by ultraviolet ttio-photon ab_sorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L. Whetten, K--J_ Fu and E-R Grant Photophysicspf cis- and trans-1(1-indanylidene)indane. Spectroscopic evidence for aggregation of the trans isomer, J. Vogel, S. Schneider, F. Dorr, P. Lemmen and D. Lenoir Simulated T + S spectra of benzaldehydes as a function of the energy gap between the %m* and 3nn* levels, M. Koyanagi and K. Nakashima
90 (1984) 291
90 (1984) 155 90 (1984) 387 90 (1984) 399
-Fluorescence spectroscopy Photophysics of cis- and trans-l-(1-indanylidene)indane. Spectroscopic evidence for aggregation of the trans isomer, J. Vogel, S. Schneider, F. Dbrr, P. Lemmen and D. Lenoir
90 (1984)
Photoelectron and Auger spectroscopy Angle-resolved photoelectron spectroscopy of formaldehyde J-W. Taylor, F.A. Grimm and T.k Carlson
90 (1984) 147
387
and methanol, P.R. Keller,
X-ray spectroscopy Transport properties of non-dilute solutions of strong electrolytes_ I. Electric conductivity, T. Ohtsuki
90 (1984)
11
Laser methods High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L. Whetten, K.-J. Fu and E.R. Grant Time-resolved kinetic studies of electronically excited CH radicals. Il. Quenching efficiencies for CH(A 2A), C-J. Nokes and RJ. Donovan Laser-induced fluorescence of N2(X lZp’> and electron-impact excited Nl(X “2:) in a pulsed supersonic beam: rotational distributions, H. Helvajian, B.M. DeKoven and A.P. Baronavski The reaction of (S02)2 and (C02)2 with Ba, J. Nieman and R. Naaman
90 (1984)
175
90 (1984)
407
Non-linear 0p:ical spectroscopy High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L Whetten, K.-J. Fu and E-R Grant
90 (1984)
15.5
Synchrotron spectroscopies Angle-resolved photoelectron spectroscopy of formaldehyde J.W. Taylor, F.A. Grimm and T.A. Carlson
90 (1984)
147
90 (1984) 167
and methanol, P-R Keller,
Optical pumping The optical pumping of a metastable level of a fast neon beam, J.P.C. Kroon, H.C.W. Beijerinck, B-J_ Verhaar and N.F. Verster
90 (1984) 15.5
90 (1984) 195
426
Subjectindex
Atomic and moleadar beam techniques The B *E interaction potential for Na-Ne determined from H---Z interference structures in differential scattering cross sections, F. van den Berg and R. Morgenstern High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, RL. Whetten, K-J. Fu and E.R Grant Laser-induced fluorescence of N?(X ‘2:) and eIectron-impact excited Nz(X “xi) in a pulsed supersonic beam: rotaGo& distrrbutions, H. Helvajian, B-M. DeKoven and A-P. Baronavski Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl, and Br2 at collision energies Ec_,_ < 45 eV, H.-J. Meyer, Th. SchuIze and U. Ross Monte Carlo simulation of RRKM unimolecular decomposition in moiecular beam experiments_ III. Application to angular distrrbutions and branching fractions for the system K + CsF, K. Rynefors, P.A. Elofson and L. HohnIid The reaction of (SO& and (CO __ , ) , with Ba, J. Nieman and R. Naaman
90 (1984)
125
90 (1984)
155
90 (1984)
175
90 (1984)
185
90 (1984) 90 (1984)
347 407
Time-resolved experiments Spin--lattice relaxation in the triplet state of acridine in fluorene, F. Fujara and W. VoIImann Time-resofved kinetic studies of electronically exerted CH radicals. II. Quenching efficiencies for CH(A ?A), C.J. Nokes and R.J. Donovan
90 (1984)
137
90 (1984)
167
hfeasurement of macroscopic variables The temperature dependence of the Cotton-Mouton CS, in the gaseous state, H. KIing and W. Huttner
90 (1984)
207
90 (1984)
99
90 (1984)
109
90 (1984)
147
90 (1984)
207
90 (1984)
313
90 (1984) 90 (1984)
175 407
90 (1984)
11
effect of N’, CO, N?O, CO,, OCS, and
OBJECTS Bulk systems Gases The effect of vibrational relaxation on infrared multiphoton excitation, S. Rashev Analysis of the 2M approximation in the stochastic treatment of some V-V and V-T collision problems, ST. Dembtiski and A.J. hfakowski Angie-resolved photoelectron spectroscopy of formaldehyde and methanol, P.R Keller, J.W. Taylor, F-A_ Grimm and T.k Carlson The temperature dependence of the Cotton-Mouton effect of N2, CO. N,O, CO,, OCS, and CS? in the gaseous state, H. Khng and W. Htittner Photoionisation cross section calculation for H,O and NH, by one-center expansion and Stieltjes technique, I. CaceIIi, R Moccia and-V_ Carravetta Supersonic beams Laser-induced fluorescence of Nz(X 1Zz) and electron-impact excited N$(X ‘xl) in a pulsed supersonic beam: rotational distnbutions, H. Helvajian, B-M. DeKoven and A_P. Baronavski with Ba, J. Nieman and R. Naaman The reaction of (SO,),__ and (CO,), Liquid mixtures atrdsohions Transport properties of non-dilute solutions of strong electrolytesT. Ohtsuki
I. EIectric conductivity,
A simple dipole isomer@ation model for non-equilibrium solvationdynamics in reactions in _ -- -.- __ _’ _I_- I_ . T polar s&vents, G.v&der Zwan and J.T. Hynes . _z_ Photbphysics of cis- and trans-I-(1-indanyhdene)indane. Spectroscopic evidence for aggrega- : ticir of the trans isomer,-J. Vogel, S. Schneider, F. DCirr, P_ Lemrnen and D. Lenoir
;-
-
__-
- 90 (1984) - _i
21
- -F _
90 (1984) -387
Ctystals - mixed
90 (1984) 137
Spin-lattice relaxation in the triplet state oiticridine in fluorene, F. Fujara and W. Volhnann Simulated T + S spectra of benzaldehydes as a function of the energy gap between the 3rr~* and 3nrr* levels, M. Koyanagi and K. Nakashima _
90 (1984) 399
Quasictassical trajectory study of Hz/LiF(OO1) corrugated surface scattering: comparison with other theoretical results, S. Saini, D.A. Dows and H.S. Taylor
90 (1984)
87
Plasmas The optical pumping of a metastable level of a fast neon beam, J.P.C. Kroon, H.C.W. Beijerinck, B.J. Verhaar and N-F_ Verster
90 (1984)
195
Microscopic systerns Atoms
The B ?8 interaction potential for Na-Ne determined from H-X interference differential scattering cross sections, F. van den Berg and R. Morgenstern The optical pumping of a metastable level of a fast neon beam, J.P.C. Kroon, H.C.W. Beijerinck, B.J. Verhaar and N-F. Verster
structures in
Molecules (neutral and ionic) A simple dipole isomerization model for non-equilibrium solvation dynamics in reactions in polar solvents, G. van der Zwan and J.T. Hynes Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl2 and Br, at collision energies Ec_m_< 4.5 eV, H.-J_ Meyer, Th. Schulze and U. Ross An ab initio study of the satellite structure in the heteroatom core ionization of furan, pyrrole and tiriophene, G. de Alti, P. Decleva and A. Lisini Ab initio CI study of the reaction between NH2 and NO, H. Abou-rachid, C. Pouchan and M. Chaillet Valence-bond calculations with polarized atomic orbitals, G. Charnbaud, M. Gerard-Ain, E. Kassab, B. L&y and P. Pernot Reaction hamiltonian and the adiabatic approach to the dynamics of chemical reaction, V.Z. Kresin and W-k Lester Jr. - diatomic Franck-Condon factors and related matrix elements for the rotating Morse oscillator, I.R. Elsum Quasiclassical trajectory study of H$LiF(OOl) corrugated surface scattering: comparison with other theoretical results, S. Saini, D.h Dows and H.S. Taylor Laser-induced ff uorescence of N2(X ‘2:) and electron-impact excited Nz(X ‘Xi) in a pulsed supersonic beam: rotational distributions, H. Helvajian, B.M. DeKoven and A.P. Baronavski
90 (1984) 125 90 (1984) 195
90 (1984)
21
90 (1984) 185 90 (1984) 231 90 (1984) 243 90 (1984) 271 90 (1984) 335
90 (1984)
83
90 (1984)
87
-90 (1984) 175
subjectindex
428
- smallpolyatomics Rydberg transitions in the ammonium radical: scattered-wave local-spin-density calculations, J. Kaspar and V.H. Smith Jr_ and An MC SCF study of the reaction C,H,f + C,Hf + H,, J. Alrnlof, G. Hvistendahl E. Uggerud Bending in low-lying states of N,Oi: a qualitative and ab initio molecular orbital study. A. R. Gregory The calculation of one-electron properties using the pseudopotential Hartree-Fock-Slater LCAO method, W. Ravenek and F_M_M_ Geurts Angle-resolved photoelectron spectroscopy of formaldehyde and methanol, P.R Keller, J.W. Taylor, F-k Grimm and T-A. Carlson T&c temperature dependence of the Cotton-Mouton effect of N,, CO, N,O, CO,, OCS, and CS? in the gaseous state, H. Kling and W. Hiittner On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method: application to the formaldehyde molecu!e, G.B. Bacskay. S. Saeb# and P.R. Taylor Photoionisation cross section calculations for H,O and NH3 by one-center expansion and Stieltjes technique, I. Cacelli, R. Moccia and V. Carravetta trajectory studies on a Theoretical study of the reaction C(3P) t NzO(X lx+)_ II. Dynamical three-atom model, R. Bouachir, M.T. Rayez, B. Duguay and J.C. Rayez -
arOFFla
90 (1984)
47
90 (1984)
55
90 (1984)
63
90 (1984)
73
90 (1984)
147
90 (1984)
207
90 (1984)
215
90 (1984)
313
90 (1984)
325
90 (1984) 90 (1984)
99 137
90 (1984)
99
90 (1954)
407
90 (1984)
37
90 (1984)
257
90 (1984)
361
90 (1984)
373
tks
The effect Spin-lattice
oft ibrational relaxation on infrared multiphoton excitation. S. Rdshev relaxation in the tripIet state of acridine in fluorene. F. Fujara and W. Vollmann
- other Iarge The effect ofvibrational
relaxation
on infrared
multiphoton
excitation,
S. Rashev
Molecular qggregates - vau der Waals molecules The reaction
of (SO,),__
and (CO?), __
with Ba, J. Nieman
and R. Naaman
- clusters Theoretical study on the hydrogen bonding dnd solvation of ammonium and pyridinium ions, S. lkuta and M. lmamura A combination of pseudopotentials and density functionals: results for Cu,,, Cu,f, Ag,, and Ag,f clusters (Al < 4), J. Flad, G. Igel-Mann, H. Preuss and H. Stall ESR spectra of trimeric heteronuclear clusters_ I. Theory, B.S. Tsukerblat, B_Ya. Kuyavskaya, V-E. Fainzilberg and M.I. Belinskii ESR spectra of trimeric heteronuclear clusters_ II. Paramagnetic resonance of heteronuclear chromium and iron carboxylates. B.S. Tskerblat, B.Ya_ Kuyavskaya, V.E Fainzilberg and M-1. Belinskii -
conlpkYes
Electron donor-acceptor orbital correlations. III. Syn and anti correlation schemes for cofacial complexes of 1.2,4,5-benzenetetracarbonitrile with some aromatic hydrocarbons, B Stevens Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl-, and Br2 at collision energies EC_,,,_< 4.5 eV, H.-J. Meyer, Th. Schulze and U. Ross
90(1984)
1
90 (1984) 185
: Subjyt index
Monte Carlo simulation of RRKM unimolecular decomposition in niolecular beam experiments. III. Application to angular distributions and branching fractions for the system c - K + CsF, K Rynefors, P-k Elofson &d L_ Holmlid
_
-429
_-
90 (1984) 347
_.
Free radicals lincluding hydroniuk and myonium) Rydberg transitions in the ammonium radical: scattered-wave local-spin-density calculations, J. Kaspar and V.H. Smith Jr_ Time-resolved kinetic studies of electronically excited CH radicals_ If. Quenching efficiencies for CH(A2A), C.J. Nokes and R.J. Donovan CAS SCF and contracted CI calculations on the HO, radical, K.B. Mathisen and P.EM. Siegbahn
90 (1984) 225
Ions and charge carriers Transport properties of non-dilute T. Ohtsuki
90 (1984)
11
90 (1984)
63
solutions of strong electrolytes.
90 (1984)
47
90 (1984) 167
I. Electric conductivity,
PHENOMENA &ioIecu/ar stntchtre
Bending in low-lying states of N,O+: a qualitative and ab initio molecular orbital study, A. R Gregory An ab initio study of the satellite structure in the heteroatom core ionization of furan, pyrrole and thiophene, G. de Alti, P. Decleva and A. Lisini Ab initio CI study of the reaction between NH2 and NO, H. Abou-rachid, C. Pouchan and M. Chaillet A combination of pseudopotentials and density function&: results for Cu,, Cu;, Ag,, , and Agz clusters (n < 4), J. Flad, G. Igel-Mann, H. Preuss and H. Stall IR-induced photorotamerization of propanal and 3chloropropanal in low-temperature matrices. Ab initio optimization of conformer geometries, and calculation of torsional barrier heights, V.P. Gupta, T. Lotta, J. Mm-to, M. Riisdnen and A. Aspiala Second-order polarization propagator calculations of indirect nuclear spin-spin coupling tensors in the water molecule, J. Geertsen and J. Oddershede Vibrations and rotations of molecules Franck-Condon factors and related matrix elements for the rotating Morse oscillator, 1-R. Elsum Spin-lattice relaxation in the triplet state of acridine in fluorene, F. Fujara and W. Vollmann IR-induced photorotamerization of propanal and 3-chloropropanal in low-temperature matrices. Ab initio optimrzation of conformer geometries, and calculation of torsional barrrer heights, V-P. Gupta, T. Lotta, J. Murto, M. Rdsanen and A. Aspiala Eiectronic structure and states Rydberg transitions in the ammonium radical: scattered-wave local-spin-density calculations, J. Kaspar and V.H. Smith Jr. Bending in low-lying states of N20*: a qualitative and ab initio molecular orbital study, A. R Gregory Angle-resolved photoelectron spectroscopy of formaldehyde and methanol, P.R Keller, J-W. Taylor, F.A. Grimm and T.A. Carlson
90 (1984) 231 90 (1984) 243 90 (1984) 257
90 (1984) 291
90 (1984) 301
90 (1984) 83 90 (1984) 137
90 (1984) 29 1
9@(1984)
47
90 (1984)
63
90 (1984) 147
430
-
.. -
Srbject ind&
_ _ _ _
High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-J&-Teller effects, R.L. Whetten, K_-J. Fu and E.R Grant An ab initio study of the satellite structure in the heteroatom core ionization of furan, pyr-
role and thiophene, G_ de Alti, P. Decleva and A. Lisini A combination of pseudopotentials and density functionals: results for Cu,, Cu,', Ag,, and Agi clusters (12 < 4), J. Flad, G. igel-Mann, H. Preuss and H_ Stall Valence-bond caiculations with poiarized atomic orbitals, G. Chambaud, M. Gerard-tin, E. Kassab, B. L&y and P. Pernot Photoionisation cross section calculations for HZ0 and NH, by one-center expansion and Stieltjes technique, I. Caceili. R. Moccia and V. Carravetta Photophysics of cis- and trans-1-(1-indanyiidene)indane. Spectroscopic evidence for aggregation of the trans isomer, J. Vogel, S. Schneider, F. D&r, P. Lemmen and D. Lenoir Simulated T + S spectra of benzaldehydes as a function of the energy gap between the &* and jnr* levels. M_ Koyanagi and K. Nakashima
-- _
_ _ 90 (1984)
155
90 (1984) 231 90 (1984)
257
90 (1984)
271
90 (1984)
313
90 (1984)
387
90 (1984)
399
90 (1984)
73
90 (1984)
207
90 (1984)
215
90 (1984)
301
Hectric mid magnetic properties The calculation of one-electron properties
using the pseudopotential Hartree-Fock-Slater LCAO method, WY.Ravenek and F.M.M. Geurts The temperature dependence of the Cotton-Mouton effect of N?, CO, N20, CO,, OCS, and CS, in the gaseous state, H. Kling and W. Htittner On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method: application to the formaldehyde molecule, G-B. Bacskay, S. Saeb# and P_R. Taylor Second-order polarization propagaror calculations of indirect nuclear spin-spm coupling tensors in the water molecatle, J. Ceertsen and J. cddershede
Electron donor-acceptor orbital correiZions_ [II. Syn and anti correlation schemes for cofacial complexes of 1,2,4.5-benzenetetracarbonitrile with some aromatic hydrocarbons, B. Stevens Theoretical study on the hydrogen bonding and solvdtion of ammonium and pyridinium ions, S. Ikuta and M. Imamura The B ‘C interaction potential for Na-Ne determined from II-X interference structures in differential scattermg cross sections, F. van den Berg and R. hforgenstern Photophysics of cis- and trans-I-(I-indanylidene)indane_ Spectroscopic evidence for aggregation ofthe trans isomer, J. Vogel. S. Schneider, F. Dijrr, P. Lemmen and D. Lenoir
90 (1984)
90 (1984)
1 37
90 (1984)
125
90 (1984)
387
90 (1984)
83
90 (1984)
155
90 (1984)
215
Spectral batldsbapes and intensities Frsnck-Condon factors and related matrix elements for the rotating Morse oscillator, 1-R. Elsum i-hgh Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationiess decay and pseudo-Jahn-Teller effects, R.L. Whetten, K.-J. Fu md E.R Grdnt On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method- application to the fomlaldehyde molecule, G-B. Bacskay, S. Saeb$ and P.R. Taylor
_-
_-
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_-
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_-_
- Subject iizdex
-
-
-__
_
__ -’
-”_-_ __
,- a- _._ -:
_ CkxqIibzg oftiiectronic and nuclear mob-on’ i- -;--__-_ .__ -. =. The B *2 interaction potential for Na-Ne determined from II-X interference structures in -differential scattering cross sections, F. van den-Berg and R. Moigenstern I High Rydberg states of jet-cooled toluene observed by ultraviolet twolphoton absorption _ sepectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, RX Whetten; K.-J. Fu and E.R Grant Simulated T * S spectra of benzaldehydes as a function of the energy gap between the 3rrrr* and 3nrr* levels, M. Koyanagi and K. Nakashima Energy transfer processes Analysis of the 2M approximation in the stochastic treatment of some V-V and V-T collision problems, ST. Dembiriski and A.J. Makowski Trme-resolved kinetic studies of electronically excited CH radicals_ II. Quenchmg efficiencies for CH(A”A), C.J. Nokes and RJ. Donovan
; -
, -
-- --_
I-_ 43t -
.z
-_
._-
90 (1984) 125
90 (1984) 155 90 (1984) 399
90 (1984)
109
90 (1984) 167
Molecular photophysical processes IR-induced photorotamerization of propanal and 3-chloropropanal in low-temperature matrices_ Ab initio optimization of conformer geometries, and calculation of torsional barrier heights, V-P. Gupta, T. Lotta, J. Murto, M. R&men and A. Aspiala
90
Intramolecular dynamics - radiationless h-ansitions High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L. Whetten, K-J. Fu and E.R Grant
90 (1984) 155
- vibrational energy redistn-bution (including vibrational dissociation) The effect of vibrational relaxation on infrared multiphoton excitation,
90 (1984)
99
90 (1984)
99
S. Rashev
Multiphoton phenomena The effect of vibrational relaxation on infrared multiphoton excitation, S. Rashev High Rydberg states of jet-cooled toluene observed by ultraviolet two-photon absorption spectroscopy: ultrafast radiationless decay and pseudo-Jahn-Teller effects, R.L. Whetten, K-J. Fu and E.R. Grant Reactiokzs (including dissociation) Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl2 and Br2 at collision energies EC m < 4.5 eV, H--J. Meyer, Th. Schulze and U. Ross Theoretical study of the reaction C(JP) + N,Ow 1X*)_ II. Dynamical trajectory studies on a three-atom model, R. Bouachir, M.T. Rayez, B. Duguay and J.C. Rayez - gas phase An MC SCF study of the reaction C3Hq * C3Hz + H,, J. Almlof, G. Hvistendahl and E. Uggerud Time-resolved kinetic studies of electronically excited CH radicals. II. Quenching efficiencies for CH(A2A), C.J: Nokes and R.J. Donovan CAS SCF and contracted CI calculations on the HO3 radical, K.B. Math&en and P.E_M. Siegbahn
(1984) 291
90 (1984) 155
90 (1984) 185 90 (1984) 325‘
90 (1984)
55
90 (1984) 167 90 (1984) 225
432
Subject index
Ab initio CI study of the reaction between NH2 and NO, H. Abou-rachid, C. Pouchan and hl. ChailIet Reaction hamiltonian and ?he adiabatic approach to the dynamics of chemical reaction, V.Z. Kresin and W.A. Lester Jr.
90 (1984) 335
Monte Carlo simulation of F2RKM unimolecular decomposition in molecular beam experiments_ III. Application to angular distributions and branching fractions for the system K + CsF, K K. Rynefors, P.A. Elofson and L. Holmlid The reaction of (SO& and (CO,)2 with Ba, J_ Nleman and R. Ndaman
90 (1984) 347 90 (1984) 407
- comiemed phase A simple dipole isomerization model for non-equilibrium solvation dynamics in reactlons III polar solvents, G. van der Zwan and J-T. Hynes
90 (1984)
Electron tramper Electron donor-acceptor orbital correlations_ Ill. Syn and anti correlation schemes for cofacial complexes of I .2,4,5-benzenetetracarbonitrde with some aromatic hydrocarbons, B. Stevens Molecular beam study of the chemi-iomzation in the reactive scattering of Ca and Sr with Cl? and Brl at collisron energies Et,,_ < 4.5 eV, H.-J. Meyer, Th. Schulze and U. Ross Iouizatio,t
(itxluditt~
Rvdber..
90 (1984) 243
90(1984)
22
1
90 (1984) 185
srates)
Rydbeg transitions in the ammonium radical. scattered-wave J_ Kaspar and V.H. Smith Jr.
local-spin-density
calculations,
Laser-induced fluorescence of N?(X ICd) and electron-unpact excited Nz(X ‘xi) in a pulsed supersonic beam: rotationaldknbutfons, H. Helvajian, B-M. DeKoven and A.P. Baronavski
A combination of pseudopotentials and density functionals: results for Cu,,. Cui. A&, and .4gi clusters (II G 4). J. Flad, G. Igel-Mann, H. Preuss and H_ Stall Photolonisation cross section calculations for Hz0 and NH, by one-center expansion and Streltjes techmque, I. Cacelli. R_ hfoccia and V. Carr&vetta
90 (19S4)
47
90 (1984) 175 90 (1984) 257 90 (1984) 313
Afoiecrdar motion (irhcditrg diffkibe) X ample dipole isomerization model for non-equdlbrium
solwtion dynamics in reactions in polar solvents. G. van der Zwan and J.T. Hynes Spin-lattice rela_.ation in the triplet state of acridine in fluorene. F. Fujard and W. Vollmann
Surjke
effects
3-l 137
90 (1984)
87
90 (1984)
11
90 (1984)
37
wld cata[vsis
Quasdassical trajectory study of H7/L1F(001) corrugated surface scattering: comparison with other theoretical results, S. Saini. D.A. Dow and H.S. Taylor llenrrodyr~w~lic
90 (1984) 90 (1984)
atld tramport
properties
Transport properties of non-dilute solutions of strong electrolytes. I. Electric conductivity, T. Ohtsuki Theoretical study on the hydrogen bonding and solvation of ammonium and pyridinium ions, S. Ikuta and hi. Imamura