INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL.

VI, 1183-1186 (1972)

Author Index, Volume VI

Abarenkov, I. V.: On the complete set of calculation of the electric dipole hyper-
functions in the Heitler-—London method polarizabilities: He sequence, 337
for two-electron problem, 93 Bhattacharyya, S., and Bhaumik, A.:
Ahlrichs, R., and Claverie, P.: Conver- Theoretical calculations on o-systems.
gence radii for the perturbation expan- III. Alkyl halides and alkanes, 935
sions of the wave function: the case of the Bhaumik, A.: see Bhattacharyya, S., 935
delta function model of Hj, 1001 Billingsley, F. P., II: An economic storage
Ali, M. K., and Meath, W. J.: A floating and processing method for two-electron
one centre perturbation treatment for integrals in LCAO-mo calculations, 617
Hj-like molecules, 949 Blokker, E.: A theory for the construction
Almlof, J., and Martensson, O.: The val- of the irreducible representations of
ence electron density distribution of finite groups, 925
hydrogen bonded systems in the iterative Boyle, L. L.: The group theoretical ap-
extended Hiickel approach. III. The proach to nuclear quadrupole resonance,
pyrrole—pyridine system, 491 313
Amos, A. T.: A change of variable for the ———: The symmetrized powers of group
perturbations parameter in Rayleigh— representations, 725
Schrédinger perturbation theory, 125 : The electronic states of the icosa-
Arnau, C., Carbé, R., and Huzinaga, S.: hedral molecules, 919
Eigenspace manipulation in scr theory, Braun, P. A., and Rebane, T. K.: Vari-
843 ational bounds for imaginary frequency
polarizability and dispersion interaction
Bachrach, V. L.: see Vetchinkin, S. I., 143 constant, 639
Basilevsky, M. V., and Berenfeld, M. M.: Budnikov, S. S.: see Bersuker, I. B., 849
Interactions in the region of small overlap, Bukta, J. F.: see Singh, T. R., 201
23 , and Meath, W. J.: Representations
, and Berenfeld, M. M.: scr pertur- of second order charge overlap effects in
bation theory and intermolecular inter- intermolecular forces, 1045
actions, 555 Burden, F. R.: An extended Hartree—Fock
Beebe, N. H. F., and Lunell, S.: A pro- method using corresponding orbitals:
jection operator method for orbital basis application to lithium hydride, 647
variation, 1149 By*-s Brown, W.: see Certain, P. R., 131
Benesch, R.: On the determination of radial : see Razi Naqui, K., 271
electron-electron distribution functions,
181 Carbé, R.: Generalized Rayleigh-Schré-
Berenfeld, M. M.: see Basilevsky, M. V. 23, dinger perturbation theory, 609
555 : see Arnau, C., 843
Berlin, A. A., Vinogradov, G. A., and Certain, P. R., and Byers Brown, W.:
Ovchinnikov, A. A.: On the nature of Branch point singularities in the energy of
paramagnetism in macromolecules with the delta-function model of one-electron
conjugated C=C bonds, 263 diatoms, 131
Bersuker, I. B., Budnikov, S. S., and Chacon, O.: see Matzke, P., 407
Leizerov, B. A.: Qluasi-relativistic ap- Cherepanov, V. I., Shchetkov, A. A., Far-
proximation in the scr—mo-LcAo method, berov, D. S., and Men, A. N.: Group-
849 theoretical methods for determining per-
Berthier, G.: see Millié, P., 155 mitted terms of the electronic states of
Bhattacharya, A. K., Sengupta, S., and polytatomic molecules and complexes in
Mukherji, A.: Coupled Hartree-Fock Mo and ux schemes of calculation. II, 93
1183
1184 AUTHOR INDEX

Claverie, P.: see Ahlrichs, R., 1001 —, and Zeroka, D.: Theoretical
Clementi, E., and Routh, A.: Study of the studies of diamagnetic properties of the
electronic structure of molecules. XV. hydrogen molecules ion. II. Effect of
Comments on the molecular orbital varying internuclear separation, 663
valency state and on the molecular orbital Gilles, J.-M. F., and Philippot, J.: Internal
energies, 525 symmetry groups of non-rigid molecules,
Clinton, W. L., and Massa, L. J.: The cusp 225
condition: constraint on the electron Gora, E. K.: On formulas in closed form for
density matrix, 519 Van Vleck expansions, 681
Corio, P. L.: On the representations of the Grudzinskas, J. J.: see Jucys, A. P., 455
rotation group, 289 Guest, M. F., and Hillier, I. H.: Localized
Csizmadia, I. G.: see Robb, M. A., 367 orbital calculations of the bonding in
———-: see Kari, R. E., 401 S$O}-, SO,F,, CLO,F and SOCL,, 967

Daudey, J. P., and Diner, S.: pctton. Per- Hameka, H. F.: see Liebmann, S. P., 1067
turbative configuration interaction using Hankins, D.: see Klein, D. J., 1011
localized orbitals and numerical inte- Harris, F. E.: see Guest, M. F., 967
gration. I. Numerical integration tech- Hosoya, H.: Studies on Rydberg orbitals.
niques for the calculation of Hamiltonian IV. Basic formulas for one-electron per-
matrix elements between localized orbi- turbation calculation of molecular Ryd-
tals, 575 berg excited states, 801
Davison, S. G., and Tan, W. K.: Two- Huzinaga, S.: see Arnau, C., 843
electron theory of non-interacting surface
and impurity states, 549
Deal, W. J.: The long-range interaction Jucys, A. P., and Grudzinskas, J. J.: The
between two hydrogen atoms, 596 general scheme of using non-orthogonal
Diner, S.: see Daudey, J. P., 575 radial orbitals in a complex electronic
Duben, A. J.: Examination of the semi- configuration of the atom, 455
classical theory of circular dichroism, 787 , Naslénas, E. P., and Zvirblis, P. S.:
The general theoryof the extended method
Ebbing, D. D.: see Lin, T. K., 297 of calculation of atomic structures, 465
England, W.: One-center Coulomb, two-
center hybrid and two-center Coulomb Kapoor, K. L.: see Mitra, R. P., 387
integrals over stp functions, 509 Kari, R. E., and Csizmadia, I. G.: Gaussian
wave functions for CH, and NHj, 401
Farberov, D. S.: see Cherepanov, V. I., 83 Katriel, J.: The spherical limit of H{: a
, and Men, A. N.: On the trans- symmetry dilemma, 541
lation between mo and HL descriptions of Kiselev, A. A.: see Petelin, A. N., 701
co-ordinate compounds, 613 Klein, D. J., Hankins, D., and Kramling,
, Mirofanov, V. YA., and Men, A. R. W.: Simple construction of point
N.: On the use of Rayleigh-Schrédinger group degenerate wave functions, 1011
perturbation theory for the calculations of Kolos, W., and Les, A.: Modified electron
interatomic and intermolecular exchange model for calculation of the interaction
interactions, 1057 energy of rare gas atoms, 1101
Gallup, G. A.: The n-electron problem and Kramling, R. W.: see Klein, D. J., 1011
matrices representing the symmetric Kuprievich, V. A., and Shramko, O. V.:
groups, 761 The mc scr theory: method of one-
Valence-bond calculations and electron Hamiltonian, 327
matrix elements between two tableau
functions of non-orbitals, 899 Labarre, J.-F., and Leibovici, C.: Structure
Garrett, T. B., and Zeroka, D.: Theoretical electronique des complexes acide-base de
studies of diamagnetic properties of the Lewis. I. Structure electronique et con-
hydrogen molecule ion. I. Approximate formation moleculaire des molecules
variation—perturbation calculation, 651 F,P-BH, et F,HP-BHs,, 625
 AUTHOR INDEX 1185

Larsson, S., and Smith, Jr., V. H.: Natural some substituted benzenes. I. Monosub-
spin orbitals and geminals for the lithium stitutions, 47
2§ ground state, 1019 Mitra, R. P., and Kapoor, K. L.: Effect of
Laskowski, B., and Van Leuven, P.: Theta- methyl and hydroxyl] substituents on the
function overlap approximation applied m-electronic spectra and ionization poten-
to the energy of cyclic polyenes, 193 tial of p-benzoquinone, 387
Leibovici, C.: see Labarre, J.-F., 625 Mitrofanov, V. YA.: see Farberov, D. S.,
Leizerov, B. A.: see Bersuker, I. B., 849 1057
Les, A.: see Kolos, W., 1101 Moitra, R. K., and Mukherjee, P. K.: Self
Levine, R. D.: see Taylor, W. J., 449 consistent calculation of dynamic multi-
Lévy, B.: see Millié, P., 155 pole polarizabilities and excited state
Liebmann, S. P., and Hameka, F. H.: wave functions of open shell ions: Li
Derivation of the helium Hartree—Fock sequence, 211
orbitals from the resolvent of the hydro- Monkhorst, H. J., and Harris, F. E.: Ac-
gen atom, 1067 curate calculation of Fourier transform of
Lin, T. K., and Ebbing, D. D.: A separated- two-center Slater orbital products, 601
electron pair study of the electronic Mukherjee, P. K.: see Moitra, R. K., 211
structure of the Li,O molecule, 297 Mukherji, A.: see Bhattacharya, A. K., 337
Locqueneux, R.: Théorie quantique des
phénoménes de biréfringence electrique Nanda, D. N., and Narasimhan, P. T.:
et magnétique des molécules, | Unrestricted Hartree-Fock calculations
Ludefia E. V.: The delocalization correction of spin densities with orthogonalized
in the model of loges, 1157 atomic orbitals: proton and 'C hyper-
: see Sanchez, M., 1113 fine splittings in some pi hydrocarbon
Lunell, S.: see Beebe, N. H. F., 1149 radicals, 819
Narasimhan, P. T.: see Nanda, D. N., 819
Naray-Szabé, G.: Decoupled Hartree—
Martensson, O.: see Aiméf, J., 491 Fock methods. II. Calculations for
Massa, L. J.: see Clinton, W. L., 519
atoms with orthogonalized orbitals, 779
Mathur, S. C., and Singh, J.: Molecular Naslenas, E. P.: see Jucys, A. P., 465
electronic structure of metal phthalo-
cyanines, 57 Ovchinnikov, A. A.: see Berlin, A. A., 263
, and Singh, J.: Molecular orbitals
of zinc phthalocyanine, 747 Partridge, R. H.: Bond exciton model of
Matzke, P., Chacon, O., Sanhueza, E., and alkenes and diene polymers, 167
Trsic, M.: Comparison of several ex- Petelin, A. N., and Kiselev, A. A.: The
pansions in the calculation of static Renner effect in four-atomic molecules,
electric dipole z polarizability of con- 701
jugated molecules by perturbation theory. Philippot, J.: see Giles, J.-M. F., 225
The ground and the first excited singlet Polak, R.: Optimum hybrid orbitals in
states, 407 localized orbitals, Il. Degenerate case,
Meath, W. J.: see Singh, T. R., 201 1077
: see Riera, A., 501
———-: see Ali, M. K., 949 Rabinowitz, J. R., and Rein, R.: Calcula-
: see Bukta, J. F., 1045 tion of molecular quadrupole moments
Men, A. N.: see Cherepanov, V. I., 83 and a demonstration of the importance of
: see Farberov, D. S., 613, 1057 overlap densities in the theory of poly-
Millié, P., Lévy, B., and Berthier, G.: All atomic moelcules, 669
electron calculations of open-shell poly- Rai, D. K.: see Mishra, P. C., 47
atomic molecules. III. Perturbation Ratner, M.: sppa method for two-particle
treatment of the spin polarization in vinyl Green’s function of minimum-basis Hg,
and methyl radicals, 155 1165
Mishra, P. C., and Rai, D. K.: Variable Razi Naqvi, K., and Byers Brown, W.: The
electronegativity scF-mo calculations on non-crossing rule in molecular quantum
the electronic structure and spectra of mechanics, 271
1186 AUTHOR INDEX

Rebane, T. K.: see Braun, P. A., 639 Sperber, G.: The computation of density
Reid, C. E.: A simplified proofof atheorem matrices in the co-ordinate representation,
about group representations, 383 III. Electron density and correlation in
Intermediate Hamiltonians for the the ground states of H, and the Hg ring
lithium atom, 793 system within some approximations of the
Rein, R.: see Rabinowitz, J. R., 669 simple LcaAo type, 881
Riera, A., and Meath, W. J.: Gaussian Steinborn, E. O., and Ruedenberg, K.:
representations of charge overlap effects Molecular one-electron integrals over
in intermolecular forces, 501 Slater-type atomic orbitals and irregular
Robb, M. A., and Csizmadia, I. G.: solid spherical harmonics, 413
The generalized separated electron pair
model. III. An application to three local- Tan, W. K.: see Davison, S. G., 549
ization schemes for CO, 367 Tanaka, K.: On the electronic structure of
Roby, K. R.: On the theory of electron the planar ethylene, 1087
correlation in atoms and molecules. II. Taylor, W. J., and Levine, R. D.: On the
General cluster expansion theory and the validity of Hamilton—Jacobi mechanics
general correlated wavefunctions method, in the mean in quantum mechanics, 449
101 Trisc, M.: see Matzke, O., 407
Routh, A.: see Clementi, E., 525 Truhlar, D. G.: Vibrational matrix ele-
Ruedenberg, K.: see Salmon, L. S., 347, ments of the quadruple moment functions
353 of H,, N, and CO, 975
see Steinborn, E. O., 413 Tung, E. W., and Sanders, W. A.: Simple
perturbation and perturbation—variation
treatments of the Isg and 2pu states of Hj,
Sack, R. A.: An alternative formalism for 717
the method ofintermediate Hamiltonians,
989 Ukrainsky, I. I.: Electronic structure of
Salmon, L. S. and Ruedenberg, K.: A long cumulene chains, 473
quadrupolar expansion for rj, 347
———— , and Ruedenberg, K.: An expan- Van Der Lugt, W. Th. A. M.: Molecular-
sion for four-center integrals over Slater- orbital calculations on transition-metal
type orbitals, 353 and ligand orbitals, 859
Sanchez, M., and Ludefia, E. V.: Loge Van Levven, P.: see Laskowski, B., 193
localization analysis of the methane Vetchinkin, S. I., and Bachrach, V. L.: The
molecule, 1113 Green’s functions of the Schrédinger
Sanders, W. A.: see Tung, E. W. 717 equation for the simplest systems, 143
Sanhueza, E.: see Matzke, P., 407 Vinogradov, G. A.: see Berlin, A. A., 263
Sannigrahi, A. B.: Some remarks on the
core resonance integral as used in the semi- Whitton, W. N.: The optimized Kato
empirical z-electron calculations, 281 lower bound for the convergence radii of
Sengupta, S.: see Bhattacharya, A. K., 337 Rayleigh—Schrédinger perturbation series,
Shchetkov, A. A.: see Cherepanov, V. I., 1173
83 Woodward, M.R.: A perturbed generalized
Shramko, O. V.: see Kuprievich, V. A., 327 eigenvalue equation for the hydrogen
Simons, J.: The use of explicitly corre- molecular ion, 911
lated, partially anti-symmetric wave
functions in atomic and molecular calcu- Yokoyama, H.: Heitler-London descrip-
lations, 439 tion of H, and LiH with variable orbital
Singh, J.: see Mathur, S. C., 57, 747 exponents, 1121
Singh, T. R., Bukta, J. F., and Meath, Young, R. H.: New proof of the minimum
W. J.: Long range interaction energies principle for excited states, 593
using Gaussian basis sets and a one-
center method, 201 Zeroka, D.: see Garrett, T. B., 651, 663
Smith, Jr., V. H.: see Larsson, S., 1019 Zvirblis, P. S.: see Jucys, A. P., 465
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. VI, 1187-1190 (1972)

Subject Index, Volume VI

Alkenes, 167 Decoupling of the electronic interaction
Alkyl halides and alkanes, 945 term, 779
All electron calculations, 155 Delocalization, 1157
Alternant hydrocarbon radical ions, 819 Del Re’s method, 935
Alternative formalism for intermediate Delta-function model, 131, 1001
Hamiltonians, 989 Density matrices, 881
AMO method, 486 Determinantal functions, 899
Angular momentum, 289 d <» h isomorphism, 920
Antisymmetric wave functions, 439, 455 Diatoms, 131
Asymmetry parameter, 319 Diatomic molecules, 520
Atomic and molecular calculations, 439 potential energy, 977
integrals, 181 Diene polymers, 167
Difference density, 496
Basis functions for quantum chemical calcu- Dimension, 383
lations, 509 Dispersion energies, 1045
Bopp geminals, 1019 interaction, 639
Boys and Foster method, 967 Dynamic multipole polarizabilities, 211
Branch point singularities, [31
Breakdown of the pairing theorem, 819 Effective electron model, 1101
Ehrenfest’s theorem, 449
Cation and anion radicals of alternant Eigenfunction ofthe total spin operator, 761
hydrocarbons, 819 Eigenspace, 843
Cation—anion anomaly, 819 Electric field gradient, 318
Calculation of atomic structures, 465 Electron correlation, 101
Canonical transformations, 478, 681 density and correlation, 881
Chain boundary effect, 477 density matrix pair, 890
Charge-induced dipole energy, 501 Electronic states, 83, 919
Charge overlap effects, 1045 structure and spectra, 47
transfer, 493 structure of molecules, 525, 1087
transfer spectra, 859 wave functions, 1113
Circular dichroism, 787 Electrostatic equilibrium, 522
Completely loge localized model, 1114 Energy transfer, 167
Complexes acide-base de Lewis, 625 -localized orbitals, 1037
Configuration interaction, 368 Ethane, 249
Configuration of the atom, 455 Ethylene molecule, 1087
Conformation moléculaire, 625 Even-tempered orbitals, 1152
Conjugated molecules, 407 Excited state wave functions, 211
Constraint, 519 Exciton, 167
Convergence radius, 1001, 1173 Extended Hartree—Fock method, 473
Core resonance integral, 281 Hiickel method, iterative, 491, technique
Corresponding orbitals, 647 747
Coupled Hartree-Fock calculation, 337
Cumulenes, 473 Feasible perrotations, 225
Cusp conditions, 519, 1021 Feynman-Goldstone technique, 23
Cyclic polyenes, 193 Floating one centre perturbation treatment,
Cyclooctatetraene, 249 949
1187
1188 SUBJECT INDEX

Four-center integrals, 353 Interatomic and intermolecular exchange

Fourier transform of two-center orbital interactions, 1057
products, 601 Intermolecular forces, 501, 1045
F,P.BH, et F,HP.BHg, 625 interaction problem, 555
interactions, 23, 700
Inverse interelectronic distance, 347
Gaussian basis sets, 201 Irreducible representations, 289
charge overlap effects, 501 of a finite group, 925
-type orbital, 1151 of the symmetry groups, 925
wave functions for CH, and NH3, 401 Irregular solid spherical harmonics, 413
General cluster expansion theory, 101 Isodynamic operators, 225
correlated wave functions method, 101 Iterative extended Hiickel approach, 491
Generalized eigenvalue equation, 911
Rayleigh—Schrédinger perturbation Kato lower bound, 1173
theory, 609 Krawtchouk’s orthogonal polynomials, 289
Graphical technique, 23 Kugelgruppe, 314
Green’s functions, 143
Ground state, 401
LCAO-MO Calculations, 967
energy, 479, 911
Li, 211
Group algebra, 762
Lie group theory, 683
representations, 383, 725
LiH molecule, 1121
theory, 313
Linear combinations, 465
conjugated polymer molecules, 263
Hamilton—Jacobi equation, 450 Li,O molecule, 297
mechanics, 450 Lithium hydride, 647
Hard core approximation, 801 25, 1019
Hartree—Fock calculations, 1011 Localization, 1113
method, 1067 Localized molecular orbitals, 368
Heavy-atom molecular systems, 850 orbital calculations, 967
Heith--—-London method, 93 Loge, 1113
description, 1121 localized model, 1157
Helium Hartree—Fock orbitals, 1067 Lone pair electrons, 1077
He sequence, 337 Long range interaction energies, 201, 596
H, molecule, 1121 Lower bound, 131, 1024
Hj-like molecule, 950
spherical limit of, 541 Mathematics of implicit functions, 132
H, ring system, 881 Matrix elements, 899
Hiickel method, 473 operators in closed form, 681
Hydrogen atom, 596 Mc ScF theory, 327
molecular ion, 911 Metal phthalocyanines, 57
molecule, 882 Methane molecule, 1113
molecule ion, 663, 651 Method for polyenes, 473
Hydrogenic orbital, 801 Methyl and hydroxy] substituents, 387
Methyl boron difluoride, 249
Minimum principle for excited states, 593
Icosahedral molecules, 919 Model of loges, 1157
Ikosaedergruppe, 314 Molecular electronic structure, 57
Impurity spin states, 549 one-electron integrals, 413
Integrals over sto’s with the Fourier con- orbital calculations, 859
volution method, 602 orbital energies, 525
Interaction energy, 1101 orbitals, 520
 SUBJECT INDEX 1189

orbital valency state, 525 Pi hydrocarbon radicals, 819

quadrupole moments, 313, 701 Polarizability, 639
Rydberg states, 801 Polarization expansion, 131, 1173
structure and spectra, 47 Potential energy curves, 271
Molecules and impurity complexes, 83 Projection operator, 1149
Multipole moments, 669 Proton and !8C hyperfine splittings, 819
Pyridine and pyridinium ion, 491
Natural analysis, 1022 Pyrrole and pyrrole anion, 491
orbitals, 368, 1011
spin geminals, 1019 Quadrupolar expansion for rj, 347
spin orbitals, 1019 Quadrupole moment functions, 977
n-electron problem, 761 moments, 669
Nitrogen molecule, 519 moment tensor, 314
Non-crossing rule, 281 Quasi-homopolar low-lying triplet and
Non-expanded _ charge-induced dipole singlet levels, 265
energy, 501 Quasi-relativistic approximation, 849
dipole-dipole dispersion energy, 501 electronic structure calculations, 849
dispersion energies, 1045
Non-orthogonal orbitals, 899
radial orbitals, 455 Radial electron—electron distribution func-
Non-rigid molecules, 225 tions, 181
Nuclear quadrupole resonance, 313 integrals, 181, 465
Numerical integration techniques, 575 Radii of convergence, 131
Rare gas atoms, 1101
One-center Coulomb integrals, 510 Rayleigh—-Schrédinger perturbation theory,
One-electron Hamiltonian, 327 125, 1057
perturbation calculation, 801 series, 1173
theory of diatomic cyrstals, 549 Reduced density matrices, 1021
Open-shell polyatomic molecules, 155 Relativistic analogue to the closed shell
Optical rotation, 787 systems, 849
Optimization calculation, 1121 corrections, 849
Optimized lower bound, 1173 effects, 849
Optimum hybrid orbitals, 1077 Renner effect, 701
Organic polymer chains, 473 Representations of the rotation group, 289
Orthogonalized atomic orbitals, 81 Representation theory of symmetric groups,
761
Padé approximant, 129 Restricted Hartree-Fock method, 473
Paramagnetism, 263 Rotation matrices, 290
Partial wave perturbation theory, 949 Rotations, 681
Pauli’s principle, 716 Russell—Saunders terms, 920
p-benzoquinone, 387
Perturbation, 717 Scale factors, 522
series, 131 scr theory, 843
theory, 23, 407, 1001, 1157 Schrédinger equation, 143, 450
variation, Hj, 717 Selection rules, 329
Perturbative configuration interaction, 575 Self-consistent perturbation theory, 555
Phase-space, 681 polarization propagator method, 1165
Phénoménes de biréfringence electrique et Semi-empirical version, 555
magnétique, | Separated electron pair model, 297, 367
Phosphorous pentafluoride, 249 Sequence of metal and ligand orbitals, 859
m-electron, 473 Shockley states, 551
calculations, 281 Sigma—pi parameters, 819