INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL.

XXXI, 993-995 (1987)

Author Index to Volume XXXI

Abdou, M. M. Sec Abu-Etittah, R. H., 855 Clancy, P. L. See Kumar, D., 327
Abu-Eittah, R. H. Colle, R.
. M.; Abdou, M. M.: —; Fortunelli, A.; Salvetti, O.: A Mixed Basis Set
* Studies on Some Phen: ylethylamine Drugs: of Slater and Gaussian Functions. Integrals with
Molecular Orbital Calculations, 855 Modified Gaussian Functions, 893
Adamowicz, L. Cook, D. B.
- ; Bartlett, R. J.: MBPT and Coupled Cluster Orbital Energies: The Aufbau iple and
Calculation on the Neon Atom with Numerical Koopman’s Theorem in the UHF Method, 251
173 Coxeter, H. S. M
A or i to Colored Symmetry, 455
Review we “Comparison of Ab Initio Quantum
Chemistry with Experiment for Small runamachandran, : Chiral-Achiral
Molecules. The State of the Art”, 325 ” Molecular Coupling: The Effect on the Chiral
Allan, M. Partner,
Some Recent Experiments on Inelastic Electron- Czermihski,
Molecule Collisions at Low Energies, 161 Intermolecular Interactions: aay of Results
Angyan, J. G. See Nagy, P., 927 Obtained for Small Dimers
by Claverie’s Method, 64!

Bacskay, G. B.
—+; Bryant, G.; Hush,N. S.: Hole Localization and
Broken S$ try: A Theoretical Study of Core w. J. M. O., 871
Electron in the Li , 471 G. See Ci J., 287
Badenhoop,J. See Schatz, G. C.,
Banerjee,
—; Jensen, J. O.:
Derivatives, 3 Eaker, C. W. See Schatz, G. C., 57
See Ishikawa, Y., 329 Elander,N
Bart R. J. See
See Adamowicz, L ., 173 Resonances in Nuclear, Atomic, and Molecular
—_— Introduction with Some Examples,
ey M.; Stevens, W. J.: Cation Binding
” Effect Imidazole Tautomerism, 405 —; See P., 135
M.-T. B., 489
Evanetbeti S.;
§ Palmieri, P.: Some Iterative El-Issa, B. D.
Techniques for Large c1 Matrices. I. Excited —; Makhyoun, M. A.; Salsa’, B. A.: A Molecular
Eigenvalues, 66 Orbital Study of cis and trans
—+; Evangelisti, S.; Palmieri, P.: Some Iterative
Techniques for ¢ CI Matrices. II. Singular Engdahl, E.
Systems of Linear Equations, 673 Engelking,P.
—; Vaida, V.: Symmetry Effects in the Electronic
as ; Palma, A.; Lépez-Bonilla,J.L.: Matrix Elements Spectrum Ammonia at Low 73
for the Morse Potential Using Ladder A. R.
Operators, 243 —; Natiello, M. A.; Héghede, M.; dahl, E.;
emg Jr., R. C. See Ishikawa, Y., 329 Brandas, E.: Association of Bound States of the
Boga, R. Coulomb Potential with Resonances of
Inclusion of Relativistic Effects into ZDO Methods. yg Potential Perturbed by a Barrier, 841
LA i Relativistic CNDO/1, 941 Epstein,S
Brandas, Stationary Propertiesof 8E/8R, 425
Introduction to the Concept of Resonances, 699 Eve S. See Bendazzoli, G. L., 633
—; See Engelmann, A. R., 841 Bendazzoli, G. L., 67. 3
—; See Istedt, P., 755
Brown, F. B. See Shavitt, I., 507
Bryant, G. See Bacskay,
G. B., 471
Burton, P. G. See Shavitt, I. 507
Facelli, J. C.
—; Grant, D. M.; Michl, J.: Sue of Go ene
Bond Contributions to the Shieh ding
Chandler, G. S. See Gould, M. D., 535 Tensors in the Local Bond Frame, 45
Chung, K.-M. See Schuch,D., 69: Fortunelli, A. See Colle, R., 893
Cioslowski, J. Francisco, E.
Algebraic Structure Count of Rotagraphs, 605 —; Seijo, L.; Pueyo, L.: Basis Sets Generation:
—; A Unified Theory of the Stability of Benzenoid Relation Between Adamowicz’s and
Hydrocarbons, 581 Overlap Method, 279
J. Froelich,
; Del Re, G.: A. Ge —; Sangfelt, E.; Weiner, B.: Implementation of the
Complex Coordinate Method for Resonances
Eigenvalues as a Difficult Problem in Number and Photoionization Cross Sections by Means
Theory, 287 of Matrix Element Extrapolation, 823
D. A. Futrell, J. H.
— ; Schaefer III, H. F.: Fluorine Peroxide (FOOF) Crossed-molecular Beam Studies of the State-to-state
A Continuing Problem Ly Normally i Reaction Dynamics of Transfer at Low
Theoretical Methods,4 and Intermediate Energy, 1

© 1987 John Wiley & Sons, Inc.

994 AUTHOR INDEX

Garrett,B. C. Krauss, M. See Basch, H. 405

—; Truhlar, D. G.: Reaction Rates for O+HD — edt, P.
OH +D and O+ HD OD +H, 17 —; Elander, N.; Briandas, E.: Resonances in
Electron- Molecule Scattering. A Proposed
agy, A.: Generalized Hellmann-Feynman Model in Terms of S Matrix Poles and
in the Xa Method, 639 Associated Generalized Quantum Numbers, 755
Gordon, M. S. D.
; Truhlar, D. G.: Correlation Balance in Basis ; Klasinc, L.; Clan
ay P. L.; McGlynn, S. P.:
Sets for Electronic Structure Calculations, 81 Erratum to “Pu Laser Oftogalanic
Goscinski, O. Spectroscopy of Xenon in RF Discharge”, 327
Introduction, 697
M. D.
—; Chandler, G. S.: Bases for the Irreducible
Representations of O(3) Symmetry Adapted to Lam, M.-T. B.
a Crystallographic Point Group. $35 —; Elbert, S. T.; Ruedenberg, K.: Generation of a
Full Active Confi,- ws Space Basis in Terms
oon D. L.: Excitation Energies, Oscillator of Symmetry- and Spin-Adapted
Strengths, and Frequency Dependent Orbital Products, 489
Polarizabilities of Be: Comparison of TDHF, EOM L’Huillier,A
(Second Order), and MCTDHF, 99 Jénsson, Wendin, G.: Multiphoton
Grant, D. See Facelli, J. C., 45 Ionization of Many-electron Atoms, 833
Gready, J. E. Lim, T.-K.
Analysis of Inter-ring Coupli Effects in N- Waller- Hartree Spin Eigenfunctions,
heterobicyclic 7-Systems ing a Structural 1
Definition of Aromaticity, 36 J.
Guseinov, 1. 1. —; Vessal, B.: Reactive Scattering in Hyperspherical
Unified Analytical Evaluation of the Two-center Coordinates, 65
Coulomb and Hybrid Integrals Over Slater-type witz, K. B. pe Sets, P. G., 847
Orbitals, 565 J.L. See Berrondo, M., 243

; Pueyo, L.: Core Projection Effects in Atomic

Frozen-core Calculations: A Numerical
Hall, G. G. Analysis, 975
Diabatic Surfaces Which Permute into One Another,
383
—; See Smith, C. M., 685
Hall, L. H. R. G. A. R.
—; Orchard, B. J.; Tripathy, S. K.: The Structure —; Simpson, R. W.: Valence-Bond Calculationss on
and Properties of Flavins: Molecular Orbital N, and Isoelectronic Species, 463
Study Based on Totally Optimized Geometrics. Makhyoun, M. A. See El-Issa, B. D., 295
I. Molecular Geometry Investigations, 195 Malrieu, P. See Sanchez-Marin, J., 903
—; Orchard, B. J.; Tripathy, S. K.: The Structure Maslen, See Mclsaac, K.., 361
and Properties of Flavins: Molecular Orbital
Study Based on Totally Optimized Geometries. On the Conntbesten of A. C. Hurley to Theoretical
II. Molecular Orbital Structure and Electron
Distribution, 217
Hamed, M. M. See Abu-Eittah, R. H., 855 —; Day, O. W.: The Extended Koopmans’ Theorem
Harcoart, R. D. Fock Operator, 871
Bohr Orbit Theory Revisited. II. Energies for 1S, Maynau, D. See Sanchez-Marin, J., 903
2P, 3D, and 4F States of Helium, 445 McGlynn, S. P. See Kumar, D., 327
Head, A. K. See Hurley, A. C., 34 Mclsaac, K.
©: See Engelmann, ‘A. R., 841 —; Maslen, E. N.: Exact Wave Functions for Few-
arg Particle Systems: The Choice of Expansion for
ead, n K.: Explicit Galois Resolvents for Coulomb Potentials, 361
Sextic Equations, 345 Melin, A.
Hubaé, I. See Svréek, M., 625 Intertwining Methods in the Theory of Inverse
Hush, N. S. See Bacskay, G. B., 471 Scattering, 739
Michl, J. See Facelli, J. C.,
Murray, J. S.
; Politzer, P.: A ew utational Study of Some
Y. Isomerization ria and Their Possible
—; Baretty, R; Binning, Jr., R. C.: Erratum to Relation to Viny Pohlonde Carcinogenicity, 569
“Gaussian Basis for the Dirac-Fock Discrete
Basis Expansion Calculation”, 329
Nagy, A.
Ab Initio Ex e-Correlation Parameter in the
Jensen, J. O. See Banerjee, A., 3 Xa Method, 269
Jénsson, L. See L’Huiller, A., 833 —; See Gaspar, R., 639
Nagy, P.
—; Angyan, J. G.; Naray-Szab6, G.; Peinel, G.:
Molecular Electrostatic Fields from Bond
Kaufman, J. J. Fragments, 927
Symposium Note: More New Desirable Naray- ~~» G. See Nagy, P., 927
Computational Strategies for Ab Initio Natiello,M. A. See Enge mann, A. R., 841
Calculations on Large Molecules, Clusters, Nesbet,
Solids, and Crystals, 179 Electron Pair Correlation in Atoms and Molecules,
Klasinc, L. See Kumar, D., 327
 AUTHOR INDEX 995

Obcemea, C. H. Shavitt, L
Free Energy and Dispersion Forces via Response ; Brown, F. B.; Burton, P. G.: Configuration
Functions, 113 ” Selection and Extrapolation In Multireference
Odiot, Ss. Configuration Interaction Calculations: The
—; Peyrard, M.; Schnur, J.; Oran,E.: Erratumto Example, 507
der Waals Complex as a Benchmark
“Molecular Theory and Cooperative ample
Mechanism of Shock Waves-induced Shepard,
ee in Energetic Molecular Crystals”, Geometrical Derivative Evaluation with
1 unctions, 33
Y.
Introduction, 333 Rotational Decoupling of Vibrational Modes due to
; Introduction to “Workshop on the Interface Rotational Excitation: Application to a Model
” Between Electronic Structure and of the HDO as lotions, 119
Dynamics”, 1 Siedentop,H. K. H
Oran, E. See Odiot, S., 331 On the Localization of Resonances, 795
B. J. See _ L. H., 195 Simpson, R. W. See MacLagan. R. G. A. R., 463
Sjéstrand, J.
Smith, C: M.and Microlocal Analysis, 733
ith,
—; Hall, G. G.: 685
Palma, A. See Berrondo, M., 243 Stevens, W.J. See , H., 40:
Palmieri, P. See Bendazzoli, G. L., 663
—; See Bendazzoli, G. L., 673 —; Hubaé, L.: Unitary Transformation on the Model
Peinel, G. See Nagy, P., 927
eee, M. See Odiot, S., 331 ersions of Quasi ~" Many ly
itzer, P. See Murray, J. S., 569 Perturbation Theory,6:
Pueyo, L. See Francisco, E., 279
See Luafia, V., 975

Taylor,
H. S.
Rabinowitz, J. R. Richard,A. M., 309 Cater ant of Chane,
Radom, N. L. See Riiggs, V., 393
Ratner, M. A.
Review of “Chemical plications of Ultrafast Integr:Pr in Beyond-Hartree- Fock
we ” by R. Fleming, 989 21
Tewari, R.
J. R.: Modified Molecular Charge Theoretical Studies on Conformational Preferences
Similarity Indices for Choosing Molecular of Modified Nucleic Acid Base N®°-(N-
Analogues, 309 glycylcarvonyl) ay 611
Rie
—"
N. ¥.
iom, L.: The 3-21 *) Basis Set: An
T. See Crai "
—; See Hall, L. H., 217
P., 417

Econ mical Polarized is Set for Ab Initio

mg on Nitrogen-Containing Molecules, 393 Truhlar, D. G. See Garrett, B. C., 17
Reeve —; See Gordon, M. S., 81
Electron Correlation Described by Extended
Geminal Models: The EXGEM4 and EXGEMS
Models, 951
Po
K. See Lam, M.-T. B., 489 Vaida, V. See Engelking, P. C., 73
Vessal, B. See Linderberg, J., 65

Salsa’, B. A. See at B. D., 295

Salvetti, O. See Colle, R., 893
Sanchez-Marin, J. Weiner, B. See Froelich, P., 823 ‘
—; Malrieu, J. P.; Maynau, D.: Approximate Wendin, G. See L’Huiller, A., 833
solutions of Heisen Hamiltonians, 903
elt, E. See Froelich, P., 823
SchaeferAg: H. F. See Clabo, Jr., D. A., 429
Yarkony, D. R.
K.; Eaker, C. W.: The Formation On the Quenching of Li(?P) by HCl: Nonadiabatic
of Highly cited
“nd in the Reaction Hj (v)+ Effects, 91
H,— Hj; Yeager, D. L. See Graham, R. L., 99
Schna?, J. SceOdiot,S.,331
Schuch, D
— ; Chung, K.-M.: Erratum to “From Macroscopic
Irreversibility to Microscopic Reversibility via
a Nonlinear Schrédinger-type Field Equation”, Review of‘“Conceptual Quantum Chemis’
695 and Applications”, 693
Seijo, L. E., 279
Erratum to “Butadiene and Benzene #-Electron SCF
: The Peri oy otin Aromatic Theory,a in the Bond Orbital Resonance
Approach”, 991
Force Field Examination, 847 ules in Alternant Systems, 591
|
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XXXI, 997-998 (1987)

Subject Index to Volume XXXI

Ab initio calculations, large molecules, 179 Flavins, molecular orbital structure, 217
Ab initio studies, 393 Flavins, structure, 195, 217
A. C. Hurley, and theoretical chemistry, 339 Fluorine peroxide (FOOF) molecule, 429
Adamowicz method, basis sets generation, 279 Free energy forces, 113
Alternant systems, 591 Frequency dependent polarizabilities, 99
Ammonia, symmetry effects in electronic spectrum, Frozen-core calculations, 975
73
Aromaticity, 369
Aromaticity, and inter-ring coupling effects, 369
Aromatic hydrocarbons, 847 3-21G(N*) basis set, 393
Aufbau principle, 251 Galois resolvents, 345
Gaussian functions, 893
Guanine, 569

Balanced basis sets, 81

Basis sets generation, 279 (H,)2 van der Waals a 507
Bay region theory, 847 Hartree-Fock equation, 871
Benzenoid hydrocarbons, stability, 581
Heisenberg Hamiltonians, 903
Beyond-Hartree-Fock calculations, 521 Hellmann- Feynman theorem, 639
orbit procedure, modified, 445 Lg excited Hj , formation, 57
Hole localization, 471
Hyperspheres, 65
Hyperspherical coordinates, 65
3 C chemical shielding, 45
Carcinogenicity, vinyl chloride, 569
Charge transfer reactions, 133
Chiral-achiral molecular coupling, 417 Imidazole tautomerism, 405
Cl derivatives, 33 Imidazole tautomerism, cation binding effect, 405
cis diaminodichloroplatinum(II), molecular orbital Improved canonical variational transition state
study, 295 theory, 17
Claverie’s method, 649 Independent energy derivatives, 3
CNDO/1 method, 941 Individual gauge for localized orbitals (IGLO) bond
Colored symmetry, 455 contributions, 45
Complex coordinate method, 823 Integral processing, 521
Configuration interaction (CI) space X,, 591 Intermolecular interactions, 649
Configuration interaction (C1) matrices, 663, 673 Inverse scattering, 739
Configuration interaction (C1) methods, and FOOF Ion molecule reactions, state-to-state reaction
molecule, 429 dynamics, 133
Core electron ionization, 471
Core-projection schemes, 975
Coulomb potentials, 361, 841
Coulomb potential, bound states, 841 Koopman’s theorem, 251
Coupled cluster correlation energies, 173

Linear equations, systems, 673

5E/8R, stationary properties, 425
Diabatic energy surfaces, 383
Diatomic coupled cluster method, 173
Dirac—Fock calculations. 941
Discrete spatial symmeuries, 3
Dispersion forces, 113
Double antisymmetrized Wigner matric basis, 187
Eigenvalue computation, 663
Eigenvector computation, 663
Electron correlation, 951
Electron-molecule collisions, 161
Electron-molecule scattering, 755
Electron pair correlation, 435
Electronic excitation energies, 99
Electronic structure calculations, 81
Electronically excited atoms, quenching, 91
Exact few-particle wave functiors, 361
EXGEM4 model, 951
EXGEMS model, 951
Extended geminal models, 951
Extended Koopmans’ theorem, 871
Maximum overlap method, basis sets generation,
279
MBPT correlation corrections, 173
MCSCF energy derivatives, 33
Metals, surface energy, 287
Metals, surface energy and Coulson, 287
Microlocal analysis, 733
Mixed basis set, 893
Modified Gaussian functions, 893
Modified nucleic acid base, 611
Molecular analogues, 309
Molecular charge similarity indices, 309
Molecular electrostatic fields, 927
Molecular electrostatic potentials, bond fragment
method, 927
Molecular orbital calculations, 855
Molecular orbitals, 927
Molecular orbitals, symmetry- and spin-adapted
antisymmetrized orbital products, 489
Molecules, electron density, 685
Morse potential, 243
Morse potential, matrix elements, 243

© 1987 John Wiley & Sons, Inc.

998 SUBJECT INDEX

MRCI wave functions, 33 Resonances, nuclear oo. 707

Multiply charged ions, 833 Response functions,
Multiphoton ionization, 833 Rotagraphs, algebraic a count (ASC), 605
Multireference configuration interaction (MR-C1),
507 Rotational decoupli
Rotational motion,1
_

N®°-(N-glycy adenine, 611

Nitrogen atoms, 39 Schrédinger equation, 739
Nucleic acid bases, chemical modifications, 611 Sextic equations, and Galois resolvents, 345
Shape resonances, 755
Slater functions, 893
Slater-type orbitals (STOs), 565
0(3) adapted to crystallographic point
group Statistical exch parameter, 269
Optimal population analysis, 685 Symmetry breaking, ‘471
Orbital energies, 251
Oscillator strengths, 99

Theoretical chemistry, 339

tinum(II), molecular orbital
Peri effect, 847 study, 295
Phenylethylamine drugs, Two-center Coulomb in 565
Two-center hybrid in 565

Quantum numbers, 755

trajectory surface hopping method,
Quasidegenerate many body perturbation theory
(QDMBPT), Brandow’s version, 625
Quasidegenerate many body perturbation theory
(QDMBPT), Kirtman’s version, 625
Quenching reaction, Li(7P) by HCl, 91
Valence-bond calculations, 463
Valence-bond calculations, N2 and isoelectronic
species, 463
Waller- Hartree spin eigenfunctions, 187
Wigner double symmetrized matric basis, 187

Reaction rates, 17
Reduced flavin geometry, 195 Xa method, and Hellmann-Feynman theorem, 639
Resonance scattering theory, 747
Resonances, 699, 707, 733, 823, 841
Resonances, and atomic physics, 707
Resonances, and localization, 795 ZDO methods, 941