INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL.
XXVI, 1055-1057 (1984)
Author Index to Volume XXVI
Adamowicz, L.
—; Bartlett, R. 4 New Efficient Numerical Method
for Solving Pair Correlation Equations for
Diatomic Molecules, 213
—; McCullough, E. A., Jr.: N?-Time-Dependent SCF
Scheme, 373
Almlof, J. See Helgaker, T. U., 275
Alonso, J. A. See Balbas, L. C., 145
Andini, S. See Paolillo, L., 873
Avery, J.
A Model for Biological Specificity, 843
A — of the Primary Process in Photosynthesis,
Balbas, L. C.
—+; Zorita, M. L.; Alonso, J. A.: Relation between
Total Energy, Electronic Potential at the
Nucleus, and Chemical Potential of Positive
Tons, 145
Baldo, M. See Pucci, R., 783
Barone, V. See Del Re, G., 563; Montella, N., 769
—; Montella, N.; Bianci, N.; Lelj, F.; Russo, N.: Gas
Phase Unimolecular 1,1-Hydrogen Elimination:
Reaction Mechanism and Isotope Effect, 621
Bartlett, R. J. See Adamowicz, L., 213
Bianci, N. See Barone, V., 621
Bohm, S.
—+; Kuthan, J.: An ab Initio LCAO-MO Study of the
Substituent Effect in Benzenoid Systems: Meta-
and para-Substituted Benzoic Acids, 21
Bonaccorsi, R.
—; Ghio, C.; Tomasi, J.: On a Semiclassical
Interpretation of Inter- and Intramolecular
Interactions, 637
Bourg, M.
Preliminary Results of a Theoretical ab initio Model
Study of Adsorption on Ionic Crystals, 775
Castano, O. See Fratev, F., 993
Castillo, S. See Novaro, O., 411
Castro, E. A. See Fernandez, F. M., 497
Chalasinski, G. See Gutowski, M., 971
Chandler, G. S. See Gould, M. D., 441
Chandrasekhar, M. See Collins, T. C., 831
Cizek, J. oe Ladik, J., 955
Collins, T.
- = M.; Seel, M.: A Review
of a
Theoretical Model of the Excitonic
Superconducting in CdS and CuCl, 831
J., 489; Rawlings,D. C.,
Davis, M. I. See Randic, M., 69
Delhalle, J.
Convergence of LCAO Density Matrices in Hartree-
- Calculations on Extended Model Chains,
1 Grabowski, S. See Les, A., 167
Del Re, G. See Montella, N., 769
—+; Barone,V.; Lelj, F. The Mechanisms of
Elementary Physicochemical Processes: An
Introductory Report, 563
© 1984 John Wiley & Sons, Inc.
Dinesha, K. V.
—+; Hinze, J.: Configuration Interaction Matrix
Elements for Atoms Using Permutation Group
Algebra, 507
Dmitriev, Y. Y. See Roos, B. O., 51
—; Roos, B. O.: Theory and Computational Methods
for Studies of Nonlinear Phenomena in Laser
Spectroscopy. I. General Formalism, 35
Dolg, M. See Stoll, H., 725
Dovesi, R.
Ab Initio Hartree-Fock Approach to the Study of
Polymers: Application to Polyacetylenes, 197
Enchev, V. See Fratev, F., 993
Esser, M.
Direct MRCI Method for the Calculation of
Relativistic Many-Electron Wavefunctions. I.
General Formalism, 313
Fabbri, M.
—; Perondi, L. F.: Statistical Computer-Aided
Calculation of Molecular Integrals, 1029
Fellen, D. See Katriel, J., 489
Feng, W.
—; Novaro, O.: Multibody Analysis of Potential
Energy Surfaces for First- and Second-Row
Tetramers. II. The Cases of O, and S,, 521
Fernandez, F. M.
—+; Castro, E. A.: Perturbation T' without Wave
Function for Multidimensional Systems, 497
Ferrara, L. See Paolillo, L., 873
Flad, J. See Stoll, H., 725
Fliszar, S.
Charge Distributions and Chemical Effects. XX XV.
Concepts Involved in an Approximate, but
Accurate, Description of Bond Energies, 743
Fraschio, F-X. See Stoll, H., 725
Fratev, F.
—; Enchev, V.; Karadakov, P.; Castano, O.: A
Classification of Polyenes into 4L + 2- and 4L-
Classes on the Basis of Coulson’s Bond Orders
and Information Theory and Its Application to
the Interpretation of Electrocyclic ctions,
993
Fuentealba, P. See Stoll, H., 725
Gadea, X.
—; Maynau, D.; Malrieu, J-P.: Effective Valence
Bond Hamiltonian for the Cations of Conjugated
Hydrocarbons,1
Ghio, C. See Bonaccorsi, R., 637
Golovko,V. F.
Iterative Degenerate Perturbation Theory, 463
Gould, M
—+; Chandler, G. S.: A Spin-Dependent Unitary
Group Approach to Many-Electron Systems, 441
Gouterman, M. See Rawlings, D. C., 237, 251
Gutowski, M.
—; Chalasinski,G.; Van Duijneveldt-Van De Bee,
J.: Effective Basis Sets for Calculations
of
Exchange-Repulsion Energy, 971
 1056 AUTHOR INDEX

Havias, Z.
—; Zahradnik, R.: Theoretical Methods of Reaction
Mechanism in Chemistry, 607
Helgaker, T. U.
—; Almlof, J.: A Second-Quantization Approach to
the Analytical Evaluation of Response
Sein for Perturbation-Dependent Basis
ts, 27
Herzig,P.
eer) Gordan Coefficients for theKegs Chains O
T > Deand Tg > T > Dg by the Methodof
ProjectiveRepresentations, 297
Montella, N.
—+; Barone, V.; Del Re, G.: Charge Transfer in
Adsorbate- Substrate Systems: Extension of the
Anderson—Newns Treatment in Two- and
Three-Dimensional Substrates, 769
Morelli, M. A. C. See Temussi, P. A., 889
Moustafa, H. See Hilal, R., 183
Moyano, A. See Paniagua, J. C., 383
Mukhopadhyay, A. See Pickup, B. T., 101
Bed
B. T.: A Unitary Group Formulation of
Body Theory: ——— Systematics and
= ofthe Spin Shifts, 1

—; Moustafa, H.: Electronic Structure of the Peptide Natiello, M. A.

Linkage. I. Equilibrium Geome
ee Properties of Formh ic Acid, —; Scuseria, G. E.: Conve
1
Hartree-Fock SCF Mi ulations, 1039
Hinze, J. See Dinesha, K. V., 507 Negadi, T. See Kibler, M., 405
Hobza, P. Nicolaides, C. A.
—+; Zahradnik, R.; Ladik, J.: Origin of High —; Mercouris, Th.; Komninos, Y.: Many-Electron
Efficiency and Specificity ofBiochemical Theory of Autoionizing States Using Complex
Reactions, 857 Coordinates: The Position and the Partial and
Total Widths of the Ne* 1s Hole State, 1017
Hotokka, M. See Roos, B. O., 51
Noat, G. See Ricard, J., 943
Novaro, O. See Feng, W. L., 521
—; Castillo, S.: Multibody Analysis of Potential
ladonisi, G. Energy Surfaces for First- and nd-Row
—; Levi, A. C.: Electron-Hole Pair Excitation in Tetramers. I. The Te’ Structures of P,
Atom-Surface Scattering, 823 and N,, 411
Igel, G. See Stoll, H., 725
Ishida, K.

|
Molecular Intergrals in the Linear Response Oriade, J.
Theory of van der W Forces, 535 ~~ of a Correlation Function’s De!
x! for Complex 987
Oriade,
dulg,A. Brillouin-Zone Double Integrals, 457
The Concept of the Chemical Bond, 709 Osorio, L. See Sapse, A-M., 223, 231
Ozkan, I.
General Harmonic — Integrals by the
Karadakov, P. See Fratev, F., 993 Operator Me'
Katriel, J.
—+; Fellen, D.; Davidson, E. R.: Why is There A
Molecular Relativistic Effect?, 489 Paldus, J. See Takahashi, M., 349
Kibler, M Paniagua
—; Negadi, T.: Motion of a Particle in a —; Moyano, A.; Tel, L. M.: Localized Molecular
An Approach via a Orbitals for Multiple Bonds in the ZDO
Canonical 208 Approximation: o-x vs. Banana Bonds
Komninos, Y. See Nicolaides, C. A., 1017 383
Kuthan, J. See Bohm, S., 21 Paolillo,L.
—; Andini, S.; Ferrara, L.; Wurzburger, S.: Structure
and Function of Protamines: An Investigation of
Clupeine + by Nuclear Magnetic
Ladik,J.See Hobza, P., 857 Reso nance , 873
—+; Cizek, J.: Probable Physical Mechanisms of the Parr, R. G.
of Oncogenes through Carcinogens, Remarks on the Concept of an Atom in a Molecule
and on Charge Transfer between Atoms on
Laurence, P. R. Molecule Formation, 687
—+; Proctor, T. R.; Politzer, P.: Reactive Properties of Pastore, A. See Temussi, P. A., 889
trans -Dichlorooxirane in Relation to the Perondi, L. F. See Fabbri, M., 1029
of Vinyl Chloride Piccitto, G. See Pucci, R., 783
and trans-Dichloroethylene, 425
Pickup, B. T. See Mukhopadhyay, A., 125
Lelj, F. See Barone, V., 621; Del Re, G., 563; —; Mukhopadhyay, A.: A Uni Group
Temussi, P. A., 889 Formulation of — Body : The Spin-
Les, Shift Formalism,1
—; Grabowski, S.: Hydration of GABA and of the Politzer, P. See aed P. R., 425
GABA-Zn?* Complex: A Monte Carlo
Simulation Study, 167 Preuss, H. See Stoll, H., 725
Levi, A. C. See Iadonisi, G., 823 Proctor, T. R. See Laurence, P. R., 425
Pucci, R.
—+; Baldo, M.; Martin-Rodero, A.; Piccitto, G.;
Tomasello, P.: Dimensional and Geometrical
Malrieu, J-P. See Gadea, X., 1 Effects on the ——— Structure of Polycyclic
Martin-Rodero, A. See Pucci, R., 783 Hydrocarbons, 783
Mayer, I.
Bond Order and Valence: Relations to Mulliken’s
Population Analysis, 151
Maynau, D. See Gadea, X., 1 DavisDavis,M.
M. 1:8Symmetry Properties
ofChemical
McCullough, E. A., Jr. See Adamowicz, L., 373 Graphs. VI. of Octahedral
McWeeny, R. Complexes, 69
Simple Models for Large-Molecule Calculations, Rawlings, D. C
Mercouris, Th. See Nicolaides, C. A., 1017 —; Davidson, MyR.; Gouterman, M.:
Investigations of the Electronic States ~
The etric cftheReduced Nuclear Porphyrins. I. Basis Set Development and
Configuration Space, 983 Spectrum of Pyrrole, 237
 AUTHOR INDEX

Smeyere, Y. G.
vestigations of the Review of ETO Multicenter Molecular Integrals.
Porphyrins. II. Normal and Hyper Phosphorus Weatherford, C. A., and Jones, H. W. (eds.), 293
Porphyrins, 251 Smith,V. H., Jr. See Thakkar, A. J., 157
See Sapse, A-M., 223, 231
—; Noat, G.:Dynamicsof
Solution and in Hete: —; Szentpaly, L. V.; Fuentealba, P.; Flad, J.;hyd
Roos, B. O. See Dmitriev, M.,; Fraschio, F-X.; Schwerdtfeger, P.; Igel,
—+; Dmitriev, Y. Y.; Hotokka, M.: Theory Preuss, H.: Pseudopotential Calculations
Computational Methods for of Including Core- Valence Correlation: Alkali and
Nonlinear Phenomena in Noble-Metal Compounds, 725
Calculations of Steady-State WareFunctions,
Functions Szentpaly, L. V. See Stoll, H., 725
Russell, C. S. See Sapse, A. M., 91
Russo, N. See Barone, V., 621
Takahashi, M.
Sandorfy,C. —; Paldus, J.: Bond Le: Alternation in Cyclic
The Photochemical Roney Hey and the Potential Polyenes. V. Local Finite-Order Perturbation
in the Proton Bridge of the Chromophore of Theory Approach, 349
hay Pigments and Bacteriorhodopsin, 907 Tancredi, T. See Temussi, P. A., 889
Sapse, A. M. Tel, L. M. See Paniagua, J. C., 383
-; "Russell, C.S.: Ab Initio Calculationsof Temussi, P. A.
boxylate Interaction, 91 —; Lelj, PF.Tancredi,T.; Morelli, M. A. C.; Pastore,
A.: Soft Agonist Receptor Interactions:
—; Osorio, L; Snyder, G.: Ab .~ Studies of Theoretical and Experimental Simulation of the
Negative Ion-Molecule(s) Clusters Present in the a Site of the Receptor of Sweet Molecules,
Atmosphere. II. OH~(H20),, for n = 0,2,3,4, 223
—+; Osorio, L.; Snyder, G.: Ab Initio Studies of Thakkar, A. J.
Negative Ion-Molecule(s) Clusters Present in the —; Tripathi, A. N.; Smith, V. H., Jr.: Anisotropic
Atmosphere. III]. OH~(COg2), for n = 1,2, 231 Electronic Intracule Densities for Diatomics, 157
Sauer, J. Theophanides, T.
—+; Zahradnik, R.: tum Chemical Studies on Metal Ions in Biological Systems, 933
Zeolites and Silica, 793
Tomasello, P. See Pucci, R., 783

=
Schwerdtfeger, P. See Stoll, H., 725
Scuseria, G. E. See Natiello, M. A., 1039 Tomasi, J. See Bonaccorsi, R., 637
Seel, M. See Collins,T. C., 831 Tripathi, A. N. See Thakkar, A. J., 157
The Effect ofan Impurity in Quasi-One-Dimensional
Systems: Green’s Function and Cluster Model
ats in Comperison, 753 Van < eet De Rijdt, J. See Gutowski,
M.,
poe Estimates of Static Multipole Van Groenendael, J. T. A.
oe + a izabilities for Free Atoms (Letter), 1051 Usage de l’Algebre de Lie su(n) dans |’Etude des
rre, J. Systemes Quantiques a n Etats. III. Definition et
Theoretical A) of the Chemical Reactivity: Obtention
: des —“4 du Mouvement
The Reaction, 593
Onthe P.N.
theLae between Theory periment in
Problems: Some Case Wurzburger, S. See Paolillo, L., 873
729

tion-Com Isomerism
and Quantum- 607; Hobza, P., 857;
uer,J
Zorita,M. L. See Balbas,
L. C., 145
 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XXVI, 1059-1060 (1984)
=.

Subject Index to Volume XXVI

Ab initio, 91, 197, 223, 231 Density functional theory, 145, 687
Ab initio calculations, 971 Density localization, 383
Ab initio MO methods, 21
]

Density operator, 479

Adjoint tensor operators, 441 Diagonal twist, 69
Adsorbate-substrate systems, 769 Diatomic system, 373
Adsorption, 775 4
Dimensionality, 783
Adsorption characteristics, 793 Distorted oscillators, 339
Anderson—Newns treatment, 769 Double groups, 297
Angular momentum coupling, 507
Anisotropies, 157
Annihilation photons, 457 Electrocyclic reactions, 993
Lge
Arginine, 91 Electron correlation, 349
Atmosphere, 223, 231 Electron correlations, 783
Atomic Cl, 507 Electron density, 693
Atomic fine structure, 313 Electron-hole pair excitation, 823
Atomization energy, 743 Electronic intracule densities, 157
Atom-surface scattering, Electronic potential, 145
Autoionizing state, 1017 Electronic states, 237, 251
Electronic structure formhydroxamic acid, 183
Electron pair densities, 157
Bacteriorhodopsin, 907 Energy hypersurfaces, 983
Basis sets for exchange repulsion, 971 Energy localization, 383
Benzoic acids substituted, 21 Energy matrix elements, 507
Biological membranes, 943 91
ty Biological specificity, 843 Enzyme reactions, 943
Bond energies, 743 Epoxides, 425
Brey Bond length alternation, 349 ac
Bond order, 151 Excitonic superconducting, 831
Book reviews, 293 Extended model chains, 717
=i ee Brillouin zone double integrals, 457
Fock matrix operator construction, 373
Carcinogenic activities, 425 Franck-Condon, 339
Carcinogens,
955 Free atoms, 1051(L)
Catalysis, 943
Oe Charge transfer, 687, 769
GABA, 167
Chemical graphs, 69 GABA-Zn**, 167
Chemical potential, 145 Geminals, 213
Chemical reactivity, the SN2 reaction, 593 General physics, 463
Chemotherapy, 843 Geometries, 167
Classical electrostatics, 637 Geometry of formhydroxamic acid, 183
Clebsch-Gordan coefficients, 297 Gradients, 275
Clupeine properties, 873 Green’s function approach, 753
Cluster model, 753 Group chains, 297
Complex coordinates, 1017 Guanidinium, 91
Complex domains, 987
Compton profiles, 457 Hp, 157
Computer-aided calculation, 1029 Halobacterium halobium, 917
Conformational solitons, 955 Harmonic oscillator, 339
Conformation analysis, 983 Harmonic oscillators, 405
Conjugated hydrocarbons, 1 Hartree-Fock, 145, 197
Constants of the motion, 479 Hep, 971
Content of bond-order distribution, 993 Hellmann-Feynman theorem, 275, 743
Core-polarization potential, 725 HF stability, 1039
Core-valence correlation, 725 Hydration, 167, 223, 231
Correlation effects, 769, 987 Hydrogen bonding, 91
Coulomb sums, 197 1,1-Hydrogen elimination, reaction mechanism, 621
Current density, 693 Hydroxamic acids, 183
Cyclic polyene model, 349
Cyclopropane, 729
INDO calculation on formhydroxamic acid, 183
Information, 993
Darwin term, 489 Integral equations, 987
-
Degeneracy, 463 Inter- and intramolecular interactions, 637

© 1984 John Wiley & Sons, Inc.

 ~

1060 SUBJECT INDEX

Interatomic interactions, 971 Juantum mechanical models, 497

lonic crystals, 775 Juantum theory, 479
Isodesmic reactions, 21 Juasi-one-dimensional compounds, 717
Isomerization, 69
Isotope effect, 621
Reaction mechanism, 607, 983 |
Jellium model, 823 Reaction path, 607
Reaction-path Hamiltonian, 563
Laser spectroscopy, 35, 51
Lattice summations, 717 Reactive properties 425
LCAO density matrices, 717 Reactivity indices, 563, 637
Levelshifting, 1039 Regularized even tempe! is sets, 971
Lie algebra su(n), 479 Relativistic corrections, 313
LiH, 213
Linear response theory, 535 Relativistic effect, 489
Res
ponse properties, 275
Local ized molecular orbitals, 383 Ring-al i jal, 405

Many-body theory, 101, 125, 213 SCF, 489

Many electron systems, 441
L
Mass-—velocity term, 489
Mathematical methods in physics. 479 Schiff base, 907 ,
Matrix elements, 441 Second quantization, 275
MCSCF, 275, 489
Semiempirical estimates, 1051(L)
Mechanism of vision, 907 Silica, 793
Mechanism profile, 563 Silicon solar cell, 917
Metallocenes, 729
Metal-related chemical processes, 933
313 Specificity of biochemical 857
Molecular orbital, 237, 313
Molecular structure, 729, 983 Soin d 693
Monte Carlo procedure, 1029 Spin-de ~ Hamiltonian, 441
Monte Carlo technique, 167 interactions, 313
‘Mulliken’s population analysis, 151 Spin-shift formalism, 101
Static multipole polarizabilities, 1051(L)
Multiple bonds, 383 Statistical computer-aided calculation, 1029
P Steady states, 35, 51
Structure—activity relationship, 889
No, 157 Substituent effects, 21
Negative ion molecule clusters, 223, 231 Susceptibilities, 35, 51
Neurotransmitters, 843 Sweet molecules, 889
Nonbijective canonical transformation, 405 Symmetry properties, 69
35, 51
onvalence orbitals, 21
Numerical Hartree-Fock, 213 bao and H bonding of the peptide linkage

Tetrahedral structures, 411

Octahedral complexes, 69 Tetramers, 521
Oncogenes, 955 Thylakoids, 917
Operator method, 339 Total energy, 197
Orbital domains, 709 trans-Dichloroethylene, 425
Organic semiconductors, 831 trans-Dichlorooxirane, 425
Oscillator integrals, 339 Transient states, 563
Transition moments, 35, 51
Triplet stability matrix, 783

Partialwidths1017
Particle motion, 405 P
Permutation group, 507
Perturbation theory, 1, 125, 349, 463, 497 Unitary calculus, 441
Phosphorus, 237, 251 Unitary group, 101, 125
Photosynthesis, 917
Point-charge model, 775 Valence, 151
Valence bond Hamiltonian, 1
Polycyclic hydrocarbons, 783 Vin 535, 793
Polyenes, 993 Visual 907
Porphyrin, 237, 251 pigments,
Potential energy, 411
Potential energy surfaces, 521 Wannier orbitals, 349
Potential surfaces, 983 Wave function, 497
Projective representations, 297 Wave operators, 1
ewea rules, 563 Weak intermolecular interactions, 857
tamines, 873
Proton bridge, 907 zima'
Proton transfer, 907 om =
Pseudopotential calculations, 725 Zeolites, 793