International Journal of Quantum Chemistry 1999: Vol 74 Index

9 Pages·1999·2.9 MB·English

International Journal of Quantum Chemistry
Author Index—Volume 74
Aihara, J.-I. tem Made Up of Hydrogen Bywater, R. P. See Gkoutos,
—; Sakurai, A.: Kinetic Stability and Antihydrogen, 645 G. V., 371
of C., Fullerene Isomers as
Revealed by the Bond Reso- Cances, E.
nance Energy Method, 753 Baccarelli, I. —; Defranceschi, M.; Le Bris, C.:
—; Gianturco, F. A.; Schneider,
Akhmatskaya, E. V. Some Recent Mathematical
F.: Spatial Structures and
—; Cooper, M. D.; Burton, N. A.; Contributions to Quantum
Electronic Excited States of
Masters, A. J.; Hillier, I. H.: Chemistry, 553
Small Protonated Helium
Monte Carlo Simulations of Chaer Nascimento, M. A. See
Clusters, 193
Water Clusters on a Parallel Da Silva, C. O., 417
Baeten, A.
Computer Using an Ab Initio See Ramos, M. J., 299
Potential, 709 —; Tafazoli, M.; Kirsch-Volders, Chaudhury, P.
M.; Geerlings, P.: Use of the
Amos, A. T. —; Bhattacharyya, S. P.: Bound
HSAB Principle in Quantita-
—; Burrows, B. L.: A Note on States in Screened and Bare
tive Structure—Activity Rela-
Current Flow in Donor- Coulomb Potentials: A
tionships in Toxicological Re-
Bridge—Acceptor Systems, Nonorthogonal CI-Based
search: Application to the
585 Route to Effective Hamiltoni-
Genotoxicity of Chlorinated
See Burrows, B. L., 559 ans for Two-Electron Sys-
Hydrocarbons, 351
Amovilli, C. tems, 153
Belling, T. See Xiao, C., 405
—; Floris, F. M.; Mennucci, B.: Chen, C.
Theoretical Modeling of the Belousov, A. V. —; Shyu, S.-F.; Hsu, F.-S.: Theo-
Symmetric (C,,,) Electrophilic —; Kovarsky, V. A.; Yastrebov, retical Study of Salicylalde-
Attachment of Chlorine to B. S.: Influence of the Polar hyde Conformal Isomers and
Ethylene in Aqueous Solu- Medium Fluctuation on the Their Intramolecular Oxygen
Nonradiative Electron Trans-
tion, 59 and Hydrogen Relations, 395
See McWeeny, R., 572 fer in Molecules, 381 Chen, J.-Q. See Fan, P. D., 7
Aoki, Y. Bertini, L. Chen, K. X. See Wang, Q. M., °
—; Imamura, A.: A Simple Rule —; Bressanini, D.; Mella, M.; Chiang, L. Y. See Slanina, Z.., :
to Find Nondisjoint NBMO Morosi, G.: Linear Expansions Contreras, R. See Pérez, P., 38
of Correlated Functions: Vari-
Degenerate Systems for De- Cooper, D. L. See Ogliaro, F.,
signing High-Spin Organic ational Monte Carlo Case See Wilson, S., 71
Study, 23
Molecules, 491 Cooper, M. D. See Akhmatskaya,
See Imamura, A., 761 Bhattacharyya, S. P. See Chaud- E. V., 709
See Rather, G., 35 hury, P., 153
Bielli, P. See Raos, G., 249
Arimoto, S. Da Silva, C. O.
—; Fukui, K.; Zizler, P.; Taylor, Braiman, M. See Trindle, C., 291 —; Da Silva, E. C.; Chaer Nasci-
K. F.; Mezey, P. G.: Structural Brandas, E. J. See Dunne, L. J., mento, M. A.: Pseudospectral
Analysis of Certain Linear 617 Calculation of the Gas-Phase
Operators Representing Bressanini, D. See Bertini, L., 23 Acidities of Aliphatic Alco-
Chemical Network Systems Burrows, B. L. hols, 417
via the Existence and Unique- —; Moideen, F. M.; Amos, A. T.: Da Silva, E. C. See Da Silva,
ness Theorems of Spectral Approximate Analytical Solu- C. O., 417
Resolution. V, 633 tions for Two-State Time-De- Datta, S. N.
Armour, E. A. G. pendent Problems, 559 —; Shah, D.: Transport of Excita-
—; Zeman, V.: Corrections to the See Amos, A. T., 585 tion Energy in a Three-
Born—Oppenheimer Approxi- Burton, N. A. See Akhmatskaya, Dimensional Doped Molecu-
mation as Applied to a Sys- E. V., 709 lar Aggregate. VII. Physical
International Journal of Quantum Chemistry, Vol. 74, pp. 771-774 (1999)
AUTHOR INDEX
Chemistry of Exciton Pro- C. A.: Evidence for Dimeriza- Koga, T.
cesses in Thylakoid Mem- tion in the B,-Adrenergic Re- —; Matsuyama, H.: Explicitly
brane, 357 ceptor from the Evolutionary Correlated Extracule Densi-
Defranceschi, M. See Cances, E., Trace Method, 371 ties for Two-Electron Atoms,
553 Gomes, J. A. N. F. See Ramos, 455
Dias, J. R. M. J., 299 Komnios, Y.
m-Electronic Structures of Small Gouldson, P. R. See Gkoutos, —; Nicolaides, C. A.: Erratum to
Alternant Hydrocarbons to CG. Vi.) ‘Molecular Shape, Shape of
Infinitely Large Polymeric Guo, X. See Randi¢, M., 697 the Geometrically Active
Strips: The Aufbau Principle Gutman, I. Atomic States, and Hy-
and End-Group Effects, 721 On the Hall Rule in the Theory of bridization,” 435
Dijkstra, F. Benzenoid Hydrocarbons, 627 Kovarsky, V. A. See Belousov,
—; Van Lenthe, J. H.: Aromatic- A. V., 381
ity of Bent Benzene Rings: A Kruger, S. See Xiao, C., 405
Hall, G. G.
VBSCF Study, 213 —; Rees, D.: A Theory of Special Kunne, L.
Duch, W. See Meller, J., 123 Relations Between DFT and CI
Points in Two-Dimensional
Dunne, L. J. Approximation, 55
Solid-State Calculations, 601
—; Brandas, E. J.; Murrell, J. N.: Kumar, A. See Kushwaha, P. S.,
Recollections and Reflections, 439
D-Wave Condensate and Es- 271
He, F.-C. See Zhang, S.-W., 337
sential Phenomenological De- Kushwaha, P. S.
Henriques, E. S. See Ramos,
scription of Some Properties —; Kumar, A.; Mishra, P. C.:
M. J., 299
of High T. Cuprate Supercon- Charge Distributions and
Higgs, C. See Gkoutos, G. V., 371
ductors, 617 Molecular Electrostatic Poten-
Hillier, I. H. See Akhmatskaya,
tiais Around Amino Acids:
E. V., 709
Famulari, A. See Raimondi, M., Usefulness of Hybridization
259 Hsu, F.-S. See Chen, C., 395 Displacement Charge, 271
Hudson, R. L.
See Thorsteinsson, T., 231
Some Properties of Reduced-
Fan, P.-D.
Density Operators, 595 Le Bris, C. See Cances, E., 553
—; Chen, J.-Q.: Algebraic Solu-
tions for the Octahedral Levine, R. D.
On the Independence of Corre-
Group: Group Chain O > C,, Imamura, A.
7 Sugiyama, H.; Orimoto, Y.; Aoki, lated Events, 467
Li, X.
Floriano, W. B. See Ramos, M. J., Y.: Ab Initio Through
299 Space /Bond Interaction Anal- —; Paldus, J.: Size Dependence
of the X'A, > 1'B, Excita-
Floris, F. M. See Amovilli, C., 59 ysis on the Stereoelectronic
tion Energy in Linear
Fujimoto, H. Effect by Modifying the Ex-
Polyenes, 177
—; Suzuki, T.: Quantum Theory ponents of the Basis Set, 761
Lipscomb, W. N. See Gerratt, J.,
in Organic Chemistry: Elec- See Aoki, Y., 491
83
tronic Structure and Chemical See Rather, G., 35
Reactivity of (7-Allyl)
palladium Complexes, 735 Maggiora, G. M.
Ji, R. Y¥. See Wang, Q. M., 315
Fukui, K. See Arimoto, S., 633 —; Mezey, P. G.: A Fuzzy-Set
Jiang, H. L. See Wang, Q. M., 315
Approach to Functional-
Geerlings, P. See Baeten, A., 351 Group Comparisons Based on
Gerratt, J. Kakkar, R. an Asymmetric Similarity
—+; Lipscomb, W. N.: Spin-Cou- —; Katoch, V.: AM1 Study of Measure, 503
pled Wave Functions for Proton-Transfer Reactions of Maigret, B. See Ramos, M. J., 299
Atoms and Molecules, 83 Barbituric Acid, 327 Manby, F. R. See McNicholas,
Ghosh, T. K. See Tanaka, K., 661 Kaplan, I. G. 5. j.. 7
Gianinetti, E. See Raimondi, M., Nature of Binding in Small Metal March, N. H.
259 Clusters, 241 Many-Electron Theory: Density
Gianturco, F. A. See Baccarelli, I., Karadakov, P. B. See Ogliaro, F., Functional Approach Gener-
193 223 alized to Treat Spin Eigen-
Gkoutos, G. V. Katoch, V. See Kakkar, R., 327 functions and Relation to
—; Higgs, C.; Bywater, R. P.; Kirsch-Volders, M. See Baeten, Spinless Low-Order Density
Gouldson, P. R.; Reynolds, A., 351 Matrices, 163
AUTHOR INDEX
Martin, I. rated-Bond Models: A Spin- Rees, D. See Hall, G. G., 601
Quantum Defect and Transition Coupled Survey for a Few Reuter, N. See Ramos, M. J., 299
Probabilities, 479 Organic and Inorganic Sys- Reynolds, C. A. See Gkoutos,
Masters, A. J. See Akhmatskaya, tems, 223 GW
E. V., 709 Orimoto, Y. See Imamura, A., 761 Rosch, N. See Xiao, C., 405
Matsuyama, H. See Koga, T., 455 Osawa, E. See Slanina, Z., 343 Roche, M.
Mayer, M. See Xiao, C., 405 Numerical Integration of the
MeNicholas, S. J. Kohn-Sham Equations: Inte-
—; Manby, F. R.: State-Selective Paldus, J. See Li, X., 177 gral Method for Bound States,
Core-Optimized Spin-Cou- Parra-Mouchet, J. See Pérez, P., 49
pled Theory, 97 387
McWeeny, R. Parry, D. E. Saito, K. See Takahashi, O., 515
—; Amovilli, C.: Locality and A ~*<#4X°~ Selection Rule for the Saito, Y.
Nonlocality in Quantum Me- Collisions of Some Atomic —; Nagaoka, M.: Characteristics
chanics: a Two-Proton EPR Ions with Diatomic of Numerical Realization via
Experiment, 573 Molecules, 103 Stochastic Partial Differential
An Ab Initio Form of Classical Pérez, P. Equation: An Application to
Valence-Bond Theory, 87 —; Zapata-Torres, G.; Parra- Density Matrix Calculation,
653
Mella, M. See Bertini, L., 23 Mouchet, J.; Contreras, R.: Ba-
Meller, J. sicity and Solvent Effects on Sakai, T. See Tanaka, K., 661
—; Duch, W.: SGA Derivation of Hydrogen Bonding in NR, Sakata, K. See Tachibana, A., 669
Matrix Elements Between --» HCOOH( R = H, CH) Sakurai, A. See Aihara, J.-I., 753
Spin-Adapted Perturbative Model Systems, 387 Schneider, F. See Baccarelli, L.,
193
Wave Functions, 123 Prager, A. B. See Trindle, C., 291
Melo, A. See Ramos, M. J., 299 Shah, D. See Datta, S. N., 357
Shimomura, S. See Yamaguchi,
Mennucci, B. See Amovilli, C.,
Raimondi, M. Y., 423
59
—; Famulari, A.; Gianinetti, E.: Shyu, S.-F. See Chen, C., 395
Mezey, P. G. See Arimoto, S., 633
See Maggiora, G. M., 503 Spin-coupled Study of Hy- Sironi, M.
drogen-Bounded Systems: A New Procedure to Optimize
Mishra, P. C. See Kushwaha,
The Nucleic Acid Pairs, 259 Core Orbitals in the Spin-
Po S22)
See Thorsteinsson, T., 231 Coupled Wave Function, 145
Moideen, F. M. See Burrows,
Be Ey 559 See Wilson, S., 71 Slanina, Z.
Morisaki, T. See Tachibana, A., Ramos, M. J. —; Zhao, X.; Chiang, L. Y.;
Osawa, E.: Biologically Active
669 —; Melo, A.; Henriques, E. S.;
Fullerene Derivatives: Com-
Morosi, G. See Bertini, L., 23 Gomes, J. A. N. F.; Reuter, N.;
putations of Structures, Ener-
Murrell, J. N. See Dunne, L. J., Maigret, B.; Floriano, W. B.;
getics, and Vibrations of
617 Nascimento, M. A. C.: Model-
C,9(OH), and C,.(NO,),,
ing Enzyme-Inhibitor Inter- 343 60
actions in Serine Proteases,
Nagaoka, M. See Saito, Y., 653 299 Sugiyama, H. See Imamura, A.,
761
Nagasawa, Y. See Yamaguchi, Y., Randic¢, M.
423 Sutcliffe, B. T.
—; Guo, X.: Resonance Energy of
Nakamura, K. See Tachibana, A., Dipole Moment Surfaces and
Giant Benzenoid Hydrocar-
Spectroscopic Calculations,
669 bon C,,.H.,., 697
681
Nicolaides, C. A. See Komnios,
Y., 435 Raos, G. The Born—Oppenheimer Correc-
Nobutoki, H. —; Bielli, P.; Tornaghi, E.: Rota- tion Terms for a Triatomic
Broken-Symmetry Orbitals for the tional Barriers of Amides and System in the Sutcliffe—
Polyisocyanates: A Spin-cou- Tennyson Formulation, 109
Quasidiabatic Electronic
pled Study, 249
States of Polymers, 745 Suzuki, T. See Fujimoto, H., 735
Rather, G.
—; Aoki, Y.; Imamura, A.: Per- Tabata, K. See Yamaguchi, Y., 423
Ogliaro, F. formance of the Elongation Tachibana, A.
—; Cooper, D. L.; Karadakov, Method with Larger Basis —; Nakamura, K.; Sakata, K.;
P. B.: Bent-Bond Versus Sepa- Sets, 35 Morisaki, T.: Application of
AUTHOR INDEX
the Regional Density Func- of Amino Acid Side Chains in Xiao, C.
tional Theory: The Chemical Proteins: Effects of Chloride —; Kruger, S.; Belling, T.; Mayer,
Potential Inequality in the and Bromide Counterions on M.; Rosch, N.: Relativistic Ef-
HeH* System, 669 Ethylguanidino Vibrational fects on Geometry and Elec-
Tafazoli, M. See Baeten, A., 351 Frequencies, 291 tronic Structure of Small Pd,
Takahashi, O. Species (1 = 1,2, 4), 405
—; Saito, K.; Yabushita, S.: Sim- Xu, W.-X.
Van Lengthe, J. H. See Dijkstra,
ple SCF Method with Spin- The Antiparallel Electron Corre-
F., 213
Orbit Interaction: SOSCF lation Coefficient and
Method, 515 Coulomb Hole Structure, 1
Tanaka, K. Wang, Q. M.
—+* Ghosh, T. K.; Sakai, T.: CSF- —; Jiang, H. L.; Chen, K. X.; Ji, Yabushita, S. See Takahashi, O.,
Based Multireference Cou- R. Y.; Ye, Y.-J.: Theoretical 515
pled-Pair Approximation. IV. Studies on the Possible Reac- Yamaguchi, Y.
Revision of Coupling Term tion Pathway of the Deacyla- —,; Nagasawa, Y.; Shimomura, S.,;
and Application to tion of the AChE-Catalyzed Tabata, K.: Reaction Model for
Rydberg-Valence Avoided Reaction, 315 Methane Oxidation on Re-
Crossing in Lowest Two 'S* Wilson, S. duced SnO, (110) Surface, 423
Excited States of FH Molecule —; Raimondi, M.; Cooper, D. L.: Yastrebov, B. S. See Belousov,
and Lowest Two Tl, States J. Gerratt, 1938-1997, 71 Ae V., 381
of F, Molecule, 661 Distributed Gaussian Basis Sets: Ye, Y.-J. See Wang, Q. M., 315
Taylor, K. F. See Arimoto, S., 633 A Stochastic Variational Ap-
Thorsteinsson, T. proach for Diatomic Zapata-Torres, G. See Pérez, P.,
—; Famulari, A.; Raimondi, M.: Molecules, 547 387
A Spin-Coupled Investigation On the Application of Hierarchi- Zeman, V. See Armour, E. A. G.,
of the Electrophilic Addition cal Orthogonality Restrictions 645
of Hydrochloric Acid to Eth- to Spin-Coupled Wave Func- Zhang, S.-W.
ylene, 231 tions, 135 —; He, F.-C.: Thermolysis Mech-
Tornaghi, E. See Raos, G., 249 Woolley, R. G. anism of N-Acetylpropana-
Trindle, C. Charged Particles, Gauge Invari- mide, 337
—; Braiman, M.; Prager, A. B.: ance, and Molecular Electro- Zhao, X. See Slanina, Z., 343
Modeling Vibrational Spectra dynamics, 531 Zizler, P. See Arimoto, S., 633
International Journal of Quantum Chemistry
Subject Index—Volume 74
Ab initio, 709 Born—Oppenheimer correction, DFT, 55
Ab initio acidity calculations, 417 109 Diabatic states, 745
Ab initio calculations, 249, 491 Bridge, 585 Diatomic molecules, 103
Ab initio method, 35 BSSE, 259 Dimerization, 371
Ab initio MO, 735 Dipole moment surface, 681
Ab initio quality fuzzy electron C.. fullerene isomers, 753 Discretized generator coordinate
CASVB, 223, 231
densities, 503 method, 153
Catalytic mechanism, 315
Ab initio VB calculations, 87 Distributed basis sets, 547
Acceptor, 585 Center-of-mass motion, 455 DNA nucleic acid bases, 259
Charge transfer, 559
Acetylcholinesterase, 315 Donor, 585
Chemical bonding, 241
Activation barriers, 327 Double Fourier series, 601
Chemical network systems, 633
Adrenergic-receptor sequences, Double-induced representation, 7
Chemical potential inequality
371 D-wave condensate, 617
principle, 669
*-algebra, 633
Chemical reactivity, 59
Aliphatic alcohols, 417
Chlorinated hydrocarbons, 351 Effective Hamiltonian for 2-elec-
Alternant hydrocarbons, 721 CI, 55 : tron atoms, 153
Amides, 249
Clamped nuclei electronic struc- Eigenfunction method, 7
Amino acids, 271 ture calculation, 681 Electron correlation, 1
Amino acid side chains, 291 Cluster, 405 Electron-pair density, 455
Aminomethanol hybridized or-
Complex events, 467 Electronic band structures, 745
bital, 761 Configuration state functions Electronic excitation, 103
Analytical, 559
(CSF), 1235 Electronic process, 669
Anti-periplanar, 761 Cooperative mechanism, 315 Electrons, 83
Antihydrogen, 645 Core-optimized, 97 Electrophilic addition, 231
Antioxidants, 343 Core-valence separation, 87 Electrostatic potential, 271
Aromaticity, 213 Correlated events, 467 Elementary events, 467
Asymmetric similarity measure, Correlated wave functions, 23 Elongation method, 35
503
Corresponding orbitals, 735 End-group effects, 721
Asymptotic analysis, 633 Coulomb hole, 1 EPR experiment, 573
Aufbau principle, 721 Coupling, 645 Equivalence restricted open-shell
Avoided crossing, 661 Critical z for two-electron bound SCF method, 515
states, 153 Ethylene chlorination, 59
Barbituric acid, 327 Crystal orbitals, 745 Exchange and dispersion ener-
Current, 585 gies, 241
(Bent) benzene, 213
Exchange-—correlation potential,
Bent bonds, 223 Deacylation process, 315
163
Benzene and pyridine, 87
Decoherence, 573 Excitation energies, 177
Benzenoid hydrocarbon, 627 de Finetti’s theorem, 595 Excited electronic states, 193
Beryllium, 97 Density functional, 55
Excited state, 97
B,-adrenergic receptor, 371 Density functional calculation, Exciton transfer, 357
B-factor XIla, 299 405
Extracule density, 455
B3LYP /6-31G**, 395 Density functional theory, 1, 163,
291, 337 :
Bond resonance energy (BRE),
753
Density matrix, 573, 653 Fermion, 595
Born—Oppenheimer approxima- Density matrix theory, 163 Few-electron systems, 23
tion, 103 Density operators, 595 Flow, 585
International Journal of Quantum Chemistry, Vol. 74, pp. 775-777 (1999)
776 SUBJECT INDEX
Formaldehyde, 423 Kinoshita wave functions, 455 Orbital interactions, 735
Free energy, 299 Kohn-Sham equations, 49 Orbital optimization, 87
Frozen-core electrons, 145 Organic ferromagnetic sub-
Function spaces, 601 LS and J./ coupling schemes, 479 stances, 491
Fused benzene rings, 697 LS-coupling, 515 Orthogonality restrictions, 135
Fuzzy-set methods, 503 LSCF, 299 Oxygen anion, 423
Large polymeric strips, 721
Gas-phase acidity, 417 Leptons, 645
Parallel algorithm, 709
Gauge invariance, 531 Lewis acid, 735
Perturbation theory, 177
Gauss~Markov approximation, Linear operator, 633
381 m-allyl complexes, 735
Linear polyenes, 177
Gaussian basis sets, 547 Localized hydrogen bonding a-electronic structures, 721
Gaussian cubature, 601 analysis, 395 Polar medium fluctuation, 381
General topology, 633 Polyisocyanates, 249
Genetic algorithm and electronic Projection operators, 7
Many-body forces, 241
structure, 153 Proteins, 271, 291
Many-electron theory, 163
Genotoxicity, 351 Proton transfer, 327, 337
Many-electron wave functions, 87
Giant benzenoid hydrocarbon Proton transfer potentials, 387
Mathematical analysis, 553
Cy3H,, 697 Pseudospectral calculations, 417
Graph theory, 627 Metabolites, 351
Metal clusters, 241
Ground electronic states, 193
Metal oxides, 423 QSAR, 351
Group chain O > C,, 7
Methane, 423 Quantum Monte Carlo, 23
Methanol, 423 Quantum methods, 299
Hall rule, 627
Hamiltonian matrix elements, 123 Model potentials, 241 Quantum theory of radiation, 531
Modern valence bond theory, 223
Hamiltonian operator, 83
Modern valence-bond theory, 231
He pressure, 753 Regional density functional the-
Molecular aggregate, 357
Heisenberg Hamiltonian, 177 ory, 669
Hellmann-Feynman force, 669 Molecular electrodynamics, 531 Relations, 55
Hierarchical many-body meth- Molecular orbital calculations, Relativistic effective core poten-
423
ods, 135 tial, 515
Molecular orbital coefficients, 491
HSAB, 351 Relativistic effects, 405
Molecular resonance energy, 697
Hybrid Monte Carlo, 709 Rotation—vibration spectra, 681
Molecular similarity analysis, 503
Hybridization displacement ROQDO method, 479
charge, 271 Molecular structure, 271
MRCPA, 661
Hydrogen, 645
Hydrogen bond, 259, 343 Multireference-configuration in- Salicylaldehyde, 395
Hydrogen bonding, 387 teraction (MRD-CD calcula- Scalar relativistic formalisms, 479
Hydrogen-bonding systems, 35 tions, 193 SCF-MI, 259
Hydroxyfullerenes, 343 Selection rule, 103
N-acetylpropanamide, 337 Size consistency, 661
Integral method, 49 Nitrofullerenes, 343 Solvent effect, 59
Interaction density, 259 Nonbinding molecular orbital Solvent effects, 327, 387
Intermolecular interactions, 259 (NBMO) method, 491 Spatial structures, 193
Intramolecular oxygen and hy- Nonorthogonal CI, 153 Special points, 601
drogen relations, 395 Nonradiative transition rate, 381 Spin correlation, 573
Intrinsic reaction coordinate, 231 N-representability, 595 Spin coupled, 259
lon-atom system, 669 Nuclei, 645 Spin density waves, 745
Ion—molecule collisions, 103 Numerical integration, 49 Spin eigenfunctions, 163
Irreducible matrices, 7 Numerical quandrature, 601 Spin-coupled, 97
Numerical schemes, 653 Spin-coupled method, 249
jj-coupling, 515 Spin-coupled theory, 145, 231
Octahedral group, 7 Spin-coupled wave function, 223
Kekulé structure, 627 Onsager self-consistent reaction Spin-coupled wave functions, 83,
Kinetic stability, 753 field, 291 135
SUBJECT INDEX
Spin-orbit interaction, 515 Symmetry, 745 Transition states, 327
Spinless low-order density matri- Symmetry-adapted functions, 7 Triatomic system, 109
ces, 163 Symmetry reduction, 343 Trypsin, 299
State-selective, 97 Two-electron atoms, 455
Stepwise mechanism, 315 Two-state, 559
T. superconducting cuprates, 617
Stereoelectronic effect, 761
Stochastic partial differential Theoretical calculation, 337
Valence bond, 213
equations, 653 Thermolysis mechanism, 337
Valence-bond method, 177
Stochastic path-integral method Through space /bond interaction,
Valence bond theory, 87
(SPIM), 653 761
Valence electrons, 145
Stochastic variational approach, Thylakoid membranes, 357
Variance optimization, 23
547
Time-dependent, 559
Variational Monte Carlo, 23
Substituent effects, 387
Topological analysis of electron VB analysis, 59
Superconducting condensation,
density, 231 VBSCF, 213
617
Torsional barriers, 249 Vibrational spectra, 291
Surface reactions, 423
Total z-electron energy, 627
Sutcliffe-Tennyson formulation,
109 Transition intensities, 681 Water cluster, 709
Symmetric group approach Transition probabilities, 479 Wave function, 145
(SGA), 123 Transition state, 315 Wave functions, 123