International Journal of Quantum Chemistry Author Index—Volume 72 Abu-Eittah, R. H. ory of Charge Transfer stituents and Chain Length on Through Bridged Systems, the Optical Properties of —; Al-Omar, A. M.: Electronic Absorption Spectra of Some 207 Poly( p-phenylenevinylene) Highly Perturbed N-Sul- Oligomers, 463 finylanilines: Molecular Or- Callis, P. R. See Fender, B. J., 347 Davison, S. G. See Burrows, bital Treatment, | Caneschi, A. B. L., 207 Adams, W. H. —; De Biani, F. F.; Kloo, L.; De Biani, F. F. See Caneschi, A., Zanello, P.: Magnetic and Re- 61 Definition of Eigenproblems dox Properties in Hydroxo- De Paz, J. L. G. See Catalan, J., Suited to Intermolecular Per- and Alkoxo-Bridged Fe(IID 421 turbation Theory, 393 Binuclear Complexes: A Den- Del Valle, J. C. See Catalan, J., Agren, H. See Minaev, B., 581 sity Functional Study, 61 421 Al-Omar, A. M. See Abu-Eittah, Carbo-Dorca, R. See Ponec, R., Diaz, C. See Catalan, J., 421 KR: Pe 85 Amos, A. T. See Burrows, B. L., Catalan, J. Ehara, M. See Xu, X., 221 207 El-Sayed, M. A. See Zou, B. S., —; Del Valle, J. C.; Diaz, C.; Arthurs, S. See Bouzida, D., 73 Palomar, J.; De Paz, J. L. G.; 439 Kasha, M.: Solvatochromism Fender, B. J. of Fluorophores with an In- Babinec, P. —; Short, K. W.; Hahn, D. K.; tramolecular Hydrogen Bond —; Leszezynski, J.: An Ab Initio Callis, P. R.: Vibrational As- and Their Use as Probes in Study of the Structures and signments for Indole with the Biomolecular Cavity Sites, 421 Properties of the XHj* and Aid of Ultrasharp Phospho- Cho, S. G. XH2* (X = C,Si, Ge) Dicat- rescence Spectra, 347 —,; Park, B. S.: Ab Initio and ions, 319 Freer, S. T. See Bouzida, D., 73 Density Functional Studies on Badenhoop, J. K. Fujima, K. See Ishikawa, H., 509 Bonding Nature of the N—N —; Weinhold, F.: Natural Steric Bonds in 1,2,5-Trinitro- Analysis of Internal Rotation Gehlhaar, D. K. See Bouzida, D., imidazole and 1,2,4,5-Tetra- Barriers, 269 73 nitroimidazole, 145 Gineityte, V. Bae, C. See Han, Y.-K., 139 Chu, S.-Y. See Su, M.-D., 405 The Matrix Form of the Non- Bochicchio, R. C. See Ponec, R., Cioslowski, J. canonical Theory of Molecu- 127 —; Varnali, T.: Systematic Analy- lar Orbitals, 559 Bouzida, D. sis of Substituent Effects. IL. Gnanakaran, S. —; Rejto, P. A.; Arthurs, S.; Col- Charges and Energies of —; Hochstrasser, R. M.: Effect of son, A. B.; Freer, S. T.; Atoms in Fluorochloro- Vibrational Coherence on Ro- Gehlhaar, D. K.; Larson, V.; ethanes, 331 tational Dynamics in Solu- Luty, B. A.; Rose, P. W.; Colson, A. B. See Bouzida, D., 73 tion, 451 Verkhivker, G. M.: Computer Czerwinski, M. Gurskii, L. I. Simulations of Ligand- Local Density Functional Theory Komarov, L. I.; Solodukhin, Protein Binding with Ensem- Applied to Spin Coupling in A. M.: Group of Symmetry of bles of Protein Conforma- Fe,S?* Supercluster, 39 the Periodic System of Chem- tions: A Monte Carlo Study of ical Elements, 499 HIV-1 Protease Binding En- Davidson, E. R. See Jarzecki, ergy Landscapes, 73 A. A., 249 Hahn, D. K. See Fender, B. J., 347 Burrows, B. L. Davis, W. B. Han, Y.-K. —; Amos, A. T.; Davison, S. G.: —; Wasielewski, M. R.; Ratner, —:; Bae, C.; Lee, Y. S.: Two-Com- Approximations in the The- M. A.: Influence of Sub- ponent Calculations of Spin- International Journal of Quantum Chemistry, Vol. 72, pp. 607-609 (1999) AUTHOR INDEX Orbit Effects for a van der Kosmidis, C. See Philis, J. G., 341 Multiconfigurational or Waals Molecule Rn,, 139 Monoconfigurational Henseler, D. Lahti, A. Hartree-Fock Formalism, 157 —; Rebentisch, R.; HohlIneicher, —; Hotokka, M.; Neuvonen, K.; Michl, J. See Raymond, M. K., G.: Interconversions of Z- Karlstrom, G.: A CASSCF 361 1 ,3,5-Hexatriene Conformers: Study on the Lowest 7 > z* Minaev, B. A Theoretical Study, 295 Excitation of Urocanic Acid, —; Agren, H.: Spin Upcoupling Hochstrasser, R. M. See 25 in Ethylene Activation by Pal- Gnanakaran, S., 451 Larson, V. See Bouzida, D., 73 ladium and Platinum Atoms, Hohlneicher, G. See Henseler, D., Lee, Y. S. See Han, Y.-K., 139 581 295 Lefebvre, R. Mishima, K. Hotokka, M. See Lahti, A., 25 High-Frequency Floquet Theory: —; Yamashita, K.: A Theoretical Test of the Applicability of Study on Quantum Control of Ishikawa, H. the Golden Rule, 261 Photodissociation Dynamics —; Yamamoto, K.; Fujima, K.; Leszczynski, J. See Babinec, P., by Ultrashort Chirped Laser Iwasawa, M.: An Accurate 319 Pulses, 525 Numerical Multicenter Inte- Li, © S: Mizobe, H. gration for Molecular Orbital —; Tang, A. C.: Vibration Spectra —; Shimada, H.; Shimada, R.: Theory, 509 and NMR Spectra of Octahe- Pressure-Induced Phase Tran- Iwasawa, M. See Ishikawa, H., dral (O, and O) Fullerenes, sitions of 1,2,4,5-Tetrafluoro- 509 199 benzene Crystal, 287 Lin, H. L. See Mebel, A. M., 307 Monkhorst, H. J. wJaien, D. V. S. See Nandel, F. S., Lin, S. H. See Mebel, A. M., 307 Views of a Molecule by Chemists Little, R. B. See Zou, B. S., 439 and Physicists, 281 Jarzecki, A. A. Lowdin, P.-O. —; Davidson, E. R.; Ju, Q.; Par- Connection Between Semi-Em- menter, C. S.: Scaled Quan- pirical and Ab Initio Methods Nakatsuji, H. See Xu, X., 221 tum Mechanical Study of in the Quantum Theory of Nandel, F. S. Vibrational Force Field for Molecular Electronic Spectra, —; Malik, N.; Singh, B.; Jain, p-difluorobenzene and _p- 379 D. V. S.: Conformational fluorotoluene, 249 Lu, L.-H. Structure of Peptides Con- Jensen, F. Density Functional Study of Tri- taining Dehydroalanine: For- Review of Theoretical Organic cyclo[3,3,1,1° ’]decane and mation of B-Bend Ribbon Chemistry, Volume 5 in the Tricyclo[3,3,1,1 *Idecsilane Structure, 15 Theoretical and Computa- and Their Halogen Deriva- Neuvonen, K. See Lahti, A., 25 tional Chemistry Series, tives, 189 edited by C. Parkanyi, 535 Lu, X. See Xu, X., 221 Palomar, J. See Catalan, J., 421 Jensen, J. O. See Zeroka, D., 109 Luty, B. A. See Bouzida, D., 7 Ju, Q. See Jarzecki, A. A., 249 Papadopoulos, M. G. See The- Jursic, B. S. Malik, N. See Nandel, F. %, 35 ologitis, M., 177 High-Level Ab Initio Computa- Matsen, F. A. Park, B. S. See Cho, S. G., 145 tional Study of Acetylene The Freeon Theory of Molecular Parmenter, C. S. See Jarzecki, Radical Cation and Anion Magnets. III. The Linear A. A., 249 Decomposition Process, 571 Polyene Model, 325 Philis, J. G. McGlynn, S. P. See Yao, X., 369 —; Kosmidis, C.: Searching for Karlstrom, G. See Lahti, A., 25 Mebel, A. M. the Conformers of -Butyl- Kasha, M. See Catalan, J., 421 = bin, Hos bin, S. Ae Ab benzene, 341 King, F. W. Initio Molecular Orbital and Ponec, R. Convergence Accelerator Ap- Density Functional Study of —; Bochicchio, R. C.: Nonlinear proach for the Evaluation of the C,H, 1, Complex in the Pair Population Analysis: The Some Three-Electron Inte- Ground and Excited Elec- Study of Basis-Set Depen- grals Containing Explicit r tronic States, 307 dence, 127 Factors, 93 Melo, A. —; Carb6-Dorca, R.: Chemical Kloo, L. See Caneschi, A., 61 —; Ramos, M. J.: A New Parti- bonds from the Condition of Komarov, L. I. See Gurskii, L. L., tioning Scheme for Molecular Minimal Pair Fluctuation: 499 Interacting Systems Within a Correlated Case, 85 AUTHOR INDEX 609 Ramos, M. J. See Melo, A., 157 Solodukhin, A. M. See Gurskii, Varnali, T. See Cioslowski, J., 331 Raptis, S. G. See Theologitis, M., L. I., 499 Verkhivker, G. M. See Bouzida, 177 Stankevich, I. V. See Seto, R., 101 7s Ratner, M. A. See Davis, W. B., Su, M.-D. Vivier-Bunge, A. 463 —; Chu, S.-Y.: Density Func- —; Uc, V. HL; Snepers, Y. G. Raymond, M. K. tional Theory of C—H Bond Two-Dimensional Treatment —; Michl, J.: Quantum Confine- Activation by Transition- of the Aldehydic Carbonyl ment Induced Collapse of a Metal Complex: A (7°- Torsion and Hydrogen Wag- Large to a Small Radius Self- C.H.)ML (M = Rh, Ir; L = ging in Gas-Phase Propanal, Trapped Exciton in a Per- CH,, CO, SH,, PH,) + CH, 41] methylated Polysilane Chain, Case Study, 405 361 . Suzuki, Y.-I. Wang, J. P. See Zou, B. S., 439 Rebentisch, R. See Henseler, D., Structure of Molecular Energy Wang, N. See Xu, X., 221 295 Levels of Homonuclear Di- Wasielewski, M. R. See Davis, Rejto, P. A. See Bouzida, D., 7 atomic Molecules, 597 W. B., 463 Rienstra-Kiracofe, J. C. Weinhold, F. See Badenhoop, Tang, A. C. See Li, Q. S., 199 —; Schaefer III, H. F.: Review of J. K., 269 Computational Thermochem- Theologitis, M. istry: Prediction and Estimation —; Screttas, G. C.; ; Raptis, S. G.; Xie, D. See Ya n, G., 53 Papadopoulos, M. G.: The Po- of Molecular Thermodynamics, Ati; X. edited by Karl K. Irikura and larizability and the Second —; Lu, X.; Wang, N.; Zhang, Q.; David J. Frurip, 233 Hyperpolarizability of Tet- Ehara, M.; Nakatsuji, H.: rakis(phenylethenyDethene Rose, P. W. See Bouzida, D., 73 CASSCF Study of Bonding in Ruttink, P. J. A. See Van Dam, and Several of Its Lithiated NiCO and FeCO, 221 H. J. J., 549 Derivatives, 177 Xue, Y. See Yan, G., 53 Rylov, Y. A. Tobias, I. Quantum Theory of Thermal Coupled Quantum-Classical De- Yamamoto, K. See Ishikawa, H., scription in the Schrodinger Fluctuations in DNA Mini- 509 plasmids, 357 Representation, 483 Yamashita, K. See Mishima, K., Trickey, S. B. 525 Rorp Ye7pl ypments of Applica- Samuels, A. C. See Zeroka, D., Kecent Devel¢ Yan, G. 109 tions of Modern Density Func- —; Xue, Y.; Xie, D.: Theoretical tional Theory, Jorge M. Semi- Schaefer III, H. F. See Rienstra- Studies of Force Fields and IR nario, ed., Volume 4 of Kiracofe, J. C., 233 Spectra of Isocytosine, 53 Theoretical and Computational Schmidt, P. P. Yao; X. Chemistry,y, |P . Politzer and Hall Model Reaction Surface for —; McGlynn, S. P.: Optogal- HCN, 473 E.R Maksi¢, Series Editor, vanism in a Neon Plasma, 369 155 Schuch, D Review of Recent Advances in Effective Description of the Dissi- Zanello, P. See Caneschi, A., 61 Density Functional pative Interaction Between Zerner, M. Simple Model-Systems and Methods—Part I, Delano P. Review of The Symmetric Group Chong, ed., Volume 1 of Re- [Their Environment, 537 in Quantum Chemist ‘y, DY cent / Advances in Computational Screttas, G. C. See Theologitis, Ruben Lee 533 Chemistry, D. P. Chong, Edi- M., 177 tor-in- ee Zeroka, D. Seto, R. —; Jensen, J. O.; Samuels, A. C.: -; Stankevich, I. V.: On an Ap- Uc, V. H. See Vivier-Bunge, A., Infrared Spectra of Some Iso- plication of the Intermediate 41] topomers of Isopropylamine: Hamiltonian Method for A Theoretical Study, 109 Molecular Systems, 101 Van Dam, H. J. J. Zhang, Q. See Xu, X., 21 Shimada, H. See Mizobe, H., 287 Van Lenthe, J. H.; Ruttink, P. J. Zou, B. S. Shimada, R. See Mizobe, H., 287 A.: Exact Size Consistency of —; Little, R. B.; Wang, J. P.; El- Short, K. W. See Fender, B. J., Multireference Moller- Sayed, M. A.: Effect of Differ- 347 Plesset Perturbation Theory, ent Capping Environments on Singh, B. See Nandel, F. S., 15 549 ’ the Optical Properties of CdS Smeyers, Y. G. See Vivier-Bunge, Van Lenthe, J. H. See Van Dam, Nanoparticles in Reverse Mi- A., 411] Er). 5, 049 celles, 439 International Journal of Quantum Chemistry Subject Index—Volume 72 initio, 145, 347, 571 Convergence accelerator, 93 HOMO and LUMO energies, 189 initio calculations, 25 Correlated pair density, 85 Homonuclear diatomic molecule, initio electronic structure cal- Coupling parameters, 39 597 culations, 319 Hydrogen molecule ion, 101 initio FIR spectrum determi- Dehydroalanine peptides, 16 Hydrogenlike atom, 499 nation, 411 Density functional, 145 Hydroxo- and alkoxo-bridged Ab initio force fields, 53 Density functional B3LYP dimers, 61 Ab initio methods, 379 method, 307 Hyperpolarizabilities, 177 Ab initio MP2, 307 Density functional theory, 249, 295, 319, 405 ; Acceleration frame, 261 Imidazole, 25 Acetylene rearrangement, 571 DFT calculation, 61 Indistinguishable integrals, 157 Adiabatic rapid passage, 525 Dissipation, 537 Indole, 347 Arginine—Carboxylate inter- DNA miniplasmids, 357 Infrared spectra, 109 actions, 157 Donor-acceptor complex, 307 Intermediate problem, 101 Donor bridge acceptor, 207 Argon matrix, 347 Intermolecular interaction en- Double-group configuration in- Asymptotic R dependence, ‘ ergy, 393 teraction, 139 Atomization energies, 189 Intermolecular potential energy, Dynamics, 295 393 Basis set, 127, 319 Effective dissipative Hamiltoni- Internal rotation barriers, 269 Bazley—Fox method, 101 ans, 537 Internally contracted states, 549 B-ribbon structure, 16 Effective Hamiltonian, 379 Intramolecular hydrogen bond, Biomolecular cavity sites, 421 Electron density, 145 42] Block-diagonalization problem, Electron-pair fluctuation, 85 Intrapulse pump-dump process, 559 Energy gaps, 189 525 Bond order, 597 Ensumble of protein conforma- Intrinsic reaction coordinate, 295 Bonding, 127, 221 tions, 73 lonization, 369 Bonding nature, 145 Ethylene, 581 lonization potentials, 189 Brillouin theorem, 559 Exchange repulsion, 269 Iron (III) dimers, 61 Butylbenzene, 341 Excitated states, 39 Isocytosine, 53 Exciton—phonon coupling, 361 Isopropylamine, 109 Capping, 439 Isotopomers, 109 CASSCF calculations, 25, 221 Floquet theory, 261 IR spectra, 53 Flourescence, 347, 361 CASSCF methods, 307 Fluorophores, 421 CCSD(T), 307 Jacobi elementary rotation Fragmentation pattern, 341 CdS nonoparticles, 439 scheme, 85 Free energy profiles, 73 Charge transfer, 207, 331 Jet-cooled, 347 Freeon dynamics, 325 Charge-transfer states, 307 C—H bonds, 405 y-turn mechanism, 16 Ladder operator, 597 Chemical bonds, 85 Gaussian quadrature rules, 509 Laplace transforms, 207 CIS, 307 Gaussian wave packet, 483 Large amplitude vibration Complex bonding patterns, 127 Geometrical optimization, 189 modes, 411 Conformation, 16 Golden rule, 261 LDF, 39 Conformational substrates, 73 Ground states, 221 Linear polyene model, 325 Conformers, 341 Linearized Huckel—Hubbard Conjugated polymers, 177 HCN, 473 spectra, 325 Convergence, 393 Heats of formation, 189 Lower bound, 101 International Journal of Quantum Chemistry, Vol. 72, pp. 610-611 (1999) SUBJECT INDEX Magnetic coupling, 61 Optogalvanism, 369 Semi-empirical methods, 379 Magnetic coupling constant, 325 Overlap integral, 509 Short-chain oligomers, 463 Methoxy groups, 463 Singlet-triplet splitting, 405 Model functions, 379 Pair fluctuation, 85 Size consistency, 549 Molecular and stabilization ener- Pariser—-Parr—Pople semiempiri- Solvatochromism, 421 gies, 157 cal Hamiltonian, 463 Spin catalysis, 581 Molecular coupled-cluster (MCC) Partitioning scheme, 157 Spin coupling, 39 method, 281 Periodic system, 499 Spin-orbit effect, 139 Molecular dynamics, 483 Perturbation theory, 393 Spin-orbit coupling, 581 Molecular dynamics simulations, Phase transition, 287 Stability of A state, 597 45] Phosphorescence, 347 Substituent effects, 331 Molecular electronics, 207 Photoacoustic, 369 Supercluster, 39 Molecular fragments, 331 Photoexcitation spectra, 439 Symmetry, 499 Molecular integral, 509 Photoisomerization, 25 Molecular recognition, 73 Plasma, 369 Temperature effect, 287 Moller—Plesset perturbation the- PM3, 177 Tetrafluorobenzene, 287 ory, 549 Polarizabilities, 177 Tetrakis(phenylethenyDethene, Monte Carlo docking, 73 Poly-A Ala, 16 177 Multicenter integral, 509 Polysilane, 361 Three-electron integrals, 93 Multiphoton ionization, 341 Potential-energy surface, 295, 473 Transition-metal dimer, 597 Trapped radiation, 369 Pressure effect, 287 Natural bond orbital (NBO) steric Probes, 421 Tricyclo[3,’3] ,de1cs,il1an°e , 189 analysis, 269 Projection operators, 549 Two-component calculation, 139 Nitroimidazole, 145 Propanal FIR aldehydic torsion Ultrashort chirped laser pulses, NMR spectra, 199 and wagging spectrum, 411 525 Nonadiabatic solvation, 451 Propenoic acid, 25 Unphysical states, 393 Noncanonical MOs, 559 Urocanic acid, 25 Nonlinear pair population analy- Quantum confinement, 361, 439 sis, 127 Quantum control, 525 van der Waals interaction, 139 Normal-mode frequencies, 109 Quantum-classical description, Variational principle, 101 N-sulfinylanilines, molecular or- 483 Vibration, 357 bitals, 1 Vibration frequencies, 189 N-sulfinylanilines, molecular Radical cation, 571 Vibration spectra, 199 spectra, 1 Radical ion, 571 Vibrational dephasing, 451 N-sulfinylanilines, spectra and Raman intensity, 287 Vibrational force field, 249 energetics, 1 Redox potential, 61 Vibrational—rotational coupling, N-sulfinylanilines, structure and Reduced density matrices, 157 451 geometry, 1 Relativistic effective core poten- Vibrations, 109, 347 Numerical integration, 509 tial, 139 Reverse micelles, 439 Wave operators, 379 Octahedral fullerenes, 199 Rotamers, 341 Wavepacket dynamics, 451 Oligomers, 463 Wavepacket propagation, 525 One-electron density matrix Saturated organic molecules yy 5He5 9 Wide and narrow bands, 207 1,3,5,7-tetrahalotricyclo Scaled quantum mechanical Writhing number, 357 [3,3,1,1° ’]d ecsilane, 189 (SQM) quadratic force field, Open quantum systems, 537 249 Zeroth-order Hamiltonian, 549 Optical absorption spectra, 463 Self-trapped exciton, 361 Z-hexatriene conformers, 295