REVIEWS IN COMPUTATIONAL CHEMISTRY

Subject Index, Volume 15 (2000)

The numbers following each term refer to the pages on which it is mentioned. Computer programs are denoted in boldface; databases and journals are in italics. (This document does not contain the minor corrections that were made to the proofs.)

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Ab initio molecular dynamics, 119
Ab initio molecular orbital theory, 4, 152, 155, 162
Academic appointments in Canada, 223, 225, 234
Accuracy of G2 and G3 methods, 168, 175
ACES
, 153
Acetaldehyde, 173
Acetamide, 173
Acetic acid, 173
Acetone, 173
Acetyl chloride, 173
Acetyl fluoride, 173
Acids, 194
Acrylic acid, 196
Acrylonitrile, 173
Acylcyclopropenes, 123
ADF
(Amsterdam density functional package), 153
Adiabatic reaction, 89, 121
Alberta Symposium on Quantum Chemistry, 218, 241
AlCl3, 171
Alcohols, 194
Aldehydes, 194
AlF3, 171
Alkanes, 194
Alkenes, 194
Alkynes, 194
Allene, 172
Allinger, N. L., x
Allyl radicals, 123
AM1, 152, 183, 184, 201
Ambident radicals, 42
American Conference on Theoretical Chemistry, 220
Amines, 194
AMPAC
, 153
Analytical gradients, 109
Antisymmetrization, 17
Aromatic compounds, 90, 92
ASPEN
, 189
Atomic enthalpies of formation, 149
Atomic natural orbitals (ANO), 157
Atomic orbitals (AO), 12
Atomic species, 167
Atomic structure, 214
Atomization energy, 151, 155
Atoms in molecules approach (AIM), 65
Aufbau principle, 109
Austin Model 1 (AM1), 183
Avoided crossing, 90, 91, 99, 121
Aziridine, 173
Azoalkanes, 121

B3LYP functional, 38, 152, 154, 156, 168, 179, 180, 181, 182
B3P86 functional, 182
B3PW91 functional, 180, 182
BAC-MO4 method, 152
Bader, Richard, 220
Barrier controlled reaction, 94
Barrierless reaction path, 94, 129
Barriers, 92, 95
Basis set superposition error (BSSE), 70
Basis sets, 148
Basis set 6-31+G(d), 186
Basis set 6-311++G(3d2f,2df,2p), 188
Basis set 6-311+G(3df,2p), 161, 180, 185, 186
Basis set 6-311G, 164
Basis set 6-311G(2d,d,p), 177
Basis set 6-311G(2df,p), 185
Basis set 6-311G(d,p), 159, 161, 163, 185, 186
Basis set 6-31G(2df,p), 187
Basis set 6-31G(d), 158, 161, 164, 165, 168, 175, 178, 186
Basis set 6-31G(d,p), 178
Basis set 641(d), 164
Basis set DZ+d, 123
Basis set TZ2P, 52
BCl3, 171
Becke-3-Lee-Yang-Parr (B3LYP) functional, 38, 152, 154, 156, 168, 179, 180, 181, 182
Becke-88 functional, 52
Becke-88-Perdew-86 (BP86) functional, 38, 58, 74, 180
BeH, 170
Benson group, 194, 195, 196
Benson's group additivity method, 152, 193, 197
Benson's rules, 154
Benson's second-order group contribution, 197
Benzene, 105, 106, 122, 155, 172, 196
Benzvalene, 105
Beowolf clusters, 148
BF3, 171
Bicyclobutane, 172
Biological molecules, 245
BLYP functional, 152, 179, 182
Bond additivity approach, 179
Bond density, 18
Bond dissociation energy, 70, 236
Bond dissociation enthalphy (BDE), 36
Bond energy decomposition, 4, 44, 51, 68
Bond energy tables, 191
Bond energy, 51, 155, 190
Bond length, 21
Bond strength, 191
Born repulsion, 12
Born-Oppenheimer approximation, 96, 243, 244
BP86, 182
BPW91 functional, 180, 182
Branching space, 100, 101
Brock University, 229, 232
Brueckner doubles, 163
Buckingham, A. D., 235, 271
Buckminsterfullerene, 219
Burnett effects, 252
Butadiene, 122, 172
Butane, 172
t-Butyl radical, 174

C2Cl4, 172
C2F4, 172
C2H2, 170
C2H4, 170
C2H6, 170
C60, 219
CADPAC
, 153
Canadian Association of Theoretical Chemists, 222
Canadian demographics, 223
Canadian Journal of Chemistry
, 218, 242
Canadian Journal of Physics
, 214
Canadian Society for Chemistry, 243
Canadian Symposium on Theoretical Chemistry, 220, 242
Canadian universities, 213
Canonical orbitals, 20
Carbon monoxide, 20
Carbon-lithium bond, 65, 71
Carbon-nitrogen dimers, 15, 17, 23, 30, 32, 35, 36, 40, 44
Carbon-phosphorus dimers, 35, 39, 40, 44
Carboxylic acids, 194
Carleton University, 220, 229
Carotenoids, 88
Case-Western Reserve University, 217
CASSCF/MP2, 109
Catalysis, 236
Catchment region, 136
CBS-4, 156, 162, 170, 175, 176
CBS-lq, 156
CBS-Q, 152, 156, 162, 169, 170, 176
CBS-q, 162, 169
CBS-QB3, 156, 169, 170, 176
CBS-RAD, 177
CCl4, 171
CCNN, 36, 40
CCPP, 40
CF3CN, 172
CF4, 168, 171
CH2Cl2, 148, 173
CH2F2, 173
CH3Cl, 171
CH3Li, 65, 66, 70, 73
CH4, 170, 185, 186
Chaos, 249
Charge distribution, 73, 129, 132
Charge transfer, 24, 28, 42, 130
CHCl3, 173
Chem3D
, 153
Chemical Abstracts Service (CAS), xi
Chemical accuracy, 155, 156
Chemical bonding, 2, 11, 18, 240
Chemical Institute of Canada, 215
Chemical oscillations, 254
Chemisorption, 236, 240
Chemistry in Canada
, 239
CHETAH
(Chemical Thermodynamic and Energy Release), 197, 198, 200
CHF3, 173
Chirality, 245
Chlorobenzene, 196
Chlorocyclopropane, 195
cis-trans isomerization, 90
Cl2, 148, 171
ClF3, 172
ClNO, 172
CNCN, 35, 44
CNDO/INDO
, vii
CNNC, 23, 30, 35, 44
CO, 170
CO2, 155, 171
COF2, 172
Coherent control, 249
Cold excited state, 118
Collecting funnels, 92
Collision theory, 243
COLUMBUS
, 109
Combustion measurements, 148
Complete active space self-consistent field (CASSCF), 8, 25, 105, 140
Complete basis set limit, 152, 157
Complete basis set methods (CBS), 149, 169
Complete neglect of differential overlap (CNDO), 183
Comptes Rendus de l'Academie des Sciences
, 217
Computational chemistry in Canada, 213, 223
Computational thermochemistry, 201
Computer-aided drug discovery, 245
Concordia University, 233
Condensed phase thermochemistry values, 200
Configuration interaction (CI), 91, 100
Configuration interaction - singles (CIS), 108, 140
Conical intersection funnel, 94
Conical intersection optimization, 110
Conical intersections, 89, 90, 91, 95, 96, 98, 100, 101, 102, 105, 112, 113, 115, 122, 123, 133
Conjugated hydrocarbons, 121, 122
Constrained geometry optimization, 111
Contour plot, 17, 43, 64, 72
Core orbitals, 13, 19, 20, 32
Core-valence effects, 157, 175
Correction for the gas phase, 199
Correlation consistent basis sets, 148, 157
Correlation effects, 3, 4, 6, 7, 8, 154, 159, 163, 175, 179
Correlation functional, 180
COS, 171
Cotton-Mouton effect, 245
Coulomb hole, 9, 26
Coulomb repulsion, 3
Coulson, Charles A., 235
Counts, Richard W., v, vii, x
Coupled clustered theory, 156, 163, 250
Coupled electron pair approximation, 38
CPCP, 35, 39, 44
CPPC, 35, 39, 44
CPU times, 15, 175
Cr(CO)6, 27
Critical phenomena, 248
CS2, 171
Csizmadia, Imre, 220
Current Contents
, 242
Cyanogen, 35, 173
Cyclobutane, 172
Cyclobutene, 91, 172
Cyclohexadiene, 107, 116, 122, 135
Cyclohexadiene/hexatriene photochemical interconversion, 117
Cyclohexane, 192
Cyclohexene, 192
Cyclopentenes, 124
Cyclopropane, 172
Cyclopropene, 172

Dalhousie University, 214, 229, 232
Davidson, Ernest, 218
Decay channel, 94
Decay paths, 112
Decay region, 134
deMon
, 237
Density derivatives, 6
Density functional theory (DFT), 1, 2, 152, 154, 163, 168, 180, 201, 237, 254, 258, 264
Density functionals, 237
Density functionals: B3LYP functional, 38, 152, 154, 156, 168, 179, 180, 181, 182
Density functionals: B3P86 functional, 182
Density functionals: B3PW91 functional, 180, 182
Density functionals: Becke-3-Lee-Yang-Parr (B3LYP) functional, 38, 152, 154, 156, 168, 179, 180, 181, 182
Density functionals: Becke-88 functional, 52
Density functionals: Becke-88-Perdew-86 (BP86) functional, 38, 58, 74, 180
Density functionals: BLYP functional, 152, 179, 182
Density functionals: BP86 functional, 182
Density functionals: BPW91 functional, 180, 182
Density functionals: LY functional, 180
Density functionals: Perdew-86 functional, 52
Density functionals: Perdew-Burke-Ernzerhof exchange-correlation functional, 181
Density functionals: Perdew-Wang-91 exchange-correlation functional, 52
Density functionals: SVWN functional, 180, 182
Density functionals: X-alpha functional, 52
Desktop computers, 148
Determinantal wavefunction, 8
Deviations of calculated enthalpies of formation, 170
Dewar, Michael J. S., viii, 266
Diagonalization, 20
Dialkyl sulfide dimer radical cations, 51
Diatomic molecules, 96, 99, 214
Diazoalkenes, 123
Diazomethane, 123
Dicarbon, 36
Diffuse functions, 159, 165
Dimethyl sulfide, 173
Dimethyl sulfoxide, 173
Dimethylamine, 173
Dimethylether, 173
Dissociation energy, 151
Donor-acceptor interactions, 24, 28, 30, 36
Double cone, 100
Double-stranded polymers, 249
Dynamic electron correlation, 108

Effective external potential, 3
Effective Hamiltonians, 9, 238
Ehrenfest force, 120
Electron affinities, 151, 155, 162, 175
Electron correlation, 11, 148, 156, 250
Electron density of proteins, 246
Electron density, 2, 5, 17, 43. 64, 72, 154
Electron pair bond, 30, 34, 46, 65
Electron-electron Coulomb repulsion, 5, 8
Electron-nuclear attraction energy, 5, 7, 8
Electronic effects, 57
Electronic excitation energy, 28
Electronic spectroscopy, 216
Electronically excited state reaction paths, 88
Electrostatic potential, 3, 4
Elliptic cone model, 116
Elliptic conical intersection, 114
Elliptic double cone, 98
Empirical methods, 201
Empirical parameters, 152
Empirical schemes, 152
Energy absorption, 89
Energy corrections, 160, 166, 176
Energy decomposition, 4, 33
Energy gap law, 91
Energy minimization, 4
Enones, 121, 123
Enthalpies of formation, 147, 149, 150, 155, 162, 175, 185, 190
Enthalpies of fusion, 200
Enthalpies of reaction, 190
Enthalpies of vaporization, 200
Enthalpy corrections, 151
Entropies of fusion, 200
Entropies of vaporization, 200
Entropy, 151
Equation-of-motion (EOM), 108
Equilibrium statistical mechanics, 256
Error bars, 155
Esters, 194
Ethanethiol, 173
Ethanol, 173
Ethers, 194
Ethyl chloride, 173
Ethylamine, 173
Exact kinetic energy, 7
Exchange energy, 3, 6
Exchange functional, 180
Exchange holes, 9
Exchange repulsion, 12
Exchange-correlation potential, 3, 6
Excitable media, 254
Excitation energies, 12
Excited Kohn-Sham determinants, 11
Excited state charge distribution, 132
Excited state density, 12
Excited state dynamics, 88
Excited state energy barriers, 94
Excited state potential energy surface, 88, 103, 111
Excited state reaction paths, 119, 122
Excited state structures, 88
Excited states, 96, 123
Expo 67, 218
Extended Hückel theory (EHT) method, 10, 217
External local potential, 5
Extrapolation methods, 156

F2, 171
F2O, 172
Faraday effect, 245
Fast radiationless decay channels, 92
Fast radiationless decay, 90
Femtosecond spectroscopy, 95
Fermi golden rule, 90
Fermi hole, 9
Fermion wavefunctions, 17
FH, 170
First-order saddle point, 40
Fluorescence lifetime, 92
Fluorescence, 90
Fock operator, 9
Formic acid, 173
FORTRAN, vi
Fourth-order Møller-Plesset perturbation theory, 159
Fourth-order saddle point, 40
Fraga, Serafin, 220
Fragment molecular orbitals (FMOs), 12, 20, 50
Fragment orbital interactions, 53
Franck-Condon factors, 90
Franck-Condon point, 92, 108
Franck-Condon region, 104, 126
Franck-Condon structure, 95
Free energies of formation, 151
Frontier orbitals, 13, 33, 34, 40, 132
Frozen core approximation, 164, 187
Fullerenes, 218, 219
Fulvene, 105, 106
Funnel region, 88
Funnels, 92, 95, 124
Furan, 174

G2, 149, 156, 158, 160, 162, 168, 170, 179, 185
G2 energy, 159
G2 test set, 155, 170, 171
G2 theory, variations, 161, 164
G2(B3LYP/MP2/CC), 163
G2(BD), 163
G2(CCSD), 163
G2(MP2) theory, 156, 160, 161, 162, 170, 179, 186
G2(MV2,SVP) theory, 156, 160, 161, 162
G2/97 test set, 155, 161, 168, 175
G2Q, 164
G3, 149, 152, 156, 158, 162, 165, 166, 168, 170, 179, 186, 201
G3 energy, 167
G3 theory, variations, 168
G3(MP2), 156, 162, 166, 168, 170, 179
G3(MP2)//B3LYP, 175
G3(MP3), 156
G3/B3LYP, 175
G3Large, 165
GaF3, 164
GAMESS
, 109, 153
Gas phase thermodynamic data, 192, 200
Gaseous atoms, 150
Gauche effects, 193
Gaussian 76
, vii
Gaussian 94
, 109, 111, 161, 177
Gaussian 98
, 139, 153, 169, 177, 188, 201
Gaussian basis sets, 242, 248
Gaussian-1 theory (G1), 152, 158
Gaussian-2 theory (G2), 149, 152, 156, 158, 160, 162, 168, 170, 179, 185
Gaussian-3 theory (G3), 149, 152, 156, 158, 162, 165, 166, 168, 170, 179, 186, 201
Generalized gradient approximations (GGA), 3
Generalized valence bond-localized Møller-Plesset method (GVB-LMP2), 179
Geodesic design, 219
Geometry optimization, 110
Glyoxal, 173, 251
Gradient difference vector, 100
Gradient optimization method, 94
Gram-Schmidt orthogonalization, 19
Gramicidin channel, 237
Graphite, 148, 149, 150
Ground state, 88, 89, 96
Ground state energy, 2
Ground state relaxation paths, 108, 122, 133
Group contribution methods, 193, 194
Group orbitals, 217

H2CO, 171
H2COH, 171
H2NNH2, 171
H2S, 52
H3, 105, 114
H3CSH, 171
Hagstrom, Stanley A., vi
Hamiltonians, 4, 119
Harmonic frequencies, 158
Hartree, D. R., 286
Hartree-Fock (HF) kinetic energy, 7
Hartree-Fock (HF) molecular orbital theory, 4, 75, 163
Hartree-Fock (HF) wavefunctions, 8, 11
Hartree-Fock determinantal energy, 6
Hartree-Fock exchange potential, 3
Hartree-Fock orbitals, 4, 5
Harvard University, 255
HCl, 192
HCN, 170
HCO, 170
Heat capacities, 189
Helium molecule, 18
Hepta-2,4,6-trieniminium cation, 137
Heptatrienyl radicals, 123
Herzberg, Gerhard, 214, 221
Hessian, 109, 110
Heterosymmetric biradicaloid, 132
Hexatriene, 107, 116, 122, 135
Higher level correction, 159, 165
Hirshfeld atomic charge, 73
Hirshfeld, Joseph O., 235, 265
HOCl, 171
Hoffmann, Roald, 221
Hohenberg-Kohn-Sham theory, 11
Hohenherg-Kohn theorem, 2, 5, 6
Hole density, 9
HONDO
, 245
HOOH, 171
Hot system, 112
Housanes, 124
HS, 174
Hybrid quantum mechanical/force field (MM-VB), 119
Hydrides, 157
Hydrocarbon photochemistry, 123
Hydrocarbons, 90, 121, 122, 155, 162, 168, 169, 175, 182, 184, 217
Hydrogen bonds, 237, 243
Hydrogen gas, 150
Hydrogen molecule, 9, 18, 21, 34, 148, 149, 150, 174
Hyperchem
, 153
Hyperline, 100

Illinois Institute of Technology, 241
Imaginary vibrational frequencies, 58, 101, 114, 138
Independent particle model, 5
Indiana University, Bloomington, Chemistry Department, v
Industrial chemistry, 192
Initial excited state geometry, 90
Initial molecular motion, 134
Initial relaxation direction (IRD), 104, 114, 115
Inorganic hydrides, 155, 162, 168, 175, 182, 184
Integrated projected population (IPP), 65
Intermediate neglect of differential overlap (INDO), 181
Internal conversion (IC), 89, 92, 104, 124
International Congress of Quantum Chemistry, 220
Internet, x, xiii
Interpolation and extrapolation, 198
Intersection space, 100
Intersystem crossing (ISC), 124
Intraorbital interference factor, 176
Intrinsic reaction coordinate (IRC), 104, 112
Inversion barrier, 56, 57, 58
Ionization potentials (IP), 151, 155, 162, 175
Irreversible thermodynamics, 254
Isobutane, 172
Isobutene, 172
Isodesmic reaction schemes, 152, 158, 179
Isomeric effects, 193
Isopropanol, 174

J2, 152, 179
Jaguar
, 153
Jahn-Teller, 56
Jahn-Teller degeneracy, 102, 105
Jahn-Teller distortion, 1169
Journal of Physical Chemistry
, 220

Ketene, 173
Ketones, 194
Kinetic energy operator, 3
Kinetic repulsions, 12, 18
Kohn, Walter, 286
Kohn-Sham (KS) density functional theory, 1, 4
Kohn-Sham determinant, 23
Kohn-Sham Hamiltonian, 9, 25
Kohn-Sham kinetic energy, 7
Kohn-Sham molecular orbital method, 75
Kohn-Sham orbitals, 5, 23
Kohn-Sham potential, 3, 4
Koopmans' theorem, 240
Kyushi University, 242

Landau-Zener model, 89
Laplacian, 6
Laplacian of electron density, 262
Laurentian University, 229, 232
Laval University, 225, 231, 246
Li2, 22, 170
LiF, 170
LiH, 170
Linear scaling methods, 245
Lithium molecule, 21, 32
LOADER
, 197
Local chemical bond, 34
Local density approximation (LDA), 3, 6, 51, 52
Local density gradients, 180
Local DFT, 119
Local potential, 3
Local spin density functional, 180
Localized exchange-correlation hole, 10
Low energy electron diffraction, 240
Löwdin, P.-O., 271
LY functional, 180

Magnetic field effects, 252
Magnetic fields, 245
Many-body problem, 2
Many-electron correlation problems, 250
Marcus, Rudolph A., 285
Markov chain, 247
Mass-weighted Cartesian coordinates, 136
Mass-weighted internal coordinates, 116
Massively parallel computer systems, 148
Maxima, 96
McGill University, 213, 218, 224, 225, 227, 230, 232, 253
McKoy, Vincent, 285
McMaster University, 220, 227, 231, 232, 244
Mechanistic organic photochemistry, 121
Memorial University, 231
Methane, 149, 150
Methyl cyanide, 173
Methyl ethyl ether, 174
Methyl formate, 173
Methyl nitrite, 173
Methyl silicane, 173
Methylamine, 173
Methylene cyclopropane, 172
Methylenecyclopentene diradical, 134
Methyllithium oligomers, 73
Methyllithium, 65, 66, 70, 74
MINDO, 152, 183, 184
MINDO/1, 183
MINDO/2, 183
MINDO/3, 152, 183, 184
MINDOH/2', 183
Minima, 96
Minimum energy path (MEP), 88, 112, 130
Missing groups, 197
Mixed state dynamics, 120
MNDO
, 109
MNDO/d, 183
Modified Neglect of Diatomic Overlap (MNDO), 38, 183
MOLCAS
, 109
Molecular clusters, 253
Molecular dynamics (MD), 237, 256
Molecular engineering, 245
Molecular mechanics (MM), 110, 152
Molecular mechanics valence bond (MM-VB), 110, 119
Molecular orbital (MO) model, 2, 152, 155, 162
Molecular shape complementarity, 245
Molecule-dependent parameters, 156, 178
Molecule-independent parameters, 156, 201
Møller-Plesset calculations, 38
Møller-Plesset (MP) perturbation theory, 38, 74, 158, 165
MOLPRO
, 153, 161
Monte Carlo simulations, 247
MOPAC
, viii, 153
Mount Saint Vincent University, 232
MP2 method, 109, 163
Mulliken population analysis, 27, 68, 129
Mulliken, Robert S., 235
Multicoefficient correlation method (MCCM), 178
Multiple funnel, 127
Multiple spawning method, 120
Multireference configuration interaction (MR-CI), 109

N2O, 172
NaCl, 171
National Research Council of Canada (NRC), 214, 216
National Resource for Computational Chemistry (NRCC), viii
National Sciences and Engineering Research Council of Canaada (NSERC), 215, 224
Natural population analysis (NPA), 65, 73, 74
NCCN, 15, 17, 23, 30, 35, 44
NCNC, 23
Neglect of diatomic differential overlap (NDDO), 181
NF3, 172
NH3, 170
NIST
, 197
NIST Standard Reference Database
, 197
Nitrogen molecule, 7, 36
Nitromethane, 173
NMR chemical shifts, 236
NMR relaxation, 238
NMR spin dynamics, 255
NO, 171
NO2, 174
Nobel Prize in chemistry, 214, 219, 221, 286
Nodal patterns, 10
Nonadiabatic coupling effects, 96
Nonadiabatic events, 104, 119
Nonadiabatic radiationless decay, 89
Nonadiabatic reaction path, 92
Non-interacting electrons, 6
Non-transition-metal elements, 164
Noncrossing rule, 91, 96, 97, 99
Nonequilibrium statistical mechanics, 248, 254
Nonlinear dynamics, 248, 254
Nonlinear optics, 244
Nonlocal corrections, 237
Nonlocal DFT, 3, 38, 58
Nuclear attraction, 9
Nuclear dynamics, 120
Nuclear field, 9
Nuclear magnetic resonance (NMR), 236, 238, 254, 255
Nuclear potentials, 5
Nuclear quadrupole resonance spectroscopy, 254
Nuclear spin relaxation, 256
Nucleus-nucleus Coulombic repulsion, 21
NWCHEM
, 153

O2, 171
O3, 172
Octatetraene, 93, 103, 122
One-electron wavefunction, 4, 5
Optical data storage, 88
Orbital interaction, 23, 40
Orbital interaction diagram, 29, 32, 45, 61, 67, 70
Organic molecules, 123
Organic photochemistry, 92
Organolithium chemistry, 65
Organolithium oligomers, 65
Overlap integral, 19, 176
Overlap repulsion, 12
Oxford University, 247
Oxirane, 173

P2, 171
Pair bond wavefunction, 30
Parameterized correlation method (PCI-X), 178
Parametric method number 3 (PM3), 152, 183, 184, 201
Pattern formation, 248
Pauli antisymmetry principle, 12
Pauli exclusion principle, 55
Pauli principle, 14, 20, 21
Pauli repulsions, 4, 12, 14, 23, 29, 34, 47, 49, 54, 55
PCCP, 35, 39, 44
PCI-X, 152
PCMODEL
, 153
Peaked conical intersections, 103
Pentadienyl radicals, 123
Percolation theory, 249
Perdew-86 functional, 52
Perdew-Burke-Ernzerhof exchange-correlation functional, 181
Perdew-Wang-91 exchange-correlation functional, 52
Permanganate ion, 26
Permutation operator, 16
Personal computers (PCs), 148
Perturbation, 4, 250
PF3, 172
Phase transitions, 255
Phopholipid bilayers, 238
Photobiological systems, 88
Photochemical mechanisms, 108
Photochemical reaction coordinate, 139
Photochemical reaction path, 95
Photochemical reactions, 87, 89
Photochemistry, 87, 95
Photoelectron spectroscopy, 10, 35
Photoisomerization, 129, 130, 137
Photolysis, 128
Photophysical process, 89
Physics in Canada
, 215
Pi bonding, 47
Pi-electron approximation, 217
Planck, Max, Institute, 258
PM3, 152, 183, 184, 201
Polar bonds, 66
Polar molecules, 65
Polarization, 24, 28
Polarization functions, 158, 159, 165, 169
Polyaromatics, 194
Polyatom
, 269
Polyatomic molecules, 96, 214
Polyene radicals, 105, 122
Polyenes, 92, 121, 122
Polymer adsorption, 249
Polysaccharides, 249
Pople, John, vii
Potential energy surface (PES), 88, 92, 94, 96, 110, 178
Potential optimized discrete variable representation, 237
PPDS
(Physical Property Data Search), 197
Primitive basis functions, 27
Princeton University, 256
Product formation, 89
Projection operator, 112
Propane, 172, 188
Propyl chloride, 174
Propylene, 172
Propyne, 172
Protein complexes, 88
Protein folding, 246
Protein structure prediction, 238
Proton affinities, 151, 155, 162, 175
Protonated imines, 129
Protonated Schiff bases, 129, 137
Pyramidalization, 56, 62, 71
Pyrazine, 194
Pyrazoline, 124
Pyridazine, 194
Pyridine, 174, 194
Pyrimidine, 194
Pyrrole, 174

Q-Chem
, 153
QCPE Bulletin
, vii
Quadratic configuration interaction, 157, 159, 163, 165
Quadrature discretization method (QDM), 240
Qualitative MO theory (QMO), 4, 11
Quantum chemical methods, 155
Quantum chemical programs, 153
Quantum chemistry, 1, 152, 216, 240
Quantum Chemistry Program Exchange (QCPE), v, vii, xi
Quantum interference effects, 249
Quantum yields, 119, 121, 136, 140
Quasi-ergodic problems, 247
Queen's University, 220, 224, 225, 227, 228, 231, 232, 233, 255

Radiationless deactivation, 90
Radiationless decay, 90, 121, 134
Radiationless decay channel, 92
Radiationless transitions, 104, 121
Radicals, 155, 162, 168, 175, 177, 182, 184
Reaction coordinate, 90, 95
Reaction dynamics, 88
Reaction enthalpy, 148, 189
Reaction kinetics, 256
Reaction mechanisms, 87
Reaction path branching, 95
Reaction path, 88
Reaction-diffusion equations, 248
Real crossings, 90, 121
Real surface crossing, 91
Reduced density matrices, 255
Relativistic effects, 157
Relaxation channels, 114
Relaxation paths, 108, 116, 118
Renner-Teller degeneracy, 102, 111
Renormalization group methods, 255
Resonance formula, 132
Resonance integral, 31
Response theories, 108
Retinal chromophore, 90
Retinals, 88
Ring strain, 190, 195, 196
Ring strain effects, 193
Rotation, 151
Royal Military College of Canada, 230
Rydberg orbitals, 217

Saddle points, 92, 95, 96, 110, 112
Saint Mary's University, 228
Salahub, Dennis, 216, 221, 282
Salem, Lionel, 272
Sandorfy, Camille, 216, 218, 223
Scaling all correlation energy (SAC), 177
Scaling methods, 177
Schiff bases, 121, 129, 137
Schlegel, H. Bernard, 286
Schrödinger equation, 3, 97, 152
SciFinder
, xi
Search engines, xiii
Second-order group contribution method, 193
Second-order Jahn-Teller effect, 56
Second-order Møller-Plesset perturbation theory, 38, 105, 158
Second-order saddle point, 39
Secular equation, 98
Self-consistent field (SCF), 140
Self-interaction correction, 9
Semi-ab initio method 1 (SAM1), 183
Semiclassical trajectories, 95, 108, 118
Semiempirical calculations, 4
Semiempirical molecular orbital methods, 11, 109, 152, 154, 181, 201, 254
Senftleben-Beenakker effect, 238, 252
Shape analysis, 245
Shull, Harrison, v, x
Si2H6, 171
SiCl4, 172
SiF4, 168, 172
SiH4, 170
Simon Fraser University, 220, 226
Single-determinental wavefunction, 4
Singlet-triplet intersections, 90
Singly occupied molecular orbitals (SOMO), 13, 33, 34, 40, 132
Slater determinant, 4, 19
Slater, John C., 235
Slater-Condon rules, 30
Sloped conical intersection, 94, 95, 103, 110, 120
Smith, Vedene, 220
SO2, 155, 171
Software, v, 108
Software piracy, xii
Spartan
, 153
SPECTROS
, 245
Spectroscopy, 216, 243
Spin contamination, 164, 169, 178
Spin-orbit corrections, 167
Spin-orbit effects, 157
Spin-orbit energy corrections, 164
Spin-projected Møller-Plesset theory, 163
Spin-restricted Hartree-Fock (RHF), 158
Spin-spin coupling constants, 237
Spin-unrestricted Hartree-Fock (UHF), 158
Spiropentane, 172
Split-valence plus polarization basis, 161
Standard enthalpies of formation, 148, 149
Standard states, 151
Statistical mechanics, 238
Steepest descent, 110, 114
Stereochemistry, 248
Steric crowding, 23
Steric effects, 195
Steric repulsion, 12, 14, 18, 28, 55, 64
Stewart, James J. P., viii
STN databases, xii, xiv
Stochastic theory of chemical rate processes, 248
Styrene, 110
Sulfides, 194
Supercomputer, 148
Superminicomputers, viii
Surface chemistry, 250
Surface crossings, 89
Surface hop, 104, 119, 134
Surface-hopping method, 96
SVWN, 182
SVWN functional, 180
Swiss Federal Technical Institute (ETH), 255
Symmetrized fragment orbital (SFO), 28
Symmetry, 245
Symmetry breaking, 251

Terminology, xiii
Test sets, 154
Theoretica Chimica Acta
, 253
Theoretical chemistry, 213, 215
Theoretical Chemisty Accounts: Theory, Computation, and Modelling
, 253
Theoretical predictions, 155
Theoretical thermochemistry, 148
THERM/EST
, 197
Thermochemistry, 147
Thermodynamic cycle, 150, 151
Thiirane, 173
Thiophene, 174
Three-electron bond, 4, 49
Three-electron conical intersections, 122
Time dependent equation-of-motion (EOM), 140
Time-dependent density functional theory (DFT), 108, 140
Time-dependent Schrödinger equation, 119, 120
Toxicological risk assessment, 245
Trajectory-surface-hopping-algorithm, 119
Transition metal (TM) complexes, 10, 20
Transition metal clusters, 236
Transition state, 88, 101, 164
Transition structure, 111, 114
Transition vector, 114
Translation, 151
Transport properties, 252, 254
Trent University, 233
Trial wavefunction, 12
Trimethylamine, 174
Two-center, one-electron bond, 34
Two-center, three-electron bond, 34
Two-center, two-electron bond, 34
Two-electron integrals, 154

Ultrafast laser techniques, 95
Ultrafast photochemical processes, 95
Ultrafast radiationless decay, 122
Umbrella sampling, 247
Unavoided crossing, 91
Unimolecular reactions, 246
Unimolecular rearrangements, 37
University of Alberta, 218, 224, 225, 228, 232, 241
University of British Columbia, 220, 224, 225, 226, 227, 229, 230, 233, 238, 247
University of Calgary, 226, 227, 228, 229, 230, 241
University of Chicago, 214, 242
University of Guelph, 228, 229, 230, 231
University of Illinois, 256
University of Lethbridge, 230, 232, 233
University of Manitoba, 227, 228, 231, 232
University of Moncton, 229
University of Montreal, 216, 218, 223, 225, 226, 230, 231, 232, 233, 236
University of Nancy, 246
University of New Brunswick, 225, 230, 231
University of Northern British Columbia, 233
University of Ottawa, 220, 225, 231, 233, 244
University of Saskatchewan, 214, 225, 230, 245
University of Sherbrooke, 228, 231, 246
University of Szeged, 216
University of Toronto, 213, 220, 224, 225, 226, 228, 229, 231, 233, 246
University of Victoria, 227
University of Waterloo, 220, 225, 227, 228, 229, 230, 250
University of Western Ontario, 224, 226, 227, 228
University of Windsor, 227
University of Winnipeg, 231
Unrestricted Hartree-Fock (UHF) method, 178

Valence bond (VB) structures, 30, 42
Valence bond (VB) theory, 34, 49, 110, 238
Valence electrons, 159, 187, 217
Valence orbitals, 13, 19, 20
van der Waals dimers, 253
Vaporization enthalpies, 192
Variational principle, 2
VAX 11/750 computer, 275
Vertical excitation energies, 109
Vinyl chloride, 173
Vinyl fluoride, 173
Voronoi deformation density (VDD), 66, 73

W1 method, 152, 157
W2 method, 152, 157
Wahl, Chris, 218
Walden's rule, 200
Waldmann-Snider equation, 238
Water molecule, 20
Wave mechanics, 2
Wavefunction propagation, 119
Websites, 153
Whitehead, M. Anthony, 218
Wilfred Laurier University, 231

X-alpha functional, 52
X-alpha method, 3, 6, 236

York University, 226, 228, 232, 233

Zeolite channels, 255
Zerner, Michael C., x, 233, 274
Zero point correction, 159
Zero point energy, 70, 124, 151, 158, 184
Zero point vibrational energy, 57, 176
Zero-differential-overlap (SDO), 181, 217
ZINDO
, 109

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