REVIEWS IN COMPUTATIONAL CHEMISTRY

Subject Index, Volume 8 (1996)

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 orbital calculations, 5, 17, 128, 245, 282
Ab initio model potential (AIMP), 68, 70
Ab initio SCF, 21
Absolute shielding, 287
Absolute shielding scales, 247
ACES II
, 64, 71, 292
Activation barriers, 190
Activation enthalpies, 191
Adjacency matrix, 25
AgC6H5, 94, 98
AgCH3, 94, 97, 98
Ag(CO)+, 89, 92, 93
Ag(CO)2+, 89, 92, 93
AgH, 233
Alkane complexes, 187
Alkylidenes, 178
Alkyne complexes, 116, 117
(AlMe3)2, 188
AM1, vi, 6, 7, 8, 11, 15, 16, 20, 21, 29, 37, 40, 42
Ammoxidation, 150, 181
Analytical ECPs, 160
Analytical gradients, 66
Angewandte Chemie International Edition English
, v, vi
Anharmonicity, 170, 247
Antiaromaticity, 279
Archimedene, 4
Aromatic hydrocarbons, 19
Aromaticity, 27, 276, 278, 279
Arsinidene, 178
AsF3, 172
AsH3, 171
Atomic orbitals, 209
Atomic units, 216
Atoms-in-molecule approach, 258
AuC6H5, 94, 98
AuCH3, 94, 97, 98
Au(CO)+, 93
Au(CO)2+, 89, 93
Au(CO)3+, 93
AuH, 233, 236
Au(PPh3)-, 181
Averaged relativistic effective potentials, 158, 159

B12N12, 44
B28N28, 44
B30N30, 43
B36N24, 43
B36N36, 44
Barthelat-Durand Effective Core Potentials, 168
Basis functions, 209
Basis set incompletion error (BSIE), 79
Basis set superposition error (BSSE), 18, 79, 19
Basis set truncation, 67
Basis sets, 18, 65, 74, 96, 122, 246, 267
Basis set 3-21G, 21, 37, 42, 94, 122
Basis set 3-21G(d), 122, 127
Basis set 6-31(d), 94
Basis set 6-31G, 272, 273
Basis set 6-31G(d), 272, 273
Basis set 6-31G*, 5, 19, 33, 37, 42
Basis set 6-311++G(d,p), 285
Basis set 6-311G(d,p), 266, 267, 277
Basis set I, 74
Basis set II, 74
Basis set III, 74
Basis set III+, 97
Basis set IIIa, 92
Basis set Balanced, 285
Basis set Double-zeta valence, 17, 7, 27
Basis set DZP, 17, 18
Basis set Kinetically balanced, 232, 233
Basis set Locally dense, 283, 284, 285
Basis set McLean-Chandler 12s,9p, 277
Basis set SP2, 94
Basis set STO-3G, 6, 17, 19, 20, 29, 37, 272, 273
Basis set STO-3G(d), 272, 273
Basis set STO-3G*, 19
Basis set sv7s4p, 40
Basis set TZP, 18
Basis set Valence, 128, 153, 161, 163, 174
Be2, 233
Benzene, 266, 274, 284
Benzenoid aromatics, 18
Bidendate ligands, 122
BiH3, 171
Binding enthalpies, 187
Biot-Savart law, 250, 253
Bohr model, 204
Bohr radius, 204
Bond
angles, 108, 120, 127, 177, 182, 183, 186, 189, 249
contraction, 204
energies, 96, 128
lengths, 17, 76, 78, 81, 91, 94, 108, 120, 127, 177, 178, 179, 182, 185, 186, 189, 234, 235, 237, 238, 248, 278
separation reactions, 278
shortening, 237
Bonding, 128
Bonding topology, 25
Born-Oppenheimer approximation, 207, 250
Boys-Bernardi counterpoise method, 19
Breit correction, 230
Breit operator, 222
Breit-Pauli operator, 228
Br(OC)4WCCH3, 101, 103
Br(OC)4WCH, 102
Br(OC)4WCH3, 101
Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm, 13
Buckminsterfullerene, 3, 29, 41, 44, 272
Bulk liquid, 285

C2, 12, 15
C2H2, 266
C2H4, 169, 266
C2H6, 266
C3, 12, 15
C3H6, 266
C4, 35
C5, 12, 15
C6, 36
C7-C10, 12, 15, 16, 33, 35, 36
C11, 34
C12, 34
C13, 34, 36
C20, 5, 21, 27, 29
C24, 21, 29, 39
C28, 29, 39
C32, 29, 39
C36, 29, 39
C48, 4, 5
C50, 29, 39
C60, 2, 4, 5, 14, 18, 19, 22, 27, 29, 40, 272, 273, 274
C60 anion radical, 21
C60C, 42
C60CH2, 29, 41
C60O, 29, 42
C60Se, 43
C61, 5
C61H2, 41
C62H4, 43
C70, 2, 5, 14, 27, 29, 38
C73H10, 43
C76, 29, 36, 40
C78, 29, 36, 37, 40
C80, 29, 39
C82, 21, 36, 40
C84, 7, 23, 29, 36, 37
C96, 21
C240, 27
C380, 24
CADPAC
, 64, 71
Carbene annulation reaction, 84
Carbene complexes, 99
Carbon, 262, 270
Carbon
aggregates, 1
arc synthesis, 28
chemical shielding, 273, 274
clusters, 12, 33
disulfide, 284
isotropic shieldings, 284
shielding, 267
shielding tensor, 274
Carbonaceous aggregates Cn, 3, 21
Carbonyl complexes, 75
Carbonyl ions, 89
Carbyne complexes, 99
CCD (coupled clusters with both doubles), 290, 291
CCF2, 120
CCH2, 81, 83, 120
CCSD, 96, 97, 98, 290, 291
CCSD(T), 96, 97, 98
Cd(C6H5)2, 94
Cd(CH3)2, 94, 97, 98
Center-of-mass (c.m) gauge, 273, 274
CF2, 82, 83
CFF91(II) force field, 285
CH2, 82, 83
CH3, 184
(CH3)2CO, 266
(CH3)3WCH, 105, 106
(CH3)4Si, 266
CH3CH2OH, 266
CH3CHO, 266
CH3F, 266
CH3OH, 266
CH3PH2, 279
CH3TiCl3, 122
CH4, 235, 238, 247, 266, 288
CH4SiH4, 233
Charge field perturbation gauge including atomic orbital (CFP-GIAO), 282
Charge-decomposition analysis (CDA), 129
Chelate complexes, 122, 127
Chelate-controlled addition, 128
Chemical hardness, 171
Chemical shielding, 245, 250, 261, 271
Chemical shielding tensor, 251
Chemical shifts, 260
Chirality partition function, 33
CISD, 190
Cl2LuH, 190
Cl2LuMe, 187
Cl2ScCH3, 185
Cl2ScH, 185
Cl3WCCH3, 105
Cl3WCF, 105
Cl3WCH, 104
Cl4WCH2, 104, 106
Cl2YCH3, 185
Cl(OC)4WCCH3, 101
Cl(OC)4WCH, 102
Cluster magic number, 35
CN-, 81, 83
CO, 263, 287, 288, 289, 290
CO2, 247
Compact effective core potentials, 69, 160
Complexation energies, 127
Computational chemistry, v, vii, 23
Configuration interaction (CI), 73, 190, 211, 233, 286
Conjugation, 277
Continuum dissolution problem, 220
Core electrons, 67, 147, 151, 155
Core orbitals, 204, 240
Core polarization potential (CPP), 164
Core size, 69, 128, 173
Core-core repulsion, 8
Core-valence correlation, 164
Correlation, 286
Correlation energy, 65, 67, 128, 210
Correlation functionals, 67
Correlation methods, 190
Correlation-sensitive molecules, 291
Coulomb gauge, 253
Coulomb integrals, 10
Counterpoise method, 79
Coupled perturbed Hartree-Fock GIAO method, 268, 288
Coupled perturbed Hartree-Fock level, 256
Coupled-cluster (CC) calculations, 12, 66, 72, 75, 80, 93, 96, 97, 98, 175, 290, 291
Cp, 184, 278
Cp2LuCH3, 184
Cp2LuMe, 187
Cp2ScCH3, 184
Cr(CO)5CCH2, 81
Cr(CO)5CF2, 82
Cr(CO)5CH2, 82
Cr(CO)5CN-, 81
Cr(CO)5CS, 81
Cr(CO)5H2, 80, 82
Cr(CO)5HCCH, 82
Cr(CO)5N2, 81
Cr(CO)5NC-, 81
Cr(CO)5NO+, 81
Cr(CO)5SiO, 81
Cr(CO)6, 75, 77, 92
CS, 81, 83
CuC6H5, 94, 96, 98
CuCH3, 94, 96, 97, 98
Cu(CH3)2-, 94
CuCl4^2-, 178
Cu(CO)+, 92
Cu(CO)2+, 92
Cu(CO)3+, 92
Cu(CO)4+, 92
Cyclopentadiene, 266
Cyclopentadienyl anion (Cp), 184, 278
Cyclopropene, 267, 269
Cytochrome-P-450, 150

Darwin effect, 66, 152, 155, 178
Darwin term, 226, 227
Decorated fullerenes, 25
Density, 261
Density functional theory (DFT), 21, 67, 79, 256, 286, 288, 291
Deshielding, 275, 276, 277, 280
Dewar-Chatt-Duncanson model, 129
Diamagnetic field, 255
Diamagnetic shifts, 261
Diamagnetic term, 261, 268
Diamond, 20
Diglycol complex, 115
Dihydroxylation of olefins, 107
Dipole moment, 171
Dirac equation, 217, 220, 222, 223
Dirac-Coulomb equation, 222
Dirac-Fock equation, 221
Dirac-Fock Hamiltonian, 66
Dirac-Fock method, 232, 233
Dirac Hamiltonian, 224, 229
Dirac-Hartree-Fock (DHF) calculations, 153, 158, 159, 233
Dirac operator, 219
Dirac relation, 231
Direct SCF methods, ix, 65
Dissociation energies, 75, 77, 78, 81, 91, 93, 97, 98, 167, 171, 234, 237
Dodecahedron, 5
Donor-acceptor complexes, 73, 74, 87, 98, 126
Donor-acceptor interactions, 129
Douglas-Kroll operator, 230
Douglas-Kroll transformation, 229, 238, 239
Downfield shifts, 255, 260, 261
Duals, 23
Dynamic correlation, 212, 234, 237

Effective completeness of basis set (p,p), 273
Effective core potentials (ECPs), 63, 68, 70, 145, 146, 151, 153, 163, 240
Effective one-electron operators, 208, 209, 231
Effective spin Hamiltonian, 249
Electromagnetic fields, 249, 256
Electromagnetic theory, 249
Electron correlation, 147, 148, 151, 165, 174, 209, 237, 247, 248, 282
Electron density distribution, 128
18-Electron rule, 64
Electronic spinors, 221
Electronic wavefunction, 251, 254
Electrons, 220
Electrostatic field, 283
Element of proper time, 214
Enantiomers, 33
Endohedral complexes, 43
Energetics, 175, 190
Energy level shift operator, 68
Energy-adjusted ECPs, 164, 165
Entropy, 36
Entropy effects, 41
Equations of motion, 214
Equilibrium geometries, 128
Euler's formula, 3
Exchange integrals, 10
Excitation energies, 235, 237
Excited configurations, 248
Excited state, 222
Exohedral complexes, 43
Exponent, 161
Extended Hückel theory (EHT), 84
External field, 255
External magnetic field, 250, 252, 254, 271

F2, 287, 288, 289
F4WCF2, 104, 106
F4WCH2, 104, 106
FCCF, 120
Fe(CO)5, 78
FeO, 174
f-f UV-visible transitions, 161
Fine structure constant, 204, 250
Fischer carbene complexes, 106
Fischer-type complexes, 99
Fock equation, 286
Fock matrix, 8, 10
Fock operator, 209
Foldy-Wouthuysen transformation, 223, 228
Force constants, 171
Four-component basis functions, 232
Four-component configuration interaction, 233
Four-component methods, 231, 236
Four-component spinors, 232
Free-electron Hamiltonian, 219
Frozen-core treatment, 18
Full configuration interaction, 211, 239
Full-core ECPs, 158, 164, 165, 173, 174
Fullerene cages, 26
Fullerenes, 1, 28
Functionalized fullerenes, 41
Furan, 266, 276, 277

Galileo relativity principle, 212
Gamess
, 64, 71, 145, 163
Gauge, 256
Gauge invariance, 257, 274
Gauge origin, 246, 252
Gauge-including atomic orbital (GIAO), 257, 262, 266, 268, 292
Gaussian
, 64, 71, 292
Gaussian expansion, 160
Gaussian-1 (G1), 17, 19
Gaussian-2 (G2), 17, 19
Gaussian-type orbitals (GTOs), 162, 272
Ge2H4, 169
GeH4, 235, 238
Generator state, 153
Geometries, 171, 174, 181
Geometry optimization, 66, 71
Gold hydride, 234
Goldberg polyhedra, 23
Gradient methods, 65
Gradient-corrected functionals, 67
GRADSCF
, 64, 71
Grant-Paul equations, 291
Graphite, 17, 19, 20
Ground state chemistry, 65

H2, 82, 83
H2O, 247, 266, 288, 290
H2PNH-, 171
H2S, 288
H3NOsO4, 107
Hamiltonian, 9, 206, 207, 225, 229
Hard donor ligands, 165
Harmonic frequencies, 107, 169, 170, 171
Hartree product, 207
Hartree-Fock calculations, 247, 248, 261
Hartree-Fock approximation, 231
Hartree-Fock (HF) wavefunction, 73, 74, 94, 96, 97, 98, 147, 149, 181, 209
Hartree-Fock limit, 257
Hay-Wadt ECPs, 69, 73, 92, 94, 95, 97, 152, 174
HCCH, 82, 83, 120
HCN, 266
Heat capacity, 27, 32
Heat of formation, 10, 19, 20, 27, 28, 29, 38, 96
Heavy-atom molecules, 65
Hessian, 13, 163
Heterofullerenes, 43
HF, 266, 288
Hg(C6H5)2, 94
Hg(CH3)2, 94, 97, 98
High oxidation states, 72, 116
Highest occupied molecular orbital (HOMO), 30, 73
High-valent complexes, 99, 106, 128
High-valent imidos, 183
Hohenberg-Kohn theorem, 286
Homodesmic reaction, 279
HOMO/LUMO energies, 171
HOMO-LUMO gaps, 31, 271, 280, 281
Hückel molecular orbital (HMO) method, 1, 5, 21, 22, 26, 37
Hydrides, 246
Hydrogen, 264, 265
Hydrogen-bonding, 284
Hypersurface stationary points, 2
Hypervalent compounds, 172

Icosahedral cages, 23
Imaginary nodes, 163
Independent-particle model, 208
Individual gauge for localized orbitals (IGLO), 257
Induced magnetic field, 250, 255
Inert mass, 204
Inert pair effect, 165, 166
Infrared frequencies, 7
Inner shell electrons, 8
Inorganic Chemistry
, v, vi
Intermolecular interactions, 247, 261
Intrinsic reaction coordinate (IRC), 163
Inversion barriers, 172
Inverting Fock equations, 68, 135, 154, 159
I(OC)4WCCH3, 101
I(OC)4WCH, 101, 103
Ion chromatography, 36
Ionic bonding, 161
Ionization potentials, 171
IR intensities, 109
Isolated-pentagon rule (IPR), 5, 21, 24, 26, 36, 40
Isomeric cages, 23
Isomeric carbon clusters, 36
Isomeric partition functions, 31
Isotopic substitution, 248
Isotropic chemical shielding, 247, 262, 264, 265, 269, 270, 273

Jahn-Teller distortion, 5, 21, 23
Journal of Medicinal Chemistry
, v, vi
Journal of Organic Chemistry
, v, vi
Journal of the American Chemical Society
, v, vi
j
-weighting scheme, 152

Kekulé structures, 27
Kinetic momentum, 250, 253
Klein-Gordon equation, 216
Kohn-Sham theory, 286

LaCl3, 185
LANL1DZ, 71
LANL1MB, 71
LANL2DZ, 71
LANL2MB, 71
Lanthanides, 161
Large-core ECPs, 69, 71
Larmor frequency, 260
LCAO expansion, 209
LDF method, 40
Leapfrog transformation, 23
Li12C60, 27
Local density approximation, 21
Localized molecular orbitals, 258
Localized-orbital localized-origin (LORG), 258
London orbitals, 258
Lorentz transformations, 213, 217
Los Alamos National Laboratories, 146
Low oxidation states, 72
Lowest unoccupied molecular orbital (LUMO), 30
Low-spin TM compounds, 74
Low-valent complexes, 99, 106, 128
LS states, 238
LSD method, 42
LuCl3, 185

Magnetic field, 256
Magnetic moment, 259
Magnetic potential, 221
Magnetic shielding, 245
Main group elements, 74, 148, 178
Many-body perturbation theory (MBPT), 211
Mass spectrometry, 89
Mass-velocity correction, 66, 227
Mass-velocity effect, 152, 155, 178
Mass-velocity term, 226
Mathematical chemistry, 23
Maxwell's equations, 213, 249, 256
MBPT(4), 290, 291, 292
(MeCCH2)3WCSiMe3, 106
Metal-ligand bonds, 73, 89
Metallocyclobutene, 84
Metallocyclopropene, 116
Metal-olefin complexes, 90
Metal-oxo complexes, 176
Methane activation, 150, 183, 184, 191
Methane elimination, 176
Methane complexes, 187
MINDO/3, 10
MM3
, 5, 14, 37
MnCl(NH)3, 181, 182
MnCl(NMe)3, 181, 182
MnCl(N-t-Bu)3, 181, 182
MNDO, 6, 7, 8, 10, 15, 16, 17, 20, 28, 29, 30, 37, 41
MNDO parameters, 13, 14
Mo[CC(CN)2]CpCl[P(OMe)3]2, 119
Mo[CCHPh]CpCl[P(OMe)3]2, 119
MoCl5, 116
MoCl5C2H2-, 118
MoCl6, 118, 120
Mo(CO)5CCH, 81
Mo(CO)5CF2, 82
Mo(CO)5CH2, 82
Mo(CO)5CN-, 81
Mo(CO)5CS, 81
Mo(CO)5H2, 82
Mo(CO)5HCCH, 82
Mo(CO)5N2, 81
Mo(CO)5NC-, 81
Mo(CO)5NO+, 81
Mo(CO)5SiO, 81
Mo(CO)6, 75, 77
Modified coupled pair functional (MCPF) method, 89
MoF5C2H2-, 118
MoF6, 118, 120
MOLCAS
, 71
Mole fractions, 331
Molecular dynamics, 3, 27, 284, 285
Molecular geometry, 248
Molecular mechanics, 5, 128
Møller-Plesset (MP) perturbation theory, 66, 128, 175, 176, 211, 286
Molpro
, 64, 71
Moment-field interaction, 250
Momentum, 250
4-Momentum, 214
MoNCl3, 108
MoNCl4-, 108, 109, 110
MoNCl5^2-, 108
MoNF3, 108
MoNF4-, 107, 108, 109, 110
MoNF5^2-, 108
MoOCl4, 108, 109
MoOF4, 108, 109
MOPAC 93
, 13
Morokuma partitioning scheme, 129
MP2, 18, 21, 33, 72, 75, 94, 97, 98, 166, 181
MP2/TZP, 6
MP3, 75, 97, 98
MP4, 33, 288
MP4 SDTQ, 97, 98
MRI contrast agents, 150
Multiconfiguration GIAO (MC-GIAO), 288, 289
Multiconfiguration IGLO (MC-IGLO), 288, 289
Multiconfiguration self-consistent field (MCSCF), 163, 168, 178, 190, 289
Multideterminant wavefunction, 148
Multielectron fit, 160
Multiply bonded complexes, 178
Multireference CI, 171

N2, 83, 286, 287, 288, 289
National Institutes of Standards and Technology, 146
Natural bond orbital (NBO), 129, 171
Neglect of diatomic differential overlap (NDDO), 8, 9
Newtonian mechanics, 206, 212
Newton-Raphson method, 71
NH3, 266, 288
Ni(CO)3CCH2, 83
Ni(CO)3CF2, 83
Ni(CO)3CH2, 83
Ni(CO)3CN-, 83
Ni(CO)3CS, 83
Ni(CO)3H2, 83
Ni(CO)3HCCH, 83
Ni(CO)3N2, 80, 83
Ni(CO)3NC-, 83
Ni(CO)3NO+, 83
Ni(CO)3SiO, 83
Ni(CO)4, 78, 80
NiH, 174
Nitrido complexes, 106
Nitrogen fixation, 181
Nitrous oxide NNO, 290, 291
NMR chemical shielding, 245
NMR shieldings, 282
NMR spectra, 40
NO+, 81, 83
Nodeless pseudo-orbitals, 155
Nonbenzenoid aromatics, 18
Nonclassical metal carbonyls, 93
Nonlinear optical materials, 170
Nonlocal spin, 42
Nonlocal theory, 217
Nonrelativistic Coulombic interaction, 228
Nonrelativistic ECPs, 66, 166
Nonrelativistic energy, 227
Nonrelativistic Hamiltonian, 226
Nonrelativistic Hartree-Fock, 233
Nonrelativistic quantum mechanics, 205
Nonrelativistic Schrödinger equation, 216
Nuclear gauge, 273, 274
Nuclear magnetic resonance, 245
Nuclear magnetic shielding tensor, 268
Nuclear moment, 250, 252
Nuclear spin Hamiltonian, 251
Nuclear spin states, 251
Nucleophilic addition reactions, 122

(OC)3NiN2, 80
(OC)5WCF2, 100
(OC)5WCH2, 100
(OC)5WCHOH, 99, 101
(OC)5WCPh2, 99
Occupied orbitals, 211
Octet rule, 172
(OH)3WCH, 105
Olefin metathesis, 107
Olefin polymerization, 150
One-electron energies, 208
One-electron wavefunctions, 207
Open-shell computations, 21
Open-shell restricted HF (ROHF), 21, 43
Optical isomers, 26, 33
Orbitals, 207
Os(CO)5, 78, 80
OsNCl4-, 108, 110
OsNCl5^2-, 108, 110
OsNF4-, 108
OsNF5^2-, 108
OsO4, 107, 113, 115
OsOCl4, 108, 109
OsOF4, 108, 109
Outer core, 159, 174
Oxidation states, 155
Oxidative addition, 174
Oxo complexes, 106

P4, 263
Paramagnetic component, 261, 268
Paramagnetic contribution, 280
Paramagnetic effects, 271, 273
Paramagnetic field, 255
Paramagnetic shifts, 261, 282
Parameterization, 12
Partial atomic charges, 283
Partial pressure, 29
Pauli exclusion principle, 151, 208
Pauli matrices, 219
Pb2H4, 169
Pb2H6, 171
PbCH6, 171
PbGeH6, 171
PbH4, 235, 238
PbSiH6, 171
PbSnH6, 171
PCl5, 172
Pd(CO)3CCH2, 83
Pd(CO)3CF2, 83
Pd(CO)3CH2, 83
Pd(CO)3CN-, 83
Pd(CO)3CS, 83
Pd(CO)3H2, 80
Pd(CO)3HCCH, 83
Pd(CO)3N2, 80
Pd(CO)3NC-, 83
Pd(CO)3NO+, 83
Pd(CO)3SiO, 83
Pd(CO)4, 78, 80
PdH, 174
Periodic trends, 182
Perturbation theory, 73, 249, 255, 271
PH3, 279
Phillips-Kleinman operator, 68
Phosphabenzene, 266
Phosphinidene, 178
Phosphole, 266, 275, 276, 277
Phospholide, 266, 275
Phospholide ion, 277
Phosphorus, 264
Pi-donor substitution, 99
Pi-loaded complexes, 181, 181
Platinum hydride, 234, 237
PM3, 6, 7, 8, 11, 15, 16, 20, 29, 37, 42
PN, 263, 290
Pnictogens, 171
Polarization functions, 69, 119, 163, 174, 190, 268
Pólya's theorem, 26
Polysilanes, 170
Position vectors, 20
Positronic spinors, 221
Positrons, 217, 220
Post-Hartree-Fock effects, 282
Post-Hartree-Fock methods, 212, 247, 248, 262, 286, 290
Potential energy hypersurfaces, 23
PPh4Cl, 116
Propellanes, 167
Proteins, 282, 284
Proton shieldings, 290
Pseudo-orbitals, 68, 157, 159
Pseudopotential calculations, 63
Pseudopotentials, 68, 70, 128, 151
Pseudospinors, 155, 159
Pt(CO)3CCH2, 83
Pt(CO)3CF2, 83
Pt(CO)3CH2, 80, 83
Pt(CO)3CN-, 83
Pt(CO)3CS, 83
Pt(CO)3HCCH, 83
Pt(CO)3N2, 80
Pt(CO)3NC-, 83
Pt(CO)3NO+, 83
Pt(CO)3SiO, 83
Pt(CO)4, 78, 80
PtH, 174, 234, 235, 237
Pt(PH3)2(C2H4), 88
Pt(PPH3)2(C2H4), 88
Pyracylene transformation, 23
Pyramidal phosphole, 280
Pyridine, 266
Pyrrole, 266, 276, 277, 278
Pyrrole ion, 277

QCISD, 96, 97, 98, 290, 291
QCISD(T), 96, 97, 98
Quadratic configuration interaction (QCI), 93, 166
Quadrupole coupling constants, 283, 285
Quantum electrodynamics, 222
Quantum mechanical methods, 64
Quantum mechanical sum rule, 273
Quantum mechanics, 246, 249, 285

Radial distribution function, 155
Radial nodes, 155
Raman spectra, 21
Rayleigh-Schrödinger perturbation theory, 211, 228
Relativistic bond contraction, 92
Relativistic ECPs, 66, 152, 158, 159, 166, 171, 235, 240
Relativistic effects, 65, 66, 92, 128, 149, 153, 166, 248
Relativistic mass, 204
Relativistic quantum mechanics, 103, 212, 239
Relativistic reference state, 233
ReNCl4, 108
ReNCl4-, 108, 109, 110
ReNF4, 108
ReNF4-, 108
ReOCl4, 107, 108, 109
ReOF4, 107, 108, 109
ReO(HCCH)2-, 177
Response field, 260
Rest mass, 214
Restricted Hartree-Fock (RHF), 163, 181
Restricted open-shell Hartree-Fock (ROHF), 163
RhCl(PH3)2, 174
Rhenium trioxo compounds, 107
Ring spirality, 24, 25
Rotational barriers, 170
Rovibrational effects, 248, 263
Ru(CO)5, 78

SAM1, 18
SbF3, 172
SbH3, 171
Scaling, 149, 151
SCF calculations, 17, 19, 20, 33, 37, 42
Schrock carbene complexes, 106
Schrock-type complexes, 99
Schrödinger equation, 65, 206, 220
Screening techniques, 66
Second-order Møller-Plesset (MP2), 164
Second-order tensor, 259
Self-consistent field (SCF), 66, 261, 271, 291
Self-consistent field convergence, 65
Semicore ECPs, 158, 164, 165, 173, 174
Semiempirical molecular orbital methods, 2, 5, 7, 65, 129, 282
Shielding effect, 255
Shielding scales, 260
Shielding tensor, 251, 255, 260, 268
Shift scales, 260
Si2H4, 168, 169
Side-on coordinated ligand complexes, 116
SiH4, 235, 238
Single determinant wavefunctions, 148
Single-determinant-based methods, 87
Singly and doubly excited CI (SDCI), 211
SiO, 83
Size-consistent methods, 210, 212
Slater determinants, 208, 210
Slater-type orbitals, 10, 11, 272
Small-core ECPs, 69, 71
Sn2H4, 169
Sn2H6, 170
SnH4, 235, 238
SO2, 288
sp-Block elements, 175
Spin coordinates, 206
Spin functions, 208, 252
Spin Hamiltonian, 250, 253
Spin states, 251
Spin-orbit coupling, 66, 152, 171
Spin-orbit interaction, 205, 236, 238
Spin-orbit matrix elements, 238
Spin-orbit splitting, 238
Spin-orbit term, 155, 228
Spin-orbitals, 209
Spinors, 155, 157, 219, 232
Stabilomers, 40, 43
Staphylococcal nuclease, 284
Stereoselective reactions, 122
Stoll-Preuss ECPs, 87, 94, 95, 98
Stone-Wales transformation, 23
Symmetry, 5, 33, 41
Synergism, 192

Taylor expansion, 217, 224
TcI(NAr)3, 181
TcI(NH)3, 181
Temperature corrections, 176
(Tert-BuO)3WCPh, 106
TeSi(SiMe3)3 (sitel), 178
Tetrahedral fullerene, 24
Tetramethylsilane, 284
Tetrels, 167
Theoretical chemistry, 23
Thiophene, 266, 276, 277
Thoracyclobutanes, 183
TiCl4, 122
Tl2, 167
TlCH3, 167
Topological analysis, 129
Total energies, 18
Transition metal compounds, 63, 72, 74
Transition metals, 70, 93, 148, 173
Transition states, 184, 188, 189
Triels, 165
Tunneling rate, 171
Turbomole
, 64, 71
Two-electron integrals, 9, 65, 212, 272
Two-electron operators, 209

Unit matrix, 219
Units, 249
Unrestricted HF (UHF), 21, 43
Upfield shifts, 255, 260, 261

Valence electrons, 7, 147, 151, 240
Valence functions, 268
Valence orbitals, 69, 161, 173
Valence shell electron pair repulsion (VSEPR), 165
Variation principle, 220, 222
Variation theorem, 268
Variational collapse, 232
Variational methods, 210
4-Velocity, 214
Velocity of light, 213
Vibrational analysis, 3
Vibrational frequencies, 21, 38, 39, 41, 67, 71, 109, 168, 169
Vibrational properties, 27
Vinylidene complexes, 116, 117, 118
Virtual orbitals, 211

Water, 26, 284
Water dynamics, 285
Water pentamers, 285
Wavefunction, 206, 208
WCl6, 116, 118, 120
W(CO)5CCH2, 81
W(CO)5CF2, 82
W(CO)5CH2, 82
W(CO)5CN-, 81
W(CO)5CS, 81
W(CO)5H2, 80, 82
W(CO)5HCCH, 82
W(CO)5N2, 81
W(CO)5NC-, 81
W(CO)5NO+, 81
W(CO)5SiO, 81
W(CO)6, 75, 77
WF6, 118, 120
WNCl2F2-, 107, 108
WNCl3, 108
WNCl4-, 108, 109, 110
WNCl5^2-, 108
WNF3, 108
WNF4-, 108
WNF5^2, 108
WOCl4, 108, 109
WOF4, 108, 109
W(PMe3)4(Te)2, 178, 179
W(Se)(PMe3)4(H)2, 179, 180

Zero-point motion, 247
Zero-point vibrational energy, 18, 36, 176
Zn(C6H5)2, 94
Zn(CH3)2, 94, 97, 98

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