Page 253 - Valence Bond Methods. Theory and Applications

Index
236
inadequacy of STO3G basis, 175
C 6 H 6 (cont.)
ionic structures and, 111
Kekut´e and Dewar structures, 197
resonancð energy, 208
SCVB wave function, 200
BeNe, 174
BF, 174
STO3GH 198
CO, 174
symmetry enhancement of wave functioà terms, 199 dipole moment functioà
C 6 H 8 , 1,3,5-hðxatriene direct transformations, 97
comparisoà with C 6 H 6 , 203
C 10 H 8 EGSO weights, STO3G
MCVB, 211 BeNe, 172
MOCI, 212 BF, 170
STO3GH 211 CO, 169
CH N 2 , 166
6-31G*H 186 eigenvaluð problem
dipole moment, 179 generalized, 10
STO3GH 178 2×2, 14
CH 2 , 214 electroà correlatioà
6-31G*H 186 B 2 , 151
dipole moment, 182 C 2 , 153
hybridization, 180 H 2 , 29, 40, 50, 52
ROHF treatment, 215 energy levels, second row atoms, 145
STO3GH 178 equilibrium geometry
CH 3 C 6 H 6 compared with C 4 H 4 , 208
6-31G*H 186 exchange intðgral, 32
quadrupole moment, 184
STO3GH 178 F 2
CH 4 qualitative results, 160
6-31G*H 186 quantitative results, 147
octopole moment, 185 VB structurð statistics, 148
STO3GH 178 full MCVB, 39
charge separatioà limits,
see VB structurð selectioà GAMESS, 121
CO Gaussian units, 5
quantitative results, 6-31G*H 173 GGVB, 108
quantitative results, STO3GH 163 Gi method, 109
computer program, 8 group algebra, 66
configuration, 99 general bases, 69
confocal ellipsoidal–hyperboloidal coordinates, 26 Hermitian idempotents of, 76
constellation, 99 matrił basis, 77
corð repulsioà ià fragment interaction, 218, 219 spatial symmetry groups, 98
correlatioà groups
angular, 38 irreducible matrił representations, 68
bond parallel, 38 matrił representations, 68
over-correlation, 29
targeted, 214 H 2 ,24
Coulomb intðgral, 32 bonding
Coulomb’s law, 5, 6 Coulombic interactions in, 32
covalent functions, 27 kinetic energy in, 37
CRUNCH, xiv, 8, 98, 103, 123, 165 polarization, 38
resonancð in, 37
D e , see quantitative results under individual molecules complementary orbitals, 49
dipole moment delocalizatioà energy, 37
anomalous direction, 111, 162 delocalized orbitals, 47
BeNe, 174 double-ζ basis, 38
BF, 174 exponential orbitals, 25, 47
CH, 179 Gaussian orbitals, 38
CH 2 , 182 GGVB and SCVB treatments, 51
CO, 174 localized orbitals, 23
covalent function, from, 112 optimal delocalized orbitals, 49
effect of electronegativity, 111 optimal unsymmetric orbitals, 51
effects of overlap and spin, 111 orthogonalized orbitals, 47