Page 252 - Valence Bond Methods. Theory and Applications
P. 252
alternatioà of saddle points, 193 Index F 2 , 160
antisymmetrizer, 66 N 2 , 154, 164
column, 72 O 2 , 157
factored, 80 BoruOppenheimer approximation, 7
AO bases, 121 breathing orbital, 108
ROHF, using, 121
spherical vs. non-spherical environment, 122 C 2
AO basis qualitative results, 152
group representation, 98 quantitative results, 147
AOs VB structurð statistics, 147
sizes of, 123 C 2 H 4 , 214
atomic charges ià CH n , 185, 187 breathing orbitals, 215
atomic properties, 145 C 2 H 6
Rydberg configurations, 145 hybriŁ vs. Cartesian AOs, 188
valencð configurations, 145 ionic structures in, 188
perfect pairing wave function, 188
statistics, 189
B 2
qualitative results, 149 C 3 H 5
quantitative results, 147 allyt radical, 125
VB structurð statistics, 147 correlatioà energy, 126
BeH HLSPs, 128
dipole moment, 138 MCVB wave function, 126
full valencð MCVB wave function, 137 SCVB wave functioà and corresponding orbitals,
SCVB wave function, 139 132
extr variatioà parameter in, 141 small basis, 128
BeNP standarŁ tableauł functions, 126
quantitative results, 6-31G*H 173 symmetry of standarŁ tableauł functions, 126
quantitative results, STO3GH 163 transformatioà to HLSPs, 129
BF normalizatioà and, 131
quantitative results, 6-31G*H 173 C 3 H 6
quantitative results, STO3GH 162 6-31G*H 218
binary interchanges, 65 change ià geometry oà dissociation, 220
bond distances, see quantitative results under curve crossing oà dissociation, 219
individual molecules hybriŁ orbital in, 223
bonding ià reactioà barrier and avoided curve crossing, 219
B 2 , 152 STO3GH 225
BeNe, 171 tripleHtriplet coupling of tableaux, 222
BF, 168 C 4 H 4
C 2 , 153 electronic structurð and equilibrium geometry, 208
C 2 H 4 , 216 C 6 H 6 , 197
C 3 H 6 , 220 6-31G*H 205
CO, 166 bonding ià distorted benzene, 209
“cyclohðxatriene”H 209 electronic structurð and equilibrium geometry, 206
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