Page 252 - Valence Bond Methods. Theory and Applications
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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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