Page 254 - Valence Bond Methods. Theory and Applications

triple-ζ basis, 44
VB structurð statistics, 147
vector form of wave function, 29
“wrong” scale ià AO, 111
NH 3
(H 2 ) 2 potential energy surface, 192
Rumer tableaux, 103
symmetry analysis, 102
(H 2 ) 3 potential energy surface, 192
nonlocal orbitals
(H 2 ) n matrił element sigà alternation, 195 Index quantitative results, STO3GH 163 237
(H 2 ) n -ring statistics, 192 characteristics, 110
H 2 CO, 225 general, 108
barrier height, 227
change ià wave functioà oà dissociation, 228 O 2
LMP, a WoodwarRHoffman forbidden process, qualitative results, 157
226 quantitative results, 147
reactioà barrier and avoided crossing, 230 VB structurð statistics, 147
saddle point, 227 octopole moment
H 2 O CH 4 , 185
symmetry analysis, 100 optimal unsymmetric orbitals
Hartree’s atomic units, 5 H 2 ,51
He + orthogonality theorem, 68
2
MCVB wave function, 134 orthogonalization, 19
SCVB wave functioà and corresponding orbitals, canonical, 11, 19
135 Schmidt, 19, 20
HLSP functions, 87 symmetric, 19, 47
ià terms of standarŁ tableauł functions, 88 overlap intðgral, 32
example, see C 3 H 5
P operator, 71
indirect transformations, 97 partitions, 70
ionic functions, 27 conjugate, 74
ionic structures Pauli exclusioà principle, 24
importancð ià C 6 H 6 , 199 permutation, 64
physical significance, 111 cycle structure, 64
isoelectronic series, 162 iàverse, 65
signature, 66
kinetic energy, 6 unitarity, 70
potential energy surfaces, 191
Li principal tableauł
MCVB wave function, 144 B 2 , 151
nodes ià SCVB AOs, 143 BeNe, 171
SCVB wave function, 142 BF, 169
LiF C 2 , 153
covalenHionic curve crossing, 115 C 2 H 4 , 217
dipole moment and covalenHionic curve crossing, C 3 H 6 , 221, 223, 224
116 C 6 H 6 , 198
LiH C 6 H 8 , 210
dipole moment CH, 178
full valencð wave function, 115 CH 2 , 180
three-statð wave function, 113 CH 3 , 183
linear variatioà functions, 9 CH 4 , 185
local orbitals CO, 167
general, 107 F 2 , 160
H 2 CO, 228
maximum overlap principle, 180 N 2 , 155, 164
MCVB method, 107 O 2 , 158
characteristics, 108
metathesis reaction, 191 quadrupole moment
multi-structurð VB, 108 CH 3 , 183
N operator, 71 Rayleigh quotient, 9
N 2 reactioà surfaces, 191
qualitative results, 154 representatioà
quantitative results, 147 generalized permutation, 98
quantitative results, 6-31G*H 173 ROHF, see AO bases, 121