Page 255 - Valence Bond Methods. Theory and Applications
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standarŁ tableauł functions, 87
rotatioà barrier ià C 2 H 6 , 189
static exchange approximation,
Rumer diagrams, 4
and Rumer tableaux, 90
supercomputers, 4
sandwich representations, 79
symgenn, 103, 104, 123, 165
Schr¨odinger equation, 7 Index see SEP
symmetric groups, 63
electronic, 8 symmetrizer
SCVB method, 109 row, 71
characteristics, 110
SCVB orbitals tableau functions
BeH, 139 nonintuitive symmetry property, 101,
C 3 H 5 , 132 103, 104
C 6 H 6 , 200 θNPN matrił element evaluation,
C 6 H 8 , 204 91
H 2 ,51 θPNP matrił element evaluation, 88
+
He , 135 three-electroà bond
2
Li, 143 O 2 , 157
secular equation, 10
SEP, 124 united atom limit, 3
separated atom limit, 3 units, physical, 5
σ core, 124
signature, see permutatioà valencð statð of C, 186
sizð escalatioà of basis sets, 190 variatioà theorem, 9
spatial functioà symmetry VB structurð selection, 123
n-electron, 84 orbital excitation, 123
orbital approximatioà planar molecules, 124
n-electron, 85 virtual AOs, role of, 122
three-electron, 58 Voà Neumann’s theorem, 76
orbital double occupancy
n-electron, 86 weights
three-electron, 62 EGSO, 20
three-electron, 55 Chirgwià and Coulson, 18
two-electron, 24 iàversð overlap, 18
spatial symmetry, see spatial functioà symmetry nonorthogonal functions, 18
spià degeneracy orthogonal functions, 16
three-electron, 55 symmetric orthogonalization, 19
spià eigenfunctions Weyt dimensioà formula, 87
general operators for, 54 WoodwarRHoffman rules, 192
n-electron, 81
three-electron, 53, 55 Young tableau, 71
two-electron, 23 standard, 72
