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Interbond populations

Scheme 5 The hybrids and interbond population (IBP) between the geminal o and o orbitals and the SEs... Scheme 5 The hybrids and interbond population (IBP) between the geminal o and o orbitals and the SEs...
The admixture of singly-excited configurations O, to Og to represent the HF wave function indicates electron transfer from bonding to antibonding orbitals and, accordingly, can be interpreted in terms of electron delocalization, which can be measured by the ratio CjlCG. Alternatively, one can define interbond populations by equation 1647 80 ... [Pg.79]

Conventional strain energies (CSE) in kcal mol1 from HF/6-31G(d) calculations. Hybridization ratios n and m, overlap S, and interbond population values from a configuration analysis47. [Pg.81]

If the interbond angle is 28 the fractional s character of the A-B hybrid a bond, population a, is (1 - cot20). If the third a orbital is occupied by... [Pg.166]

See other pages where Interbond populations is mentioned: [Pg.269]    [Pg.79]    [Pg.82]    [Pg.82]    [Pg.79]    [Pg.79]    [Pg.82]    [Pg.82]    [Pg.269]    [Pg.79]    [Pg.82]    [Pg.82]    [Pg.79]    [Pg.79]    [Pg.82]    [Pg.82]    [Pg.22]   
See also in sourсe #XX -- [ Pg.79 ]

See also in sourсe #XX -- [ Pg.79 ]



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