ISSN:
1432-2234
Keywords:
Localized orbitals
;
Tails of ∼
;
Delocalization corrections to ∼
;
linearized SCF approximation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract An explicit formula is derived for calculating the delocalization corrections (tails) to be added to the strictly localized bond orbitals. It was obtained by solving analytically the SCF problem for the interbond interactions in a linearized approximation. The model calculations at the CNDO/2 level show that this simple approach is sufficient to account for the molecular conformations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00552853
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