TITLE

Hückel-type semiempirical implementation of a variational method for determining electronic band gaps

AUTHOR(S)
Cedillo, Andrés; Parr, Robert G.
PUB. DATE
December 1996
SOURCE
Journal of Chemical Physics;12/1/1996, Vol. 105 Issue 21, p9557
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A previously derived [J. Chem. Phys. 103, 7645 (1995)] general variational principle, for determining the hardness (or band gap) of electronic systems, is applied to π-electron systems by a straightforward simple parameterization of the hardness kernel. For conjugated polyenes and annulenes, the hardness (band gaps) are essentially the same as (although no identical with) those predicted by the Hückel method. In contrast with the Hückel method, one need not assume that the total electronic energy is a sum of one-electron energies. Comparisons are made with Nalewajski’s Charge Sensitivity Analysis. © 1996 American Institute of Physics.
ACCESSION #
7610502

 

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