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The calculation of hyperpolarizabilities of organic molecules

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
194
Identifiers
DOI: 10.1016/0009-2614(92)86064-o

Abstract

Abstract First-order hyperpolarizabilities β of some organic molecules are calculated by the CNDO/S-CI method, with an account taken of intermolecular interactions. The molecular hyperpolarizability is shown to deviate by more than one order of magnitude because of these interactions. The results, obtained by both the sum-over-state approach and the finite field method, indicate the practical equivalence of the two methods.

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