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The calculation of hyperpolarizabilities of organic molecules

โœ Scribed by I.A. Maslianitsin; V.D. Shigorin; G.P. Shipulo

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
292 KB
Volume
194
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

First-order hyperpolarizabilities fl 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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