Vibrational versus electronic first hyperpolarizabilities of mono- and disubstituted benzenes: An Ab initio coupled Hartree-Fock investigation

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Abstract

Static electronic and vibrational longitudinal first hyperpolarizabilities (βL ν(0) and βL ν(0)) of a series of mono- and disubstituted benzenes were calculated at the Hartree-Fock 6-31G level by using coupled Hartree-Fock and the double harmonic oscillator aproximations, respectively. Althogh the βL ν(0)/βL ν(0) ratio is slightly larger than unity and rather constant with respect to the substituent(s), it turns out, for the monosubstituted compounds, that the variationss of βL ν(0) upon substitution can be most accounted for by the mesomeric effects, whereas for βL ν(0), the inductive effects are also of importance.

Original languageEnglish
Pages (from-to)689-696
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume65
Issue number5
Publication statusPublished - 1 Dec 1997

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