7 simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AMI model investigation of 3-methyl-4-nitroaniline crystal

Frédéric Gastet, Benoît Champagne

Research output: Contribution to journalArticlepeer-review

Abstract

A simple multiplicative scheme is proposed for the evaluation of the second-order nonlinear susceptibility of molecular crystals from the knowledge of the first hyperpolarizability of small molecular clusters. The principle of this new scheme is illustrated at the semiempirical AMI level for 3-methyl-4-nitroaniline crystal.

Original languageEnglish
Pages (from-to)1366-1370
Number of pages5
JournalJournal of physical chemistry A
Volume105
Issue number8
Publication statusPublished - 1 Mar 2001

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