Simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AM1 model investigation of 3-methyl-4-nitroaniline crystal

被引：66

作者：

Castet, F

Champagne, B

机构：

[1] UMR 5803 CNRS, Lab Physicochim Mol, F-33405 Talence, France

[2] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 08期

关键词：

D O I：

10.1021/jp003746s

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

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页码：1366 / 1370

页数：5

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