An ab initio study of the first hyperpolarizabilities of octupolar substituted triazines: electron correlation, solvent effect and frequency dispersion

被引：16
|
作者：
Zhu, WH [1 ]
Wu, GS [1 ]
机构：
[1] Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 358卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(02)00486-4
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：
An ab initio calculation has been performed to study the hyperpolarizabilities of substituted octupolar triazines in the frame of a tensorial formalism. Electron correlation, solvent effect and frequency dispersion have also been explored. It is found that the impact of electron correlation is very important on the hyperpolarizabilities. Solvent effects on the beta values are significant and about the same at various approximation (HF, MP2, MP3, and MP4) levels. Dispersion effects are also important on the hyperpolarizabilities. Considered these effects, the calculated values are in agreement with the experimental results. (C) 2002 Published by Elsevier Science B.V.
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页码：1 / 7
页数：7
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