摘要
计算了苯胺、硝基苯、邻硝基苯胺、间硝基苯胺、对硝基苯胺及2,4-二硝基苯胺的二阶非线性光学系数β_2,讨论了取代基间电荷转移对分子二阶非线性光学系数的影响。得知β′=β_(add)+β_(ct)不是很好的计算公式,但考虑取代基间的电荷转移对β的贡献仍有其价值。
The nonlinear second-order optical susceptibilities β_x of some substituted benzenes: aniline, nitrobenzene, o-nitroaniline, p-nitroaniline and 2,4-dinitroaniline were calculated. Then the effects of charge transfer between substituted groups on molecular nonlinear second-order optical susceptibilities were discussed. The conclusion is thatβ′=β_(add)+β_(ct) is not a good formula for the calculation of β, although the idea of contribution of charge transfer between substituted groups for β is still a considerable useful concept.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1991年第6期819-821,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
取代基
电荷转称
分子
极化
p-Nitrioaniline, Configuration interaction, Nonlinear second-order optical susceptibility
