2,4-二吡啶基方酸衍生物非线性光学性质的从头算研究  

The ab initio study of nonlinear optical properties of 2,4-dipyridyl squaraine compounds

作　　者：蔺彬彬[1] 车文实[1] 孙晶[1] 

机构地区：[1]黑河学院化学系,黑龙江黑河164300

出　　处：《分子科学学报》2006年第2期123-126,共4页Journal of Molecular Science

基　　金：黑龙江教育科学研究"十五"规划项目(0124240).

摘　　要：采用HF/4-31G方法优化分子几何构型,在此基础上用CPHF研究了系列2,4-二吡啶基方酸衍生物的二阶非线性光学系数βvec,并对影响βvec的因素进行了探讨.结果表明:此类化合物均有很大的βvec,它们的非线性光学性质与其分子结构有着密切的关系.HF/4-31G method was employed to optimize the geometrical configuration of 2,4-dipyridyl squaraine derivatives, and the nonlinear optical coefficient βvec of these corn＇pounds were studied by using CPHF method. The calculations suggest that the compounds have large βvec ,and their nonlinear optical properties are closely related to the configuration of the molecule.

关 键 词：CPHF方法 非线性光学性质 方酸衍生物 从头算 

分 类 号：O641[理学—物理化学]