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2-苯基苯并咪唑衍生物非线性光学性质的从头算研究
引用本文:王传明,卑凤利,杨绪杰,陆路德,汪信.2-苯基苯并咪唑衍生物非线性光学性质的从头算研究[J].分子科学学报,2004,20(2):35-40.
作者姓名:王传明  卑凤利  杨绪杰  陆路德  汪信
作者单位:南京理工大学材料化学实验室,江苏,南京,210094
基金项目:江苏省自然科学基金资助项目(BK2003097)
摘    要:采用HF/6-31G^*方法优化分子构型,在此基础上用CPHF方法系统地研究了多种基团取代的2-苯基苯并咪唑衍生物的二阶非线性光学系数βvec,并对βvdc的影响因素进行了探讨,为进一步设计综合性能优良的有机非线性光学材料提供理论指导.

关 键 词:2-苯基苯并咪唑衍生物  二阶非线性光学性质  从头算  设计  光电材料
文章编号:1000-9035(2004)02-0035-06
修稿时间:2003年9月2日

Ab initio calculation on nonlinear optical property of 2-phenylbenzimidazole and its derivatives
WANG Chuan-ming,BEI Feng-li,YANG Xu-jie,LU Lu-de,WANG Xin.Ab initio calculation on nonlinear optical property of 2-phenylbenzimidazole and its derivatives[J].Journal of Molecular Science,2004,20(2):35-40.
Authors:WANG Chuan-ming  BEI Feng-li  YANG Xu-jie  LU Lu-de  WANG Xin
Abstract:The structures of 2-phenylbenzimidazole and its derivatives have been studied by using HF/6-31 G~* level.On the basis of ab initio calculation,the second-order nonlinear optical properties of 2-phenylbenzimidazole and its derivatives have been investigated systematically by using couple-perturbed Hartree-Fork(CPHF)method,and the factors that influence the second-order NLO polarizabilities are also studied in order to offer a theoretical instruction for designing organic NLO materials possessing good properties.
Keywords:benzimidazole derivatives  CPHF method  ab initio calculation  second-order nonlinear optical properties
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