2,4-苯基咪唑方酸衍生物非线性光学性质的从头算研究  

THE AD INITIO STUDY OF NONLINEAR OPTICAL PROPERTIES OF 2,4-BENZENE IMIDAZOLYL SQUARAINE DERIVATIVES

作　　者：蔺彬彬[1] 车文实[1] 孙晶[1] 

机构地区：[1]黑河学院

出　　处：《哈尔滨师范大学自然科学学报》2007年第3期91-95,共5页Natural Science Journal of Harbin Normal University

基　　金：黑龙江教育科学研究"十五"规划项目(0124240)

摘　　要：用HF/6-31G方法优化2,4—苯基咪唑方酸衍生物几何构型,在获得稳定构型基础上,用CPHF方法研究了该系列衍生物的二阶非线性光学系数vβec,并对βvec影响因素进行探讨.计算结果表明,此类体系具有较大的βvec,其非线性光学性质与其分子结构有着密切的关系,是一类具有很好应用前景的非线性光学材料.HF/6-31G method was employed to optimize the geometrical cofiguration of 2,4-benzene imidazolyl squaraine derivatives.After acquiring the stable configuration,the writers studied the two-nonlinear optical coefficient-βvec in the series of derivatives by using CPHF method,and further explored the factors that affect βvec.The calculations suggest that these derivatives have large βvec,and its nonlinear optical properties are closely related to the configuration of its molecules,thus making them useful and prospective nonlinear optical materials in application.

关 键 词：HF/6-31G方法 CPHF方法 非线性光学性质 方酸衍生物 从头算 

分 类 号：N55[自然科学总论] G658.3[文化科学—教育学]