螺旋双芴体系二阶非线性光学性质的ZINDO-SOS理论研究  

Theoretical investigation of the second-order nonlinear optical properties of spirobifluorenes systems

作　　者：谭克[1] 杨国春[2] 杨贵福[2] 李波[2] 

机构地区：[1]长春大学环境生态与工程学院,吉林长春130022 [2]东北师范大学化学学院功能材料化学研究所,吉林长春130024

出　　处：《分子科学学报》2005年第3期17-20,共4页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20243003)

摘　　要：用密度泛函B3LYP/631G*方法优化螺旋双芴的几何构型,在获得稳定构型的基础上,用半经验ZINDO方法计算体系的激发能和跃迁偶极矩,然后代入完全态求和公式得到体系的二阶极化率.结果表明,螺旋双芴具有较大的二阶极化率、较小的色散行为以及在可见光范围内透明等优点,是具有很好应用前景的非线性光学材料.In view of electronic characters of spiroconjuation systems,a series of compounds possessing donor and acceptor was devised.Geometrical optimization of those compounds was done at the B3LYP/6-31G~* level.On the base of obtained geometry,excited energy and transition moment was acquired by ZINDO of semi-empirical method. Second polarizability was computed by sum-over-states.The results show that the compounds were potential application nonlinear optical materials,owing to larger second polarizability,smaller dispersion and high transparency.

关 键 词：螺旋共轭 电子结构 二阶非线性 ZINDO 

分 类 号：O641[理学—物理化学]