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.
出处
《分子科学学报》
CAS
CSCD
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)
关键词
螺旋共轭
电子结构
二阶非线性
ZINDO
spiroconjuation
electronic structure
second-order nonlinear optical
ZINDO
