论文部分内容阅读
在能量梯度法 (AM1 )和间略微分重叠 (ZINDO)方法基础上 ,按完全态求和 (SOS)公式编制了计算分子二阶非线性光学 (NLO)系数 βijk,βμ 的程序 ,研究了一系列新推拉型二环分子的结构、光谱和二阶非线性光学系数 β( - 2ω ,ω ,ω) ,β(ω ,ω ,ω) .考察了分子骨架 ,给、受电子取代基对 βμ 的影响及β与外场频率的关系 (即色散关系 ) .最后设计了最大 βμ 的电光聚合物中间体 .
Based on the energy gradient method (AM1) and the method of indirect differential overlap (ZINDO), the program of calculating the second order nonlinear optics (NLO) coefficients βijk and βμ is developed according to the perfect state summation (SOS) The structures, spectra and the second order nonlinear optical coefficients β (ω, ω, ω), β (ω, ω, ω) of the new series of push - pull bicyclic molecules were investigated. And the relationship between β and the external frequency (ie, the dispersion relationship). Finally, the maximum βμ electro-optic polymer intermediate was designed.