N-亚苄基苯胺衍生物的非线性光学有限场/AM1计算

Finite Field/AMI Calculation of Nonlinear Optical Properties of Benzeneimine Derivatives

利用有限场／ＡＭ１方法对具有Ｄ－π－Ａ结构的Ｎ－亚苄基苯胺衍生物的一阶极化率、非线性光学二阶和三阶极化率进行了计算，并考察和讨论了不同取代基对分子的非线性光学性质的影响。

We present the results of finite field/AMI calculations on the nonlinear optical properties of the D-π-A molecules of benzeneimine derivatives and discuss the effect of substituted groups on the nonlinear optical properties of benzeneimine derivatives from the view point of molecular design.