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在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系数βijk和βμ的程序，研究了对硝基二苯乙炔系列衍生物的结构和非线性光学性质，考察了分子共轭链长和给电子基团对βμ的影响．结果表明，对硝基二苯乙炔系列衍生物上连有推电子基团有利于增大二阶光学非线性，扩大共轭范围也有利于增大二阶光学非线性，但对透明性则影响不大．
Based on the ZINDO method, a program to calculate the second-order nonlinear optical coefficients βijk and βμ of molecules was prepared according to the perfect state summation (SOS) formula. The structures and nonlinear optical properties of p-nitroanisole derivatives were studied. The influence of conjugate chain lengths and electron donating groups on βμ was investigated. The results show that the p-nitroaniline derivative has potent electron-donating groups to increase the second-order optical nonlinearity, and the enlargement of the conjugate range is also beneficial for increasing the second-order optical nonlinearity, but it has an impact on the transparency Not big.