在 AM1和 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 ,研究了一系列新推拉型多环共轭分子的结构、光谱和二阶非线性光学系数β( -2ω,ω,ω)和β( 0 ,0 ,0 ) .考察了分子共轭链长、分子骨架和给电子取代基对βμ 的影响 ,并设计了具有最大βμ 的新型非线性光学材料分子 Based on the AM1 and ZINDO methods, a program to calculate the second-order nonlinear optical constants βijk and βμ of molecules has been prepared according to the perfect state summation (SOS) formula. The structures, spectra and spectra of a series of new push- The second-order nonlinear optical constants β (-2ω, ω, ω) and β (0,0,0) were used to investigate the influence of conjugate chain length, molecular framework and electron donating substituents on βμ, βμ new nonlinear optical material molecules