系列新推拉型多环共轭分子二阶非线性光学性质的理论研究

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β_ijk和β_μ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β_μ的影响,并设计了具有最大β_μ的新型非线性光学材料分子.

Theoretical Studies on Second-order Nonlinear Optical Properties of a Series of Novel Push-pull Polycyclic Conjugated Molecules

On the basis of AM1 and ZINDO, according to the sum over state expression, we devised the program for calculating the nonlinear second order optical susceptibilities β_ijk and β_μ . The structure, electron spectra and β(-2ω, ω, ω), β (0, 0, 0) of a series of novel pull-push polycyclic conjugated molecules have been studied. The influence of molecular conjugated length, molecular backbone, donor on the β was examined. At last, we designed a NLOmaterial with the biggest β_μ .