对称二苯乙烯衍生物非共振三阶非线性光学性质理论研究

Theoretical Studies on Non - resonant Third - order Nonlinear Optical Properties of Symmetrical Stilbene Derivatives

采用PM3,INDO/CI理论方法,系统研究了对称二苯乙烯系列衍生物的几何构型及电子光谱,计算结果与实验值基本吻合.在此基础上用完全态求和公式计算了分子的非共振三阶非线性光学系数,并从微观上探讨了不同分子结构的电子离域作用对材料三阶非线性光学性质的影响.

The geometry and UV - vis spectra of symmetrical stilbene derivatives are systematically studied by PM3 and INDO/CI methods. The calculated results are basically consistent with the experimental values. Furthermore, the non - resonant third - order nonlinear optical susceptibilities of molecules are calculated according to the sum- over- states (SOS) expression. The relationship between the structures and properties has been explained micromechanically by electronic delocalization effects.