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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 geometrical configuration and electronic spectra of the symmetrical stilbene series derivatives were systematically studied by using PM3 and INDO / CI theory. The calculated results are in good agreement with the experimental data. On the basis of this, The third-order nonlinear optical coefficients are resonated and the influence of the electronic delocalization of different molecular structures on the third-order nonlinear optical properties of the material is discussed from the microscopic point of view.