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

作　　者：刘春玲[1] 查子忠[1] 王骐[1] 苏忠民 封继康[2] 任爱民 孙家钟 

机构地区：[1]哈尔滨工业大学光电子技术研究所 [2]吉林大学理论化学研究所

出　　处：《化学学报》2000年第2期184-188,共5页Acta Chimica Sinica

基　　金：国家自然科学基金(29890210;29873016)资助课题

摘　　要：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.

关 键 词：二苯乙烯衍生物 非线性光学系数 分子结构 

分 类 号：O621[理学—有机化学]