甲基取代三嗪衍生物二阶非线性光学性质的理论计算  

Calculation of second-order nonlinear optical properties for methyl substituted triazine derivatives

作　　者：孙殿华[1] 仇永清[2] 崔秀君[2] 刘思东[2] 

机构地区：[1]白城师范学院化学系,吉林白城137000 [2]东北师范大学化学学院,吉林长春130024

出　　处：《东北师大学报（自然科学版）》2005年第3期138-140,共3页Journal of Northeast Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(20243003)

摘　　要：采用AM1方法对甲基取代三嗪衍生物分子进行几何结构优化,在获得稳定构型的基础上,用含时Hartree-Fock方法计算了其激发能和跃迁能,用完全态求和公式自编程序计算了其二阶非线性光学(NLO)系数,从理论上讨论甲基在不同位置对NLO性质的影响.结果表明:2-甲基三嗪的二阶NLO响应最大,甲基取代三嗪衍生物比甲苯具有较好的NLO性质.The molecular equilibrium geometry was optimized by using the AM1. Then the electronic spectra were obtained by the time dependent Hartree - Fock method. On the basic of those results, according to sum- over- states formula, the program for calculation the second- order nonlinear optice] properties was devised. The second- order nonlinear optical properties of the different substituted position were discussed from theory level. 2 - methyl triazing has the largest second - order nonlinear optical response compared with others＇. The calculated results were explained micromechanically. Compared with the methyl benzene, methyl substituted triazine derivatives have better nonlinear optical propertities.

关 键 词：三嗪衍生物 UV谱 二阶NLO性质 TDFW—SOS 

分 类 号：O641[理学—物理化学]