螺旋共轭化合物的结构光谱和二阶非线性光学性质的理论研究  

Theoretical Study of the Structures Spectra and Nonlinear Second-Order Optical Properties ofSpiroconjugated Compounds

作　　者：孙秀云[1] 封继康[1] 任爱民[1] 李伟[1] 李志儒[1] 

机构地区：[1]吉林大学理论化学计算国家重点实验室

出　　处：《分子科学学报》1999年第2期16-20,共5页Journal of Molecular Science

基　　金：国家自然科学基金;国家教委博士点基金;吉林大学超分子结构及谱学开放实验室资助项目

摘　　要：用ＡＭ１和ＩＮＤＯ／ＣＩ方法研究了螺旋共轭化合物（ｎ＝１～５）的结构和电子光谱，并在此基础上，用完全态求和公式（ＳＯＳ）自编程序计算了二阶非线性光学系数，从理论上研究了１。Using the AM1 and INDO/CI methods, the structures and electronic spectra of spiroconjugated compounds O n NCH3 (n=15) have been studied.On the basis of above results,according to the Sum-Over-States(SOS) for mula,the calculated program has been devised and the nonlinear second-order optical susceptibilities have been calculated.The effect of the numbers of 1,4-cyclohexa diene on the nonlinear second-order optical properties have been studied theoretically.

关 键 词：螺旋共轭 电子光谱 二阶非线性光学系数 

分 类 号：O644.1[理学—物理化学]