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

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.