若干有机非线性光学材料的分子设计及三阶非线性光学性质的理论研究

Theoretical Studies on the Third-order Nonlinear Optical Property and Design of Some Organic NLO Materials

以ＩＮＤＯ／ＳＣＩ方法为基础，利用完全态求和（ＳＯＳ）公式，计算了若干有机非线性光学材料分子的三阶非线性光学系数γ（－ω； ω， －ω， ω）和γ（０； ０， ０， ０），研究了γ与分子骨架、给电子取代基、噻吩环数目即：共轭分子链长的关系。设计了较大γ的新型非线性光学材料分子。

On the basis of INDO/SCI method, using sum\|over\|states (SOS) method, the third\|order nonlinear optical susceptibilities γ(-ω ; ω, -ω, ω) and γ (0; 0, 0, 0) of a series of organic molecules have been calculated. The effects of molecular backbone, donor substitutes, the number of thiophene\|ring (namely the conjugated molecular length dependence) on the γ have been studied.