1,3方酸嵌入对称二苯乙烯衍生物的三阶非线性光学性质的理论研究

The theory study of molecule design, electronic spectrum and the third-order nonlinear optical property of the ramifications of opposite bisbenzene ethylene tumbled with 1,3-squaric acid

以量子化学PM3优化构型为基础 ,利用INDO/CI方法研究系列嵌入 1 ,3方酸的对称二苯乙烯衍生物的电子光谱 .并利用INDO/CI-SOS方法计算系列化合物的三阶非线性光学系数γ( -ω ;ω ,-ω ,ω)和γ( 0 ;0 ,0 ,0 )值 ,探讨了γ和分子结构之间的关系 .理论计算结果表明 ,在双推电子基团取代二苯乙烯衍生物中适当地嵌入方酸 ,可使其三阶非线性光学系数有所增加 。

On the basis of geometry optimized by quantum chemical PM3 method, electronic spectrum of 1,3-squaric acid the ramifications of opposite bisbenzene ethylene tumbled with 1,3-squaric acid was discussed by INDO/CI method. The third-order optical susceptibilities γ(-ω; ω,-ω, ω) and γ (0;0,0,0) of 1,3-squaric acid the ramifications of opposite bisbenzene ethylene were calculated by INDO/CI-SOS program. And the relation betweenγand molecular structure was discussed. The theoretic calculation suggests The third-order optical susceptibilities γ of ramifications of bisbenzene ethylene that were replaced by double push groups properly may be increased by tumbling 1,3-squaric acid and may retain their transparence.