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

以量子化学MP3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，达到并保持其透明性。

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

On the basis of geometry optimized by quantum chemical PM3 method, electronicspectrum of 1,3 - squaric acid the ramifications of opposite bisbenzene ethylene tumbled with1,3 - squaric acid was discussed by INDO/CI method. The third - order optical susceptibili-ties γ( - w; ω, - ω, ω) and γ(0;0,0,0) of 1,3 - squaric acid the ramifications of oppositebisbenzene ethylene were calculated by INIDO/CI - SOS program. And the relationbetweenγand molecular structure was discussed. The theoretic calculation suggests The third- order optical susceptibilities γ of ramifications of bisbenzene ethylene that were replaced bydouble push groups properly may be increased by tumbling 1,3- squaric acid and may retaintheir transparence.