1,3-D,A取代方酸极化率和一阶超极化率的从头算研究  

Ab initio study of polarizabilities and the first hyperpolarizabilities of 1,3-D,A substitued squaric acid derivatives

作　　者：付伟伟[1] 周立新[1] 

机构地区：[1]福州大学化学化工学院,福建福州350002

出　　处：《化学研究与应用》2003年第6期779-782,共4页Chemical Research and Application

基　　金：福建省自然科学基金资助项目(EOZ10014);福建省高等学校科技基金资助项目(JA02141);福州大学科技发展基金资助项目(XKJCQD700 007)

摘　　要：本文在RHF/6 311++G(3d,2p)水平上,对一系列1,3取代方酸衍生物的几何构型进行了全优化,得到分子最稳定构型,并用CPHF方法计算了分子线性极化率和一阶超极化率,分析了取代基对分子线性和非线性光学性质的影响。A series of 1,3-D,A-substitued squaraine derivative molecules were designed and their geometries at the RHF/6-311++G(3d,2p) level of theory fully optimized.The linear polarizabilties and first hyperpolarizabilites were calculated by CPHF method at the same level of theory.Then the influence of different substitutes on the static polarizabilities and first hyperpolarizabilities of this kind of molecules was discussed.

关 键 词：1 3-D A取代方酸 一阶超极化率 从头算 方酸衍生物 光学性质 

分 类 号：O625.51[理学—有机化学] O641.121[理学—化学]