七元环及苯并七元环取代方酸分子的非线性光学性质  

Nonlinear Optical Properties of Squaraines Substituted by Heptacyclic and Benzo-fuzed Heteroheptacyclic

作　　者：李慧琴[1] 

机构地区：[1]盐城工学院化学与生物工程学院,江苏盐城224003

出　　处：《盐城工学院学报（自然科学版）》2005年第3期49-52,共4页Journal of Yancheng Institute of Technology:Natural Science Edition

摘　　要：采用从头算RHF/6-31G方法,全优化计算了七元环及苯并七元环取代方酸分子的几何结构,并用CIS/6-31G方法计算了其电子光谱。在此基础上用TDHF方法计算了分子的线性极化率、一阶和二阶超极化率。计算结果表明,取代基位置和杂原子类型对非线性光学性质都有较大的影响。The equilibrium geometries of squaraines substituted by heptacyclic and benzo-fuzed heteroheptacyclic were obtained with ab initio calculation at RHF/6-31G^＊ level and the electronic spectra were examined using CIS/6-31G^＊ method. The linear polarizabilities, the first-and second-order hyperpolarizabilities of these squaraines were calculated using TDHF method. The calculated results showed that both the position of substitute and the type of hetero-atom affected the nonlinear optical properties dramatically.

关 键 词：方酸 非线性光学性质 含时HF方法 

分 类 号：O641[理学—物理化学]