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.
出处
《盐城工学院学报（自然科学版）》
CAS
2005年第3期49-52,共4页
Journal of Yancheng Institute of Technology:Natural Science Edition
关键词
方酸
非线性光学性质
含时HF方法
Suqaraine
Nonlinear optical properties
Time Dependent Hartree-Fock （TDHF） method
