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| 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 |
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| DOI：10.3969/j.issn.1671-5322.2005.03.014 |
| 中文关键词: 方酸 非线性光学性质 含时HF方法 |
| 英文关键词: Suqaraine Nonlinear optical properties Time Dependent Hartree-Fock (TDHF) method |
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| 中文摘要: |
| 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. |
| 英文摘要: |
| 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. |
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