| 螺旋双芴体系二阶非线性光学性质的ZINDO-SOS理论研究 |
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| 引用本文： | 谭克,杨国春,杨贵福,李波.螺旋双芴体系二阶非线性光学性质的ZINDO-SOS理论研究[J].分子科学学报,2005,21(3):17-20. |
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| 作者姓名： | 谭克 杨国春 杨贵福 李波 |
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| 作者单位： | 1. 长春大学环境生态与工程学院,吉林,长春,130022
2. 东北师范大学化学学院,功能材料化学研究所,吉林,长春,130024 |
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| 摘 要： | 用密度泛函B3LYP/631G*方法优化螺旋双芴的几何构型,在获得稳定构型的基础上,用半经验ZINDO方法计算体系的激发能和跃迁偶极矩,然后代入完全态求和公式得到体系的二阶极化率.结果表明,螺旋双芴具有较大的二阶极化率、较小的色散行为以及在可见光范围内透明等优点,是具有很好应用前景的非线性光学材料.
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| 关 键 词： | 螺旋共轭 电子结构 二阶非线性 |
| 文章编号： | 1000-9035(2005)03-0017-04 |
| 修稿时间： | 2004年1月17日 |
Theoretical investigation of the second-order nonlinear optical properties of spirobifluorenes systems |
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| TAN Ke,YANG Guo-Chun,YANG Gui-fu,LI Bo.Theoretical investigation of the second-order nonlinear optical properties of spirobifluorenes systems[J].Journal of Molecular Science,2005,21(3):17-20. |
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| Authors: | TAN Ke YANG Guo-Chun YANG Gui-fu LI Bo |
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| Abstract: | In view of electronic characters of spiroconjuation systems,a series of compounds possessing donor and acceptor was devised.Geometrical optimization of those compounds was done at the B3LYP/6-31G~* level.On the base of obtained geometry,excited energy and transition moment was acquired by ZINDO of semi-empirical method. Second polarizability was computed by sum-over-states.The results show that the compounds were potential application nonlinear optical materials,owing to larger second polarizability,smaller dispersion and high transparency. |
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| Keywords: | ZINDO |
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