| C~6~0-TTF及其衍生物的二阶非线性光学性质的理 论研究 |
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| 引用本文： | 张锁秦,封继康,任爱民,付伟,李耀先.C~6~0-TTF及其衍生物的二阶非线性光学性质的理 论研究[J].化学学报,2000,58(12):1582-1588. |
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| 作者姓名： | 张锁秦 封继康 任爱民 付伟 李耀先 |
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| 作者单位： | 吉林大学理论化学研究所.长春(130023);吉林大学理论化学计算国家重点实验 室;吉林大学超分子结构及谱学开放实验室 |
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| 基金项目： | 国家自然科学基金，29890210,29973010,29873016， |
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| 摘 要： | 采用ZINDO系列方法优化了环状桥联的C~6~0-TTF分子及其6个衍生物的几何构型，研究了各分子的稳定构型并以稳定构型为基础，计算了这些分子的电子光谱，二阶非线性光学系数β~μ，β~0，及激发态电荷转移，考察了取代基变化对β~μ的影响，并对上述结果在微观上给予了解释。
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| 关 键 词： | 富勒烯 非线性光学 光学性质 电荷转移 |
| 修稿时间： | 2000年5月30日 |
theoretical study on the structure, electronic spectra and nonlinear second-order optical properties of C~6~0-TTF cyclohexene-fused dyads |
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| ZHANG Suo-Qin,FENG Ji-Kang,REN Ai-min,FU Wei,LI Yao-Xian.theoretical study on the structure, electronic spectra and nonlinear second-order optical properties of C~6~0-TTF cyclohexene-fused dyads[J].Acta Chimica Sinica,2000,58(12):1582-1588. |
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| Authors: | ZHANG Suo-Qin FENG Ji-Kang REN Ai-min FU Wei LI Yao-Xian |
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| Institution: | Jilin Univ, Inst Theoret Chem.Changchun(130023) |
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| Abstract: | A program for calculating nonlinear second-order optical susceptibilities β~i~j~k and β~μ using the ZINDO methods based on the Sum-Over-states (SOS) formula has been devised. A total of seven C~6~0-TTF cyclohexene-fused dyads were investigated. the stable structure, electronic spectra and nonlinear second-order optical property were studied. The results show that the calculated electronic spectra of the studied molecules are consistent well with the experimental ones. It is concluded that the substitutes have a great influence on the nonlinear second-order optical properties of studied molecules. And the calculated results have been explained. |
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| Keywords: | C60- TTF ZINDO - SOS nonlinear second - order optical susceptibility charge transfer |
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