| (二噻吩[3,2-b:3',2'-d]环戊烷-4-亚基)C60中的分子轨道相互作用及其电子光谱和二阶非线性光学性质 |
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| 引用本文： | 孙秀云,封继康,田维全,任爱民,葛茂发,孙家锺.(二噻吩[3,2-b:3',2'-d]环戊烷-4-亚基)C60中的分子轨道相互作用及其电子光谱和二阶非线性光学性质[J].高等学校化学学报,1998,19(11):1789-1793. |
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| 作者姓名： | 孙秀云 封继康 田维全 任爱民 葛茂发 孙家锺 |
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| 作者单位： | 吉林大学理论化学计算国家重点实验室, 长春, 130023 |
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| 基金项目： | 国家自然科学基金，高等学校博士学科点专项科研项目，吉林大学分子结构及谱学开放实验室基金，29890210，，，，， |
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| 摘 要： | 在ZINDO方法基础上,按完全态求和(SOS)公式编制了计算分子二阶非线性光学系数β的程序.研究了(二噻吩3,2-b:3',2'-d]环戊烷-4-亚基)C60中的分子轨道相互作用,计算了该分子的电子光谱和二阶非线性光学系数卢,前者与实验结果吻合较好,后者属于理论预测性质.
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| 关 键 词： | (二噻吩[3 2-b:3' 2'-d]环戊烷-4-亚基)C60 分子轨道相互作用 电子光谱 二阶非线性光学系数&beta |
| 收稿时间： | 1997-09-02 |
| 修稿时间： | 1997年9月2日 |
The MO Interaction in (Dithiophene[3,2-b:3',2'-d] cyclopentan-4-ylidene)fullerene[60]and Its Electronic Spectrum and Second-order Optical Property |
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| SUN Xiu-Yun,FENG Ji-Kang,TIAN Wei-Quan,REN Ai-Min,GE Mao-Fa,SUN Jia-Zhong.The MO Interaction in (Dithiophene[3,2-b:3',2'-d] cyclopentan-4-ylidene)fullerene[60]and Its Electronic Spectrum and Second-order Optical Property[J].Chemical Research In Chinese Universities,1998,19(11):1789-1793. |
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| Authors: | SUN Xiu-Yun FENG Ji-Kang TIAN Wei-Quan REN Ai-Min GE Mao-Fa SUN Jia-Zhong |
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| Institution: | The National Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, 130023 |
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| Abstract: | On the basis of ZINDOmethods, according to the Sum-Over-States (SOS) formula, the program for the calculation of second-order optical susceptibility β has been devised. The MOinteraction in (dithiophene 3,2-b:3',2'-d cyclopentan-4-ylidene)fullerene 60 has been studied, moreover, the electronic spectrum and second-order optical susceptibility of this molecule have been calculated. The former is in good accordence with the experimental result, and the latter is a theoretical prediction. |
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| Keywords: | Dithiophene[3 2-b' 2'-d]cyclopentan-4-ylidene)fullerene[60] MO interaction Electronic spectrum Second-order optical susceptibility |
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