| Jahn-Teller畸变后D2h C60--的电子结构和光谱 |
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| 引用本文： | 封继康,滕启文.Jahn-Teller畸变后D2h C60--的电子结构和光谱[J].高等学校化学学报,1994,15(11):1662-1665. |
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| 作者姓名： | 封继康 滕启文 |
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| 作者单位： | 吉林大学化学系, 理论化学研究所, 长春, 130023 |
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| 基金项目： | 国家自然科学基金;吉林大学理论化学计算国家重点实验室资助;分子光谱与分子结构开放实验室资助 |
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| 摘 要： | 用INDO系列方法对C60自由基负离子进行了几何构型优化,得到D2h对称性的构型,表明C60--确实发生了Jahn-Teller畸变,导致单键变短,双键变长,形成15种键,9种不等同碳原子,其额外负电荷主要分布在赤道附近。以此构型为基础,计算了C60--的电子光谱,与实验值吻合,在对光谱进行理论指认的同时讨论了光谱红移的原因。
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| 关 键 词： | C60-－(D2h) Jahn－Teller变形 电子吸收光谱 |
| 收稿时间： | 1993-11-04 |
The Electronic Structure and Spectroscopy of Jahn-Teller Distorted D2h C60- |
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| FENG Ji-Kang,TENG Qi-Wen,LIJun,SUN Jia-Zhong.The Electronic Structure and Spectroscopy of Jahn-Teller Distorted D2h C60-[J].Chemical Research In Chinese Universities,1994,15(11):1662-1665. |
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| Authors: | FENG Ji-Kang TENG Qi-Wen LIJun SUN Jia-Zhong |
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| Institution: | Department of Chemistry and Institute of Theoretical Chemistry, Jilin University, Changchun, 130023 |
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| Abstract: | The geometry optimization of radical anion C60- has been performed by INDOseries of method and the D2h symmetry structure has been obtained. It is illustrated that the JahnTeller distortion has happened for C60- definitely, inducing the single bonds to be shortened and the double bonds to be lengthened, and l5 kinds of bonds and 9 kinds of different atoms have been formed, whereas the extra negative charge distribute near the equator mostly. On the basis of this geometry, the electronic spectrum of C60- has been calculated, the result is in good agreement with the experimental one.The spectrum has been assigned theoretically and the reason of red shift has been discussed. |
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| Keywords: | C60-(D2h)" target="_blank">60-(D2h)'')" href="#">C60-(D2h) Jahn-Teller distortion Electronic absorbed spectrum |
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