高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (11): 1662.

• 论文 • 上一篇    下一篇

Jahn-Teller畸变后D2h C60--的电子结构和光谱

封继康, 滕启文, 李君, 孙家锺   

  1. 吉林大学化学系, 理论化学研究所, 长春, 130023
  • 收稿日期:1993-11-04 修回日期:1994-05-08 出版日期:1994-11-24 发布日期:1994-11-24
  • 通讯作者: 封继康,男,55岁,教授.
  • 作者简介:封继康,男,55岁,教授.
  • 基金资助:

    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

The Electronic Structure and Spectroscopy of Jahn-Teller Distorted D2h C60-

FENG Ji-Kang, TENG Qi-Wen, LIJun, SUN Jia-Zhong   

  1. Department of Chemistry and Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1993-11-04 Revised:1994-05-08 Online:1994-11-24 Published:1994-11-24

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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。

关键词: C60-－(D2h), Jahn－Teller变形, 电子吸收光谱

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.

Key words: C60-(D2h), Jahn-Teller distortion, Electronic absorbed spectrum

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