高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (12): 1825.

• 论文 • 上一篇    下一篇

Jahn－Teller变形后C60－的结构和电子光谱

滕启文, 封继康, 孙家鍾   

  1. 吉林大学化学系, 理论化学研究所, 长春, 130023
  • 收稿日期:1994-01-08 修回日期:1994-08-13 出版日期:1994-12-24 发布日期:1994-12-24
  • 通讯作者: 封继康.
  • 作者简介:膝启文,女,31岁,博士,副教授.
  • 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、分子光谱与分子结构开放实验室资助

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

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

  1. Department of Chemistry and Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1994-01-08 Revised:1994-08-13 Online:1994-12-24 Published:1994-12-24

PDF (PC)

摘要： 用INDO系列方法对C60－进行几何构型优化,得到D3d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10种键,6种不等同碳原子,并以此构型为基础,计算了C60－的电子光谱,与实验结果吻合；同时对光谱进行了理论指认；最后对C60－的3种构型：D5d,D3d,D2h的几何构型、能量、光谱和反应特性进行了分析、比较和总结。

关键词: C60－(D3d), Jahn－Teller变形, 电子光谱

Abstract: The geometry optimization of radical anion C60－ has been performed by INDO series of methods and the D3d symmetry structure has been obtained. It is illustrated that the Jahn-Teller distortion has taken place definitely for C60－ which makes the single bonds shorter, whereas the double bonds longer, and 10 kinds of bonds and 6 types of different atoms formed. On the basis of this geometry, the electronic spectrum of C60－ has been calculated, which is in good agreement with that of experiment. The spectrum has been assigned theoretically. Finally, the geometry, energy, spectrum and the character of reaction of three kinds of symmetries of C60－: D5d, D3d and D2h have been analyzed, compared and summarized.

Key words: C60－(D3d), Jahn-Teller distortion, Electronic spectrum

TrendMD: