高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (2): 265.

• 论文 • 上一篇    下一篇

C602-单态的Jahn-Teller畸变和光谱性质

滕启文1, 封继康1, 魏家友1, 孙家钟2   

  1. 1. 吉林大学化学系, 长春 130023;
    2. 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:1994-02-21 修回日期:1994-08-13 出版日期:1995-02-24 发布日期:1995-02-24
  • 通讯作者: 封继康
  • 作者简介:滕启文,女,32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资助;吉林大学分子光谱与分子结构开放实验室资助

The Jahn-Teller Distortion and Spectroscopic Property of C602-Singlets

TENG Qi-Wen1, FENG Ji-Kang1, WEI Jia-You1, SUN Jia-Zhong2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1994-02-21 Revised:1994-08-13 Online:1995-02-24 Published:1995-02-24

摘要: 用INDO系列方法,对C602-单态进行几何构型优化,得到3种不同对称性的构型:D5d、D3d、D2h.表明C602-已发生Jahn-Teller畸变,D5d有4种原子7种键;D3d有6种原子10种键;D2h有9种原子15种键.额外负电荷主要分布在赤道附近.以这3种构型为基础分别计算了C单态的电子光谱,说明C602-的基态应该是三态.

关键词: C602-单态, Jahn-Teller畸变, 电子吸收光谱

Abstract: The geometry optimizations of C602-singlets have been performed by using the method of INDO series,and three different kinds of symmetry D5d、D3dand D2hof C602-have been abtained.These illustrate that the Jahn-Teller distortions have happened for C602-singlets.There are 4 kinds of different atoms and 7 kinds of bonds in C602-(D5d);6 kinds of different atoms and 10 kinds of bonds in C602-(D3d) as well as 9 kinds of different atoms and 15 kinds of bonds in C602-(D2h).The extra negative charges are distributed near the equator mostly.On the basis of these geometries,the electronic spectra of C602-have been calculated,it is shown that the ground state of C602-shound be triplet.

Key words: C602-singlet, Jahn-Teller distortion, Electronic absorbed spectra

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