化学学报 ›› 1995, Vol. 53 ›› Issue (6): 550-556. 上一篇    下一篇

研究论文

C~6~0^2^-单态和三态的结构和光谱性质

封继康;滕启文;魏家友;孙家钟   

  1. 吉林大学化学系理论化学研究所
  • 出版日期:1995-06-15 发布日期:1995-06-15

The structures and spectra of C~6~0^2^- singlet and triplet

FENG JIKANG;TENG QIWEN;WEI JIAYOU;SUN JIAZHONG   

  • Online:1995-06-15 Published:1995-06-15

用INDO系列方法对C~6~0^2^-单态和三态分别进行了几何构型优化, 得到D~2~h对称性的构型, 表明C~6~0^2^-确实发生了Jahn-Teller畸变, 导致双键变长, 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C~6~0^2^-的电子光谱, 与实验值基本一致, 对光谱进行了理论指认, 说明了光谱红移的原因。

关键词: 光谱分析, 碳, 电子光谱学

The geometry optimizations of C~6~0^2^- singlet and triplet have been performed by INDO series methods and the D~2~h symmetry structures have been obtained. It illustrates that the Jahn-Teller distortions have happened for C~6~0^2^- singlet and triplet definitely. It induces the double bonds become longer, 15 kinds of bonds and 9 kinds of different atoms have been formed. The extra negative charges distribute near the equator mostly. On the base of the geometries, the electronic spectra of C~6~0^2^- have been calculated which is in agreement with the experimental value. The spectra have been assigned theoretically and the nature of red shift has been discussed.

Key words: SPECTROGRAPHIC ANALYSIS, CARBON, ELECTRON SPECTROSCOPY

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