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化学学报
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化学学报 ›› 1997, Vol. 55 ›› Issue (10): 943-947. 上一篇    下一篇

研究论文

几种C70^n离子的Jahn-Teller畸变和单态的电子光谱

滕启文;吴师;赵学庄;唐敖庆;封继康   

  1. 南开大学化学系;吉林大学理论化学研究所
  • 发布日期:1997-10-15

The Jahn-Teller distortion of several C70^n ions and electronic spectra for singlets

TENG QIWEN;WU SHI;ZHAO XUEZHUANG;TANG AOQING;FENG JIKANG   

  • Published:1997-10-15

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用INDO系列方法对C70^n(n=+2, +1, -1, -2, -3, -4)进行系统研究, 表明除C70^n三态具有D5h对称性, 其余均发生Jahn-Teller畸变, 导致明显的对称性降低(C2v), 产生30种键长和21种不等同C原子。以优化构型为基础, 计算C70^4^-单态的电子光谱, 其近红外吸收与实验值一致, 同时预测了C70^2^+单态的光谱。

关键词: 微分重叠间忽略近似, 电子光谱, 碳七十

The INDO methods were used to perform theoretical studies for C70^n (n=+2, +1, -1, -2, -3 and -4). It was shown that the Jahn-Teller distortion has taken place for C70^n except for C70^2^+ triplet (D5h), which results in the lowering of symmetry to C2v and produces 30 kinds of bonds and 21 unique carbon atoms. Based on the optimised geometries, the electronic spectrum for C70^4^- singlet was calculated, the NIR absorptions of which are good agreement with the experimental results. Meanwhile the electronic spectrum for C70^2^+ singlet was predicted.

Key words: INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND, ELECTRONIC SPECTROSCOPY

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