Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (2): 125-131. Previous Articles     Next Articles

Original Articles

C~6~0^3^-的Jahn-Teller变形、电子结构和光谱性质的理论研究

滕启文;封继康;吴师;孙家钟   

  1. 吉林大学化学系理论化学研究所
  • 发布日期:1996-02-15

Theoretical studies on the Jahn-Teller distortion, electronic structure and spectroscopic nature of C~6~0^3^-

TENG QIWEN;FENG JIKANG;WU SHI;SUN JIAZHONG   

  • Published:1996-02-15

The Geometry optimization on radical anion C~6~0^3^- has been performed by INDO series methods and the D~2~h symmetry structure has been obtained. It is illustrated that the Jahn-Teller distortion has happened for C~6~0^3^- indeed, which induced that the single bonds become shorter whereas the double bonds become longer, furthermore the extra negative charges distribute in the vicinity of the equator. The electronic spectrum of C~6~0^3^- has been calculated based on the optimized geometry and is in agreement with the experimental results. The spectrum has been assigned theoretically and the nature of red shift has been discussed.

Key words: ELECTRONIC STRUCTURE, INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND, FULLERENES, SPECTRAL PROPERTIES

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