关键词: 电子结构, 微分重叠间忽略近似, 电子吸收光谱, 富勒烯, 光谱性质, JAHN-TELLER变形, 几何构型优化, 其它基金

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