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

本文用INDO系列方法对C~6~0^3^-进行了几何构型优化, 得到D~2~h构型, 表明C~6~0^3^-确实发生了Jahn-Teller变形, 导致单键变短, 双键变长, 其额外负电荷和单电子主要分布在赤道附近。以此构型为基础, 计算其电子吸收光谱, 与实验值基本吻合, 在对光谱进行理论指认的同时, 讨论了光谱红移的原因。

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

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.