C~6~0^2^-单态和三态的结构和光谱性质

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。

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

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.