摘要
用INDO系列方法对C_(60)^(2-)单态和三态分别进行了几何构型优化,得到 D_(2h)对称性的构型,表明C_(60)^(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_(60)^(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 geometry optimizations of C602- singlet and triplet have been performed by INDO series methods and the D2h symmetry structures have been obtained. It illustrates that the Jahn-Teller distortions have happened for C602- singlet and triplet definitely. It induces the double bonds become longed, 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 C602- 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1995年第6期550-556,共7页
Acta Chimica Sinica
基金
国家自然科学基金
吉林大学理论化学计算国家重点实验室
吉林大学分子光谱和分子结构开放实验室资助课题.
