Re_2(edt)_4的电子结构和电子吸收光谱的从头算研究  

Ab Initio Study on the Electronic Structure and Electronic Absorption Spectra of Re_2(edt)_4

作　　者：韦永勤[1] 义祥辉[1] 侯若冰[1] 汪永涛[1] 

机构地区：[1]广西师范大学资源与环境学系,桂林541004

出　　处：《Chinese Journal of Structural Chemistry》2002年第6期655-658,共4页结构化学（英文）

基　　金：国家自然科学基金(29863001);广西高校科研基金及广西师大博士启动基金资助项目

摘　　要：用密度泛函理论中的B3LYP/CEP-4G方法对Re2（edt）4进行了结构优化和自然键轨道计算,并用单电子激发组态相互作用方法（CIS）计算了Re2（edt）4的分子轨道和激发态。结果表明Re-Re之间不存在明显的三重键,进而很好地解释了Re2（edt）4分子的电子吸收光谱。Geometry optimization and natural bond orbital analyses for Re-2(edt)(4) were carried out with B3LYP method. Molecular orbitals and excited states for Re-2(edt)(4) were calculated with single excitation configuration interactions (CIS) method. The results show that there is no triplet metal-metal bond between two Re atoms in Re-2(edt)(4) and that the electronic absorption spectra of Re-2(edt)(4) were explained very well by the theoretical calculation results.

关 键 词：电子结构 从头算 Re2(edt)4 B3LYP 自然键轨道 分子轨道 电子吸收光谱 铼配合物 密度泛函 

分 类 号：O641[理学—物理化学]