| Re2(edt)4的电子结构和电子吸收光谱的从头算研究 |
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| 引用本文： | 韦永勤,义祥辉,侯若冰,汪永涛. Re2(edt)4的电子结构和电子吸收光谱的从头算研究[J]. 结构化学, 2002, 21(6): 655-658 |
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| 作者姓名： | 韦永勤 义祥辉 侯若冰 汪永涛 |
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| 作者单位： | 广西师范大学资源与环境学系,桂林,541004;广西师范大学资源与环境学系,桂林,541004;广西师范大学资源与环境学系,桂林,541004;广西师范大学资源与环境学系,桂林,541004 |
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| 基金项目： | 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 |
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| 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。
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| 关 键 词： | Re2(edt)4 B3LYP 自然键轨道 分子轨道 电子吸收光谱 |
Ab Initio Study on the Electronic Structure and Electronic Absorption Spectra of Re2(edt)4 |
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| WEI Yong-Qin YI Xiang-Hui HOU Ruo-Bing WANG Yong-Tao. Ab Initio Study on the Electronic Structure and Electronic Absorption Spectra of Re2(edt)4[J]. Chinese Journal of Structural Chemistry, 2002, 21(6): 655-658 |
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| Authors: | WEI Yong-Qin YI Xiang-Hui HOU Ruo-Bing WANG Yong-Tao |
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| Abstract: | Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP method. Molecular orbitals and excited states for Re2(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 Re2(edt)4 and that the electronic absorption spectra of Re2(edt)4 were explained very well by the theoretical calculation results. |
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| Keywords: | Re2(edt)4 B3LYP natural bond orbital molecular orbitals electronic absorption spectra |
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