| 簇合物中锥形四重桥硫3d轨道成键的EHMO研究 |
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| 引用本文： | 刘春万,王文亮,李隽.簇合物中锥形四重桥硫3d轨道成键的EHMO研究[J].物理化学学报,1994,10(2):130-134. |
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| 作者姓名： | 刘春万 王文亮 李隽 |
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| 作者单位： | Fujian Institute of Research on the structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou 350002, Department of Chemistry, Yanan University, Yanan 716000, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou 350002 |
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| 基金项目： | 结构化学国家重点实验室资助 |
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| 摘 要： | 运用EHMO方法对四个M_4S_2]（M＝Co，Nb）型簇合物的电子结构进行了计算，通过对硫原子3d轨道引入前后体系总能量、轨道能级、电荷分布和Mulliken键级等性质的比较，发现簇合物中锥形四重桥硫原子的3d轨道参与了成键，对稳定M_4S_2]结构单元有重要的作用．
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| 关 键 词： | 簇合物 锥形四重桥硫原子 3d轨道 成键作用 EHMO |
| 收稿时间： | 1992-07-10 |
| 修稿时间： | 1992-12-14 |
EHMO Studies on the Participation of 3d Orbital of the Quad-bridging Sulfur Atom in the Bonding Formation of Cluster [M_4S_2] |
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| Liu Chunwan.EHMO Studies on the Participation of 3d Orbital of the Quad-bridging Sulfur Atom in the Bonding Formation of Cluster [M_4S_2][J].Acta Physico-Chimica Sinica,1994,10(2):130-134. |
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| Authors: | Liu Chunwan |
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| Institution: | Fujian Institute of Research on the structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou 350002| Department of Chemistry, Yanan University, Yanan 716000| Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou 350002 |
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| Abstract: | The electronic structures of cluster compounds M4S2](M=Co,Nb) were calculated by using EHMO method. According to the comparision of total energies, orbital levels, charge distributions and Muiliken bond orders before and after including 3d orbitals of sulfur, it was found that 3d orbitals of the quad-bridging sulfer atom in the cluster M4S2]play an boortant role in the formation of stable structural unit. |
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| Keywords: | Cluster Quad-bridging sulfur atom 3d-orbital bonding EHMO |
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