物理化学学报 >> 1994, Vol. 10 >> Issue (02): 130-134.doi: 10.3866/PKU.WHXB19940208

研究论文 上一篇    下一篇

簇合物中锥形四重桥硫3d轨道成键的EHMO研究

刘春万, 王文亮, 李隽   

  1. 中国科学院福建物质结构研究所，结构化学国家重点实验室，福州 350002| 延安大学化学系，延安 716000| 中国科学院福建物质结构研究所
  • 收稿日期:1992-07-10 修回日期:1992-12-14 发布日期:1994-02-15
  • 通讯作者: 刘春万

EHMO Studies on the Participation of 3d Orbital of the Quad-bridging Sulfur Atom in the Bonding Formation of Cluster [M4S2]

Liu Chun-Wan, Wang Wen-Liang, Li Juan   

  1. 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
  • Received:1992-07-10 Revised:1992-12-14 Published:1994-02-15
  • Contact: Liu Chun-Wan

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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．

关键词: 簇合物, 锥形四重桥硫原子, 3d轨道, 成键作用, EHMO

Abstract:

The electronic structures of cluster compounds [M_4S_2](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 [M_4S_2]play an boortant role in the formation of stable structural unit.

Key words: Cluster, Quad-bridging sulfur atom, 3d-orbital bonding, EHMO