Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (02): 130-134.doi: 10.3866/PKU.WHXB19940208

• ARTICLE • Previous Articles     Next Articles

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
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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