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Citation: Liu Chun-Wan, Wang Wen-Liang, Li Juan. EHMO Studies on the Participation of 3d Orbital of the Quad-bridging Sulfur Atom in the Bonding Formation of Cluster [M₄S₂][J]. Acta Physico-Chimica Sinica, ;1994, 10(02): 130-134. doi: 10.3866/PKU.WHXB19940208 shu

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

1.
Fujian Institute of Research on the structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou 350002

Received Date: 10 July 1992
Available Online: 15 February 1994

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.
- Cluster,
- Quad-bridging sulfur atom,
- 3d-orbital bonding,
- EHMO
  ,
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EHMO Studies on the Participation of 3d Orbital of the Quad-bridging Sulfur Atom in the Bonding Formation of Cluster [M4S2]

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通讯作者: 陈斌, bchen63@163.com

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