Ab initio studies on the electronic structure of the complexes containing Mo——S bond using relativistic effective core potentials

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MA Zhong-Xin DAI Shu-Shan Department of Chemistry

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来源：

ActaChimicaSinica(EnglishEdition) | 1989年 / 03期

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Ab initio studies on the electronic structure of the complexes containing Mo; S bond using relativistic effective core potentials; core;

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摘要：

An ab initio calculation was performed on the electronic structures of MoS,MoSandMoSusing relativistic effective core potential（RECP）for molybdenum,and non-relativistic ECPfor sulfur.We predicted that the equilibrium bond length and the dissociation energy of MoS inground state are 3.89 a.u.and 4.67 eV,respectively,and that the bond is a triple-bond.The groundstate of MoSin Td symmetry isAand π-bonding dominates σ-donation in the molybdenum-sulfur interaction.The MoSis a model contracted from bi-nuclear sulfur-bridged clusters,andthe bonding orbitals 1 b,1bg and 1bg make the dominant contribution to the stabilization of sulfur-bridged species.

引用

页码：201 / 208

页数：8

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