高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (9): 1447.

• 论文 • 上一篇    下一篇

钒硫团簇V2S2+、V3S4+的结构和稳定性

王素凡1, 封继康1, 崔勐1, 葛茂发1, 孙家锺1, 高振2, 孔繁敖2   

  1. 1. 吉林大学理论化学计算国家重点实验室, 长春 130023;
    2. 中国科学院化学研究所, 分子反应动力学国家重点实验室, 北京, 100080
  • 收稿日期:1998-11-18 出版日期:1999-09-24 发布日期:1999-09-24
  • 通讯作者: 封继康
  • 作者简介:王素凡,女,34岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29573104;29890210)资助课题

Geometry and Stability of Vanadium-sulfide Clusters V2S2+and V3S4+

WANG Su-Fan1, FENG Ji-Kang1, CUI Meng1, GE Mao-Fa1, SUN Jia-Chung1, GAO Zhen2, KONG Fan-Ao2   

  1. 1. State Kcy Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. State Key Laboratory of Molecular Reaction Dynamics Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:1998-11-18 Online:1999-09-24 Published:1999-09-24

PDF (PC)

摘要： 用ahinitio分子轨道方法(RHF,UHF)和密度泛函(DFT)方法研究了团簇V2S2+、V3S4+的各种可能的几何构型和电子结构,所得理论计算能较好地解释有关实验结果.

关键词: 钒-硫团簇, 几何构型, 电子结构

Abstract: The possible geometrical structures of V2S2+、V3S4+clusters were optimized using the methods of ab inilio Molecular Orbital Unrestricted or Restricted Hartree-Fock (UHF,RHF) and Density Function Theory (DFT).The corresponding stable geometries and electronic structures were obtained.The calculation may be used to explain the relative experimental results.

Key words: Vanadium-Sulfide cluster, Geometry, Electronic structure

中图分类号: 

TrendMD: