高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (11): 1704.

• 研究简报 • 上一篇    下一篇

用Xα方法对CH4在Ni(Ⅲ)表面吸附解离反应的理论研究

马晨生, 马理, 杨忠志   

  1. 吉林大学理论化学研究所, 长春, 130023
  • 收稿日期:1993-11-04 修回日期:1994-05-19 出版日期:1994-11-24 发布日期:1994-11-24
  • 通讯作者: 杨忠志.
  • 作者简介:马展生,女,26岁,博士研究生.

MS-Xα-SCF Study on Transitional State of Dissociative Chemisorptive Reaction System CH4/Ni (Ⅲ)

MA Chen-Sheng, MA Li, YANG Zhong-Zhi   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1993-11-04 Revised:1994-05-19 Online:1994-11-24 Published:1994-11-24

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关键词: CH4/Ni(Ⅲ)吸附体系, 原子簇模型, CH4/Mi7, MS－X&alpha, －SCF方法

Abstract: For dissociative reaction system of CH4/Ni7, cluster model is employed for MS-Xα-SCFstudy of its transitional state electronic structure, the characteristics of chemisorption bonding and inter-action picture have been drawn, and the results obtained are in agreement with those of expriments.

Key words: CH4/Ni(Ⅲ) chemisorption system, Cluster model, CH4/Ni7, MS-Xα-SCF method

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