高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (6): 964.

• 研究简报 • 上一篇    下一篇

NH2基态和激发态的SAC-CI和量子拓扑方法研究

郑世钧1, 蔡新华1, 宋天乐1, 孟令鹏1, 中迁博2, 波田雅彦2   

  1. 1. 河北师范学院化学系, 石家庄, 050091;
    2. 京都大学工程学院, 京都, 日本
  • 收稿日期:1994-08-06 修回日期:1995-12-30 出版日期:1995-06-24 发布日期:1995-06-24
  • 通讯作者: 郑世钧,男,50岁,教授.
  • 作者简介:郑世钧,男,50岁,教授.
  • 基金资助:

    国家自然科学基金

Studies on the Ground and Excited States of NH2by SAC-CI and Topological Method

ZHENG Shi-Jun1, CAI Xin-Hua1, SONG Tian-Le1, MENG Ling-Peng1, H. Nakatsuji2, M. Hada2   

  1. 1. Department of Chemistry, Hebei Teachers'College, Shijiazhuang, 050091;
    2. Faculty of Engineering, Kyoto University, Kyoto, Japan
  • Received:1994-08-06 Revised:1995-12-30 Online:1995-06-24 Published:1995-06-24

关键词: SAC-CI方法, 激发态, 电子密度, 拓扑分析

Abstract: The ground state(2B1)and excited states (2A1,2B2) of NH2were investigated by SAC-CI method. The potential surface of the second excited state (2B2) and the equilibrium geometry of tl1is state were obtained.The topological properties of density super-surface of the states were discussed,from which the bond angle increasing and decreasing as the excitation form ground state to excited states (2A1, 2B2) were discussed also. Having a ▽ type bond structure,the dissociation of the equilibrium geometry of (2B2) state should be as the way of separation of H2 and N.

Key words: SAC-CI method, Excited states, Electronic density, Topological analysis

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