高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (2): 297.

• 研究快报 • 上一篇    下一篇

N60的量子化学研究

李松1, 曲红2, 李前树1,2   

  1. 1. 军事医学科学院毒物药物研究所, 北京, 100850;
    2. 北京理工大学化工与材料学院;
    3. 吉林大学量子化学计算国家重点实验室
  • 收稿日期:1996-08-05 出版日期:1997-02-24 发布日期:1997-02-24
  • 通讯作者: 李前树.
  • 作者简介:李松, 男, 30岁, 博士后.
  • 基金资助:

    国家自然科学基金;八·五重大攻关项目基金

Quantum Chemical Study on N60

LI Song1, QU Hong2, LI Qian-Shu1,2   

  1. 1. College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871;
    2. School of Chenticul Engineering and Materials Science of Beijing Institute of Technology;
    3. National laboratotry of Theotetiictl crud Conrptctional Chemistry of Iilin University
  • Received:1996-08-05 Online:1997-02-24 Published:1997-02-24

关键词: N60, 从头算, S6构型

Abstract: The structure of cage molecule N60 has been calculated by using ab initio method at 6-31Glevel.The optimized stable geometrical structure of N60 is concave cage with twelve concave-down atoms in the cage.The results of electronic structure calculations can be used for explaining the formation of the concave N60 cage.

Key words: N60, Ab initio method, S6 configuration

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