高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (8): 1343.

• 论文 • 上一篇    下一篇

封闭型硼烷B15H152-(D3h)的结构及稳定性的从头算分析

李前树1, 胡旭光2, 蔡宇民3   

  1. 1. 北京理工大学化工与材料学院, 北京 100081;
    2. 吉林大学理化所理论化学计算国家重点实验室, 长春 130023;
    3. 西安石油学院化工系, 西安 710061
  • 收稿日期:1996-06-25 出版日期:1997-08-24 发布日期:1997-08-24
  • 通讯作者: 李前树, 男, 54岁, 博士, 教授.
  • 作者简介:李前树, 男, 54岁, 博士, 教授.
  • 基金资助:

    国家自然科学基金

Ab Initio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B15H 152-(D3h)

LI Qian-Shun1, HU Xu-Guang2, CAI Yu-Min3   

  1. 1. School of Chemical Engineering and Materials Science, Beijing University of Technology, Beijing 100081;
    2. National Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023;
    3. Department of Chemical Engineering, Xi'an Petroleum Institute, Xi'an 710061
  • Received:1996-06-25 Online:1997-08-24 Published:1997-08-24

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摘要： 利用量子化学从头算方法在HF/6－31G水平上,优化计算了带2个负电荷的封闭型硼烷B15H152-(D3h)的结构、能量和正则振动频率.该硼烷的简正振动频率计算表明,它是HF/6－31G势能超曲面上的真实稳定点.理论预测它在化学上和动力学上都是稳定的.

关键词: 硼烷, 量子化学从头算, 原子簇

Abstract: The geometrical structure of the doubly negative charged closo boron hydride B15H 152-(D3h) was optimized at the HF/6-31Glevel, and its energy properties and normal-mode vibrational frequencies were computed at the same level by using ab initio quantum chemistry calculation method. The calculated results show that the structure would be in-deed a stationary point on its HF/6-31Gpotential hypersurface and the cluster could be pre-dicted to be both chemically and kinetically stable.

Key words: Boron hydride, Ab initio calculation, Atomic cluster

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