高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (5): 756.

• 论文 • 上一篇    下一篇

B8N12簇的结构和振动光谱的理论研究

杨成, 封继康, 葛茂发, 孙家鍾   

  1. 吉林大学化学系, 长春 130023
  • 收稿日期:1995-04-30 出版日期:1996-05-24 发布日期:1996-05-24
  • 通讯作者: 封继康
  • 作者简介:杨成,男,30岁,博士研究生.
  • 基金资助:

    国家自然科学基金;吉林大学理论化学计算国家重点实验室资助;吉林大学分子光谱与分子结构开放实验室资助

Theoretical Studies on the Structure and Vibrational Spectrum of B8N12Cage

YANG Cheng, FENG Ji-Kang, GE Mao-Fa, SUN Chia-Chung   

  1. Department of Chemistry and Institute of Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1995-04-30 Online:1996-05-24 Published:1996-05-24

摘要: 用量子化学从头计算方法研究B8N12的几何构型、电子结构和振动光谱,讨论其稳定性和化学反应性质。

关键词: B8N12簇, 电子结构, 振动光谱

Abstract: The geometry,electronic structure and vibrational spectrum of B8N12 cluster were studied by using quantum chemical ab initio method,and its stability and properties were discussed.

Key words: B8N12 cage, Electronic structure, Vibrational spectrum

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