高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (4): 633.

• 研究简报 • 上一篇    下一篇

氢键缔合体的分子力场和振动光谱的研究

孙泽民, 王丰, 唐作华, 鄢国森   

  1. 四川大学化学系, 成都 610064
  • 收稿日期:1995-04-14 出版日期:1996-04-24 发布日期:1996-04-24
  • 通讯作者: 孙泽民,男,59岁,教授.
  • 作者简介:孙泽民,男,59岁,教授.
  • 基金资助:

    国家自然科学基金;国家教育委员会博士点基金

The Molecular Force Fields and Vibrational Spectra of Intermolecular Hydrogen Bonded Molecules

SUN Ze-Min, WANG Feng, TANG Zuo-Hua, YAN Guo-Sen   

  1. Department of Chemistry, Sichuan University, Chengdu 610064
  • Received:1995-04-14 Online:1996-04-24 Published:1996-04-24

PDF (PC)

关键词: 氢键, 力常数, 振动频率

Abstract: In this paper,we put forward a mixed force field model,and calculated diagonalforce constants by using the model potential function method and the off-diagonal using ab initio method at 6-31Glevel.The force fields obtained in this paper are applied to the analysisof molecular normal vibration and the results are better than those from gradient ab initiomethod.

Key words: Hydrogen bond, Force constant, Vibrational frequency

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