Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (4): 633.

• Articles • Previous Articles     Next Articles

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

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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