CJCU

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (1): 116.

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A Harmonic Potential Energy Function Constructed from New Hession Matrix and Its Application

LI Shen-Min1, WAMG Ming-Liang1, YANG Zhong-Zhi2   

  1. 1. National Key Laboratory of Computational Theoretical Chemistry, Institute of Theoretical Chemistry, Jilin Unviersity, Changchun, 130013;
    2. Department of Chemistry, Liaoning Normal University
  • Received:1996-01-22 Online:1997-01-24 Published:1997-01-24

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Abstract: By using Hession matrix obtained from ab initio calculations, a new Hession ma-trix was formed through simply matrix transformation.With the new Hession matrix, a har-monic potential energy function of polyatomic molecules was constructed, which could accu-rately fit the experiment vibrational frequency.On this basis, with the QCTmethod, the dy-namic process of intermolecular energy transfer for H2O, SiH4 was simulated. The results were in accordance with expriments and theoretical calculations.

Key words: Hession matrtix, Potential energy function, QCT method, Local mode, Normal mode

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