高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (1): 116.

• 论文 • 上一篇    下一篇

由新Hession矩阵所构造的简谐势能函数及其应用

李慎敏1, 王明良1, 杨忠志2   

  1. 1. 吉林大学理论化学计算国家重点实验室, 长春, 130023;
    2. 辽宁师范大学化学系
  • 收稿日期:1996-01-22 出版日期:1997-01-24 发布日期:1997-01-24
  • 通讯作者: 李慎敏, 男. 30岁, 博士.
  • 作者简介:李慎敏, 男. 30岁, 博士.
  • 基金资助:

    国家自然科学基金

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

摘要: 经过简单的矩阵变换,得到了新Hession矩阵.由它构造的多原子分子简谐振势函数可以准确地拟会实验频率.在此基础上,采用准经典轨迹法,模拟了SiH4H2O等体系分子内能量转移的动力学过程,得到的结果与实验及理论一致.

关键词: Hession矩阵, 势能函数, 准经典轨迹法, 局域模, 简正模

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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