物理化学学报 >> 2003, Vol. 19 >> Issue (06): 543-548.doi: 10.3866/PKU.WHXB20030613

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两体扰动势和H2O通道反应的三原子体系解析势

张文霞;田凤惠;陈守刚;王泽新   

  1. 山东师范大学化学系,济南　250014
  • 收稿日期:2002-11-29 修回日期:2003-01-14 发布日期:2003-06-15
  • 通讯作者: 王泽新 E-mail:wangzexin@sdnu.edu.cn

Perturbation Potential of Twobody and Analytic Potential of Threeatom Interaction for Pathway Reaction of H2O

Zhang Wen-Xia;Tian Feng-Hui;Chen Shou-Gang;Wang Ze-Xin   

  1. Department of Chemistry, Shandong Normal University, Jinan　250014
  • Received:2002-11-29 Revised:2003-01-14 Published:2003-06-15
  • Contact: Wang Ze-Xin E-mail:wangzexin@sdnu.edu.cn

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摘要： 提出了两体扰动势的概念.通过两体扰动势构造多原子相互作用体系解析势的理论方法,获得了非线性三原子H2O相互作用体系的解析势函数.用势能面正确描述了O（1D）＋H2→H2O→OH＋H通道反应的性质.理论分析和实验结果非常符合.该方法比较容易推广构造多原子相互作用体系解析势.

关键词: H2O, 两体扰动势, 三原子体系, 解析势能面, 通道反应

Abstract: The concept of twobody perturbation potential was introduced in this paper, and a new theoretical method was offered for the analytic potential of threeatom interaction,which is constructed by perturbation potential of twobody. Using this method, the analytic potential function of H2O, which is a nonlinear threeatom interaction system, was obtained. The potential correctly described the character of pathways in the O（1D）＋H2→H2O→OH＋H reaction. The theoretical results are in well agreement with the experimental results. This method is easily extended to construct the analytic potential of fouratom interaction system.

Key words: H2O, Twobody perturbation potential, Threeatom system,