高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (8): 1143.

• 研究论文 • 上一篇    下一篇

变分过渡态理论对OCS、CO2、CS2体系的研究

杨玉伟, 居冠之   

  1. 山东大学化学系理论化学研究室, 济南 250100
  • 收稿日期:1992-11-09 出版日期:1993-08-24 发布日期:1993-08-24
  • 通讯作者: 杨玉伟
  • 作者简介:第一作者:男, 28岁, 硕士, 讲师.
  • 基金资助:

    国家自然科学基金

Variational Transition State Theory Studies on the Systems OCS,CO2 and CS2

YANG Yu-Wei, JU Guan-Zhi   

  1. Department of Chemistry, Theoretical Chemistry Laboratory, Shandong University Jinan, 250100
  • Received:1992-11-09 Online:1993-08-24 Published:1993-08-24

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摘要： 本文用变分过渡态理论,首次对无鞍点的释能反应O+CS→CO+S、O+CO→CO+O和S+CS→CS+S进行了动力学研究,考察了反应动力学瓶颈区性质,计算了反应的速度常数,并将O+CS反应的速度常数值与实验值及经典轨迹计算结果进行了比较,三者基本相符.

关键词: 变分过渡态理论, 动力学, OCS体系, 势能面

Abstract: In this paper, the variational transition state theory is first used to study the kinetics of exoergic reactions O+CS→CO+S, O+CO→CO+Oand S + CS→S+CSon the potential energy surface without any saddle point.The features in the kinetic bottleneck regions of these reactions are measured.The reaction rate constants are calculated, and those for the reaction O + CSare compared with the results obtained by the classical trajectory method and the experiment values.Our results are consistant with them.

Key words: Variational transition state theory, Kinetics, OCS system, Potential energy surface

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