高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (5): 797.

• 研究快报 • 上一篇    下一篇

离子对生成反应的LCAC-SW量子散射理论研究

马万勇1,2, 蔡政亭1, 冯大成1, 邓从豪1   

  1. 1. 山东大学理论化学研究所, 济南 250100;
    2. 山东轻工业学院化工系, 济南 250100
  • 出版日期:1999-05-24 发布日期:1999-05-24
  • 通讯作者: 马万勇,男,33岁,博士研究生,副教授.
  • 作者简介:马万勇,男,33岁,博士研究生,副教授.
  • 基金资助:

    国家自然科学基金(批准号:29763025);高等学校博士点基金

The Quantum Scattering Study for Ion pair Formation Reaction with LCAC-SW Method

MA Wan-Yong1,2, CAI Zheng-Ting1, FENG Da-Cheng1, DENG Cong-Hao1   

  1. 1. Institute of Theoretical Chemistry, Shandong University, Jinan, 250100;
    2. Department of Chemical Engineering, Shandong Institute of Light Industry, Jinan, 250100
  • Online:1999-05-24 Published:1999-05-24

摘要: 离子对生成反应微观动力学的理论和实验研究有助于从本质上揭示气相、液相及上层空间大气化学反应机理.实验上已经发展到用激光-交叉分子束技术研究其态-态过程;理论上则主要是采用准经典轨迹法.

关键词: 离子对生成, 反应几率, LCAC-SW方法

Abstract: LCAC-SW method has been extended to study the reaction dynamics for ion pair formation processes. M+X2→M++X2-reaction system involves two potential energy surfaces, i. e., the covalence state(M++X2-) and the ionic state(M++X2-) and their crossing effect. The working equations for calculating state to state probability have been derived based on the above two state model. The selected state reaction probabilities of collinear ion pair formation process M+I2→M++I2-(M=Na, K, Cs) on Aten Lanting Los two state potential energy surface have been calculated. The results show that the reaction probabilities are of resonance effect.

Key words: Ion pair formation, Reaction probabilities, LCAC-SW method

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