高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (12): 2023.

• 研究简报 • 上一篇    下一篇

双自由基CH2与O3反应机理的理论研究

胡海泉1, 刘成卜2   

  1. 1. 聊城师范学院物理系, 聊城, 252059;
    2. 山东大学化学院, 济南, 250100
  • 收稿日期:1997-11-17 出版日期:1998-12-24 发布日期:1998-12-24
  • 通讯作者: 胡海泉,男,31岁,副教授,硕士.
  • 作者简介:胡海泉,男,31岁,副教授,硕士.
  • 基金资助:

    国家自然科学基金(批准号:29473106)资助课题.

A Theoretical Study of the Reaction Mechanism of the Biradical CH2 and O3

HU Hai-Quan1, LIU Cheng-Bu2   

  1. 1. Department of Physics, Liaocheng Teacher's College, Liaocheng, 252059;
    2. College of Chemistry, Shandong University, Jinan, 250100
  • Received:1997-11-17 Online:1998-12-24 Published:1998-12-24

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关键词: 从头算, 双自由基CH2, 臭氧, 反应机理, 势能剖面

Abstract: The reaction mechanism of the singlet biradical CH2 and O3 has been studied by using ab initio method at HFlevel with 6-31G(d) basis set. The mechanism reveals that the reactant molecules are combined first to an energy-enriched intermediate, and then the intermediate is decomposed to CH2Oand O2. The reaction is exothermic by 697.12 kJ/mol.

Key words: Ab initio, Biradical CH2, Ozone, Reaction mechanism, Potential curve

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