物理化学学报 >> 2000, Vol. 16 >> Issue (10): 869-872.doi: 10.3866/PKU.WHXB20001002

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CH2+O2反应的反应机理

陈波珍, 黄明宝, 苏红梅, 孔繁敖   

  1. 中国科技大学研究生院化学部,北京 100039|中国科学院化学研究所 分子反应动力学国家重点实验室 北京 100080
  • 收稿日期:2000-06-29 修回日期:2000-08-03 发布日期:2000-10-15
  • 通讯作者: 陈波珍 E-mail:mbhuang@yeah.net

Mechanism of the CH2+O2 Reaction

Chen Bo-Zhen, Huang Ming-Bao, Su Hong-Mei, Kong Fan-Ao   

  1. Graduate School at Beijing,Unicersity of Science and Technology of China 100039|The State Key Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100080
  • Received:2000-06-29 Revised:2000-08-03 Published:2000-10-15
  • Contact: Chen Bo-Zhen E-mail:mbhuang@yeah.net

关键词: 自由基, 从头算方法, 反应机理

Abstract:

The mechanisms of the CH2+ O2→ H2O+ CO and CH2+ O2→ H2+ CO2 reactions have been studied by performing ab initio CAS(8,8)/6-31G(d,p) calculations, and five intermediates(IMn) and eight transitions(TSn) have been located along the reaction paths. The predicted path for the CH2+ O2→ H2O+ CO is: CH2+ O2→ TS1→ IM1→ TS2→ IM2→ TS3→ IM3→ TS4→ IM4a→ TS5→ H2O+ CO. For the CH2+ O2→ H2+ CO2 reaction, there are two paths: (i) CH2+ O2→ TS1→ IM1→ TS2→ IM2→ TS3→ IM3→ TS6→ H2+ CO2 and (ii) CH2+ O2→ TS1→ IM1→ TS2→ IM2→ TS3→ IM3→ TS4→ IM4a→ TS7→ IM4b→ TS8→ H2+ CO2, with the latter path more favorable energetically.

Key words: Radical, Ab initio study, Reaction mechanism