Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (10): 869-872.doi: 10.3866/PKU.WHXB20001002

• Communication • Previous Articles     Next Articles

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


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