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Citation: Chen Bo-Zhen, Huang Ming-Bao, Su Hong-Mei, Kong Fan-Ao. Mechanism of the CH₂+O₂ Reaction[J]. Acta Physico-Chimica Sinica, ;2000, 16(10): 869-872. doi: 10.3866/PKU.WHXB20001002 shu

Mechanism of the CH₂+O₂ Reaction

1.
Graduate School at Beijing,Unicersity of Science and Technology of China 100039

Received Date: 29 June 2000
Available Online: 15 October 2000

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.
- Radical,
- Ab initio study,
- Reaction mechanism
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沈阳化工大学材料科学与工程学院沈阳 110142

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Mechanism of the CH₂+O₂ Reaction