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题名: Mechanism of the CH2+O-2 reaction
作者: Chen, BZ;  Huang, MB;  Su, HM;  Kong, F
关键词: radical ;  ab initio study ;  reaction mechanism
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2000-10-01
DOI: 10.3866/PKU.WHXB20001002
卷: 16, 期:10, 页:869-872
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The mechanisms of the CH2 + O-2 --> H2O + CO and CH2 + O-2 --> H-2 + 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 + O-2 --> H2O + CO is: CH2 + O-2 --> TS1 --> IM1-->TS2-->IM2-->TS3--> IM3-->TS4-->IM4a-->TS5-->H2O +CO. For the CH2 + O-2 --> H-2 --> CO2 reaction, there are two paths :(ii) CH2 + O-2-->TS1-->IM1-->TS2-->IM2-->TS3-->IM3-->TS6-->H-2+CO2 and (ii) CH2 + O-2-->TS1-->IM1-->TS2-->IM2-->TS3-->IM3-->TS4-->IM4a-->TS7-->IM4b-->TS8-->H-2 + CO2, with the latter path more favorable energetically.
关键词[WOS]: SPECTROSCOPY ;  DIOXIRANE ;  CO2 ;  O2
语种: 英语
WOS记录号: WOS:000168532200002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138740
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Univ Sci & Technol China, Grad Sch Beijing, Beijing 100039, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Chen, BZ,Huang, MB,Su, HM,et al. Mechanism of the CH2+O-2 reaction[J]. ACTA PHYSICO-CHIMICA SINICA,2000,16(10):869-872.
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