Mechanism of the CH2+O-2 reaction
文献类型：期刊论文
| 作者 | Chen, BZ; Huang, MB; Su, HM; Kong, F |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2000-10-01 |
| 卷号 | 16期号:10页码:869-872 |
| 关键词 | Radical Ab Initio Study Reaction Mechanism |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB20001002 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000168532200002 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/76067]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen, BZ |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Chen, BZ,Huang, MB,Su, HM,&Kong, F.(2000).Mechanism of the CH2+O-2 reaction.ACTA PHYSICO-CHIMICA SINICA,16(10),869-872. |
| MLA | Chen, BZ,et al."Mechanism of the CH2+O-2 reaction".ACTA PHYSICO-CHIMICA SINICA 16.10(2000):869-872. |
入库方式： OAI收割
来源：化学研究所
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