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 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | spectroscopy ; dioxirane ; co2 ; o2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000168532200002 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138740]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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：大连化学物理研究所
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