An ab initio study on the reaction of CH and NO2. II. Mechanism of the reaction
文献类型：期刊论文
| 作者 | Zhu, KK; Wang, YB; Huang, MB; Wen, ZY |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2000 |
| 卷号 | 58页码:519-523 |
| 关键词 | methylidyne NO2 reaction mechanism transition state activation energy |
| ISSN号 | 0567-7351 |
| 英文摘要 | The reaction of methylidyne radical with molecule NO2 was studied theoretically by using MP2 (FULL)/6 - 31G(d) and QCISD (T)/6 - 31G(d). The reaction paths were found both for the formation of intermediates and the dissociation of some intermediates to form the products. The energies and structures of important intermediates and transition states were reported for the first time. The reaction path was followed from the transition state both to the reactant and the product direction by using the intrinsic reaction coordinate (IRC) method. By thermodynamic and mechanic analysis, the main reaction path channel was detected, the main products were found, and branching ratio was calculated, which was in good agreement with the experimental results. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000087607200007 |
| 出版者 | ACTA CHIMICA SINICA |
| 源URL | [http://119.78.100.186/handle/113462/36417]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhu, KK |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.Univ Sci & Technol China, Postgrad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, KK,Wang, YB,Huang, MB,et al. An ab initio study on the reaction of CH and NO2. II. Mechanism of the reaction[J]. ACTA CHIMICA SINICA,2000,58:519-523. |
| APA | Zhu, KK,Wang, YB,Huang, MB,&Wen, ZY.(2000).An ab initio study on the reaction of CH and NO2. II. Mechanism of the reaction.ACTA CHIMICA SINICA,58,519-523. |
| MLA | Zhu, KK,et al."An ab initio study on the reaction of CH and NO2. II. Mechanism of the reaction".ACTA CHIMICA SINICA 58(2000):519-523. |
入库方式： OAI收割
来源：近代物理研究所
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