Theoretical study on the reaction mechanism of ch3sox (x=0, 1) and o-3(y) (y=1, 2, 3)
文献类型：期刊论文
| 作者 | Fan Hong-Min1,2; Li Xiao-Yan1,3; Zeng Yan-Li1; Guo Shao-Fu1; Zheng Shi-Jun1; Meng Ling-Peng1 |
| 刊名 | Acta chimica sinica
 |
| 出版日期 | 2008-01-28 |
| 卷号 | 66期号:2页码:158-164 |
| 关键词 | Acid rain Density functional theory Reaction mechanism Topological analysis of electronic density |
| ISSN号 | 0567-7351 |
| 通讯作者 | Fan hong-min() |
| 英文摘要 | The reaction mechanism of ch3sox (x=0, 1) with o-3(y) (y=1, 2, 3) has been studied at b3lyp/6-311g (d, p) level. geometries of the stationary points have been optimized. vibration analysis and intrinsic reaction coordinate (irc) calculation at the same level have been applied to validation of the connection of the stationary points. the calculated results show that there are seven channels on the reaction surface of so2 formation, in which the reaction between ch3s and o would occur the most easily. the channel in which ch3s reacts with o-3 first to form ch3so, then ch3so reacts with o-3 to afford ch3so2, and finally ch3so2 decomposes to give ch3s and so2 could also occur easily. these two channels should be the dominant reaction channels. |
| WOS关键词 | MULTICHANNEL REACTION ; ATMOSPHERIC OXIDATION ; GAS-PHASE ; KINETICS ; NO2 ; O-2 ; O3 ; 298-K |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000253137300002 |
| 出版者 | SCIENCE CHINA PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2385058 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Fan Hong-Min |
| 作者单位 | 1.Hebei Normal Univ, Coll Chem, Inst Quantum Chem, Shijiazhuang 050016, Peoples R China 2.Tianjin Inst Power Sources, Tianjin 300381, Peoples R China 3.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fan Hong-Min,Li Xiao-Yan,Zeng Yan-Li,et al. Theoretical study on the reaction mechanism of ch3sox (x=0, 1) and o-3(y) (y=1, 2, 3)[J]. Acta chimica sinica,2008,66(2):158-164. |
| APA | Fan Hong-Min,Li Xiao-Yan,Zeng Yan-Li,Guo Shao-Fu,Zheng Shi-Jun,&Meng Ling-Peng.(2008).Theoretical study on the reaction mechanism of ch3sox (x=0, 1) and o-3(y) (y=1, 2, 3).Acta chimica sinica,66(2),158-164. |
| MLA | Fan Hong-Min,et al."Theoretical study on the reaction mechanism of ch3sox (x=0, 1) and o-3(y) (y=1, 2, 3)".Acta chimica sinica 66.2(2008):158-164. |
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来源：中国科学院大学
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