Dynamics and kinetics of the reaction OH + H2S -> H2O + SH on an accurate potential energy surface
文献类型：期刊论文
| 作者 | Yang, Minghui4; Li, Yong3; Song, Hongwei4; Li, Anyang1; Zhu, Yongfa2,4; Ping, Leilei3,4 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2018-11-07 |
| 卷号 | 20期号:41页码:26315-26324 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c8cp05276j |
| 英文摘要 | The dynamics and kinetics of the prototypical hydrogen abstraction reaction OH + H2S -> H2O + SH were studied using the quasi-classical trajectory approach on a new accurate ab initio potential energy surface (PES) for the ground electronic state. The PES was developed by fitting 82680 ab initio points at the level of UCCSD(T)-F12a/aug-cc-pVTZ using the fundamental invariant-neural network method. On one hand, excitation of either the symmetric stretching mode or the asymmetric stretching mode of the reactant H2S almost equivalently enhances the reaction. The promotional effect of exciting the bending mode of H2S is not as strong as exciting the stretching modes while it increases with the collision energy. On the other hand, the calculated vibrational state distribution of the product H2O based on the normal mode analysis method agrees reasonably well with the earlier experimental result, which was rationalized by the underlying reaction mechanisms. In addition, the rate constants of the reaction have a non-Arrhenius temperature dependence. |
| WOS关键词 | HYDROGEN ABSTRACTION REACTION ; RATE-CONSTANT ; TEMPERATURE-DEPENDENCE ; ATMOSPHERIC SULFUR ; RADICAL REACTIONS ; ENERGY SURFACE ; H2S ; SULFIDE ; HYDROXYL ; COMBUSTION |
| 资助项目 | National Natural Science Foundation of China[21603266] ; National Natural Science Foundation of China[21773297] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000448665900029 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/13161]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 通讯作者 | Li, Yong; Song, Hongwei |
| 作者单位 | 1.Northwest Univ, Coll Chem & Mat Sci, Xian 710127, Shaanxi, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Huazhong Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China 4.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Minghui,Li, Yong,Song, Hongwei,et al. Dynamics and kinetics of the reaction OH + H2S -> H2O + SH on an accurate potential energy surface[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(41):26315-26324. |
| APA | Yang, Minghui,Li, Yong,Song, Hongwei,Li, Anyang,Zhu, Yongfa,&Ping, Leilei.(2018).Dynamics and kinetics of the reaction OH + H2S -> H2O + SH on an accurate potential energy surface.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(41),26315-26324. |
| MLA | Yang, Minghui,et al."Dynamics and kinetics of the reaction OH + H2S -> H2O + SH on an accurate potential energy surface".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.41(2018):26315-26324. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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