Tracking the energy flow in the hydrogen exchange reaction OH + H2O -> H2O + OH
文献类型：期刊论文
| 作者 | Bai, Mengna4; Liu, Yang4; Yang, Minghui2; Li, Jun4; Song, Hongwei2; Zhu, Yongfa1,2; Ping, Leilei2,3 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2018-05-14 |
| 卷号 | 20期号:18页码:12543-12556 |
| DOI | 10.1039/c8cp00938d |
| 文献子类 | Article |
| 英文摘要 | The prototypical hydrogen exchange reaction OH + H2O -> H2O + OH has attracted considerable interest due to its importance in a wide range of chemically active environments. In this work, an accurate global potential energy surface (PES) for the ground electronic state was developed based on B44 000 ab initio points at the level of UCCSD(T)-F12a/aug-cc-pVTZ. The PES was fitted using the fundamental invariant-neural network method with a root mean squared error of 4.37 meV. The mode specific dynamics was then studied by the quasi-classical trajectory method on the PES. Furthermore, the normal mode analysis approach was employed to calculate the final vibrational state distribution of the product H2O, in which a new scheme to acquire the Cartesian coordinates and momenta of each atom in the product molecule from the trajectories was proposed. It was found that, on one hand, excitation of either the symmetric stretching mode or the asymmetric stretching mode of the reactant H2O promotes the reaction more than the translational energy, which can be rationalized by the sudden vector projection model. On the other hand, the relatively higher efficacy of exciting the symmetric stretching mode than that of the asymmetric stretching mode is caused by the prevalence of the indirect mechanism at low collision energies and the stripping mechanism at high collision energies. In addition, the initial collision energy turns ineffectively into the vibrational energy of the products H2O and OH while a fraction of the energy transforms into the rotational energy of the product H2O. Fundamental excitation of the stretching modes of H2O results in the product H2O having the highest population in the fundamental state of the asymmetric stretching mode, followed by the ground state and the fundamental state of the symmetric stretching mode. |
| WOS关键词 | ORBITAL ANGULAR-MOMENTUM ; H2O-HO RADICAL COMPLEX ; AB-INITIO ; BIMOLECULAR REACTIONS ; TRANSITION-STATE ; MODE SPECIFICITY ; GAS-PHASE ; SEMICLASSICAL EIGENVALUES ; MICROWAVE-SPECTRUM ; REACTION DYNAMICS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000431825300022 |
| 资助机构 | National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; 21773297 ; 21773297 ; 21573027) ; 21573027) ; National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; 21773297 ; 21773297 ; 21573027) ; 21573027) |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/12062]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 3.Huazhong Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China 4.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bai, Mengna,Liu, Yang,Yang, Minghui,et al. Tracking the energy flow in the hydrogen exchange reaction OH + H2O -> H2O + OH[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(18):12543-12556. |
| APA | Bai, Mengna.,Liu, Yang.,Yang, Minghui.,Li, Jun.,Song, Hongwei.,...&Ping, Leilei.(2018).Tracking the energy flow in the hydrogen exchange reaction OH + H2O -> H2O + OH.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(18),12543-12556. |
| MLA | Bai, Mengna,et al."Tracking the energy flow in the hydrogen exchange reaction OH + H2O -> H2O + OH".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.18(2018):12543-12556. |
入库方式： OAI收割
来源：武汉物理与数学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。