Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface
文献类型：期刊论文
| 作者 | Zhu, Yongfa1,3; Tian, Li1,2; Song, Hongwei1; Yang, Minghui1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2019-08-07 |
| 卷号 | 151期号:5页码:10 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5110934 |
| 英文摘要 | The proton transfer reaction H-3(+) + CO -> H-2 + HCO+/HOC+ is of great importance in interstellar and circumstellar environments. The dynamics and kinetics of the reaction were studied using the quasiclassical trajectory approach on a newly developed ab initio potential energy surface (PES) for the ground electronic state. The PES was constructed by fitting 46 462 ab initio points at the level of CCSD(T)-F12a/aug-cc-pVTZ using the fundamental invariant-neural network method. The calculated product branching ratio, scattering angular distribution, and thermal rate coefficient agreed reasonably well with the experimental measurements, which were rationalized by the underlying reaction mechanisms. |
| WOS关键词 | PROTON-TRANSFER REACTIONS ; POTENTIAL-ENERGY SURFACES ; CHEMICAL-REACTIONS ; ABUNDANCE RATIO ; ION CHEMISTRY ; HOC+ ; HCO+ ; NETWORKS ; H-3+ ; H3+ |
| 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:000480258200029 |
| 出版者 | AMER INST PHYSICS |
| 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 ; 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/112942/14850]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 通讯作者 | Song, Hongwei |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 2.Huazhong Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Yongfa,Tian, Li,Song, Hongwei,et al. Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2019,151(5):10. |
| APA | Zhu, Yongfa,Tian, Li,Song, Hongwei,&Yang, Minghui.(2019).Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface.JOURNAL OF CHEMICAL PHYSICS,151(5),10. |
| MLA | Zhu, Yongfa,et al."Kinetic and dynamic studies of the H-3(+) + CO -> H-2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface".JOURNAL OF CHEMICAL PHYSICS 151.5(2019):10. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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