Dynamics studies of O+ + H-2 -> OH+ + H reaction
文献类型：期刊论文
| 作者 | Yuan Mei-Ling2; Li Wen-Tao1,3 |
| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2019-04-20 |
| 卷号 | 68期号:8页码:7 |
| ISSN号 | 1000-3290 |
| 关键词 | OH2+ system reaction probability integral cross section differential cross section |
| DOI | 10.7498/aps.68.20182141 |
| 通讯作者 | Li Wen-Tao(wtlee1982@163.com) |
| 英文摘要 | In the present work, the long-range interaction potential part of potential energy surface (PES) of OH2+ system is revised and the new resulting PES apparently is more reasonable than the old one in the long-range part. Based on the new PES, the dynamics calculations of O+ + H-2 -> OH+ + H reaction are carried out at a state-to-state level of theory by using time-dependent quantum wave packet method with second order split operator in a collision energy range from 0.01 to 1.0 eV. The dynamic properties such as reaction probability, ro-vibrational resolved statereaction probability, integral cross section, differential cross section, and state specific rate constant are calculated and compared with available theoretical and experimental results. The results of ro-vibrational resolved state reaction probability reflect some dynamic properties such as resonances which is attributed to the deep well located on the reaction path. The vibrational resolved state reaction probability indicates that the excitation efficiency of the OH+ product is relatively low. The results of integral cross sections indicate that the present results are in better agreement with the experimental values than with previous theoretical calculations, especially in the low collision energy region. However, the state specific rate constant results underestimate the experimental values. The comparison betweenour calculations and the experimental results indicates that the contribution of the rotational excitation of H2 molecule should be included in the calculations. However, only the initial state v = 0, j = 0 is calculated in the present work. We suppose that the deviation of the present results from the experimental data is due to the fact that the rotational excitation of reactant isnot included in the present calculation. The differential cross section signals indicate that the complex-forming reaction mechanism isdominated in the case of low collision energy, but it transforms into abstract reaction mechanism as the collision energy further increases. |
| WOS关键词 | POTENTIAL-ENERGY SURFACE ; ION-MOLECULE REACTIONS ; TOTAL CROSS-SECTIONS ; NONREACTIVE SCATTERING ; RELATIVE ENERGIES ; QUANTUM DYNAMICS ; DEPENDENCE ; BEAMS |
| 资助项目 | Youth Fund of Education Department of Liaoning Province, China[LQ2017001] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| 出版者 | CHINESE PHYSICAL SOC |
| WOS记录号 | WOS:000465188400006 |
| 资助机构 | Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China ; Youth Fund of Education Department of Liaoning Province, China |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/165536]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Li Wen-Tao |
| 作者单位 | 1.BoHai Univ, Dept Math & Phys, Jinzhou 121000, Peoples R China 2.Zaozhuang Univ, Sch Opt Elect Engn, Zaozhuang 277160, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yuan Mei-Ling,Li Wen-Tao. Dynamics studies of O+ + H-2 -> OH+ + H reaction[J]. ACTA PHYSICA SINICA,2019,68(8):7. |
| APA | Yuan Mei-Ling,&Li Wen-Tao.(2019).Dynamics studies of O+ + H-2 -> OH+ + H reaction.ACTA PHYSICA SINICA,68(8),7. |
| MLA | Yuan Mei-Ling,et al."Dynamics studies of O+ + H-2 -> OH+ + H reaction".ACTA PHYSICA SINICA 68.8(2019):7. |
入库方式： OAI收割
来源：大连化学物理研究所
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