Time-dependent quantum wave packet study of the Ar+H-2(+)-> ArH++H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A ')
文献类型：期刊论文
| 作者 | Hu, Mei ; Xu, Wenwu ; Liu, Xinguo ; Tan, Ruishan ; Li, Hongzheng |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2013 |
| 卷号 | 138期号:17 |
| ISSN号 | 0021-9606 |
| 英文摘要 | A new global potential energy surface for the ground electronic state (1(2)A') of the Ar+H-2(+)-> ArH++H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.03-1.0 eV). The reaction probabilities and integral cross sections for the title reaction were calculated. The significance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The calculated cross section is in agreement with the experimental result at collision energy 1.0 eV. (C) 2013 AIP Publishing LLC. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000319289600027 |
| 公开日期 | 2014-06-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/13973]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Hu, Mei,Xu, Wenwu,Liu, Xinguo,et al. Time-dependent quantum wave packet study of the Ar+H-2(+)-> ArH++H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A ')[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(17). |
| APA | Hu, Mei,Xu, Wenwu,Liu, Xinguo,Tan, Ruishan,&Li, Hongzheng.(2013).Time-dependent quantum wave packet study of the Ar+H-2(+)-> ArH++H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A ').JOURNAL OF CHEMICAL PHYSICS,138(17). |
| MLA | Hu, Mei,et al."Time-dependent quantum wave packet study of the Ar+H-2(+)-> ArH++H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A ')".JOURNAL OF CHEMICAL PHYSICS 138.17(2013). |
入库方式： OAI收割
来源：上海应用物理研究所
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