CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
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 ')
Hu, Mei; Xu, Wenwu; Liu, Xinguo; Tan, Ruishan; Li, Hongzheng
2013
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume138Issue:17
AbstractA 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.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000319289600027
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13973
Collection中科院上海应用物理研究所2011-2020年
Recommended Citation
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).
Files in This Item:
File Name/Size DocType Version Access License
Time-dependent quant(1520KB) 开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Hu, Mei]'s Articles
[Xu, Wenwu]'s Articles
[Liu, Xinguo]'s Articles
Baidu academic
Similar articles in Baidu academic
[Hu, Mei]'s Articles
[Xu, Wenwu]'s Articles
[Liu, Xinguo]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Hu, Mei]'s Articles
[Xu, Wenwu]'s Articles
[Liu, Xinguo]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Time-dependent quantum wave packet study of the Ar+H-2(+) ArH++H reaction on a new ab initio potential energy surface for ....pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.