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 ')

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	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 Publication	JOURNAL OF CHEMICAL PHYSICS
ISSN	0021-9606
Volume	138 Issue:17
Abstract	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.
Indexed By	SCI
Language	英语
Funding Project	应物所项目组
WOS ID	WOS:000319289600027
Citation statistics
Document Type	期刊论文
Identifier	http://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).

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