DICP OpenIR
Exact quantum scattering study of the H plus HS reaction on a new ab initio potential energy surface (HS)-S-2 ((3)A '')
Lv, Shuang-Jiang; Zhang, Pei-Yu; Han, Ke-Li; He, Guo-Zhong
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2012-03-07
DOI10.1063/1.3690051
Volume136Issue:9
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordCONFIGURATION-INTERACTION CALCULATIONS ; CHEMICAL-REACTION DYNAMICS ; WAVE-FUNCTIONS ; BARRIER ; PACKET
AbstractWe present an exact quantum dynamical study and quasi-classical trajectory (QCT) calculations for the exchange and abstraction processes for the H + HS reaction. These calculations were based on a newly constructed high-quality potential energy surface for the lowest triplet state of H2S ((3)A ''). The ab initio single-point energies were computed using complete active space self-consistent field and multi-reference configuration interaction method with a basis set of aug-cc-pV5Z. The time-dependent wave packet (TDWP) method was used to calculate the total reaction probabilities and integral cross sections over the collision energy (E-col) range of 0.0-2.0 eV for the reactant HS initially at the ground state and the first vibrationally excited state. It was found that the initial vibrational excitation of HS enhances both abstraction and exchange processes. In addition, a good agreement is found between QCT and TDWP reaction probabilities at the total momentum J = 0 as a function of collision energy for the H + HS (nu = 0, j = 0) reaction. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3690051]
Language英语
WOS IDWOS:000301664200020
Citation statistics
Cited Times:27[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138028
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Lv, Shuang-Jiang,Zhang, Pei-Yu,Han, Ke-Li,et al. Exact quantum scattering study of the H plus HS reaction on a new ab initio potential energy surface (HS)-S-2 ((3)A '')[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(9).
APA Lv, Shuang-Jiang,Zhang, Pei-Yu,Han, Ke-Li,&He, Guo-Zhong.(2012).Exact quantum scattering study of the H plus HS reaction on a new ab initio potential energy surface (HS)-S-2 ((3)A '').JOURNAL OF CHEMICAL PHYSICS,136(9).
MLA Lv, Shuang-Jiang,et al."Exact quantum scattering study of the H plus HS reaction on a new ab initio potential energy surface (HS)-S-2 ((3)A '')".JOURNAL OF CHEMICAL PHYSICS 136.9(2012).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Lv, Shuang-Jiang]'s Articles
[Zhang, Pei-Yu]'s Articles
[Han, Ke-Li]'s Articles
Baidu academic
Similar articles in Baidu academic
[Lv, Shuang-Jiang]'s Articles
[Zhang, Pei-Yu]'s Articles
[Han, Ke-Li]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Lv, Shuang-Jiang]'s Articles
[Zhang, Pei-Yu]'s Articles
[Han, Ke-Li]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

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