DICP OpenIR
Time-dependent Wave Packet Quantum Scattering Study of Reaction S(P-3)+H-2 -> HS+H on a New ab initio Potential Energy Surface (3)A '
Lv, Shuang-jiang; Zhang, Pei-yu; He, Guo-zhong
KeywordPotential Energy Surface Quantum-scattering Time-dependent Wave Packet
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2012-06-27
DOI10.1088/1674-0068/25/03/291-296
Volume25Issue:3Pages:291-296
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordCONFIGURATION-INTERACTION CALCULATIONS ; CHEMICAL-REACTION DYNAMICS ; H2S ; D-2
AbstractA new potential energy surface is presented for the triplet state (3)A' of the chemical reaction S(P-3)+H-2 from a set of accurate ab initio data. The single point energies are computed using highly correlated complete active space self-consistent-field and multi-reference configuration interaction wave functions with a basis set of aug-cc-pV5Z. We have fitted the full set of energy values using many-body expansion method with an Aguado-Paniagua function. Based on the new potential energy surface, we carry out the time-dependent wave packet scattering calculations over the collision energy range of 0.8-2.2 eV. Both the centrifugal-sudden approximation and Coriolis Coupling cross sections are obtained. In addition, the total reaction probabilities are calculated for the reactant H-2 initially in the vibrational states v=0-3 (j=0). It is found that initial vibrational excitation enhances the title reaction.
Language英语
WOS IDWOS:000306535500007
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143044
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,He, Guo-zhong. Time-dependent Wave Packet Quantum Scattering Study of Reaction S(P-3)+H-2 -> HS+H on a New ab initio Potential Energy Surface (3)A '[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2012,25(3):291-296.
APA Lv, Shuang-jiang,Zhang, Pei-yu,&He, Guo-zhong.(2012).Time-dependent Wave Packet Quantum Scattering Study of Reaction S(P-3)+H-2 -> HS+H on a New ab initio Potential Energy Surface (3)A '.CHINESE JOURNAL OF CHEMICAL PHYSICS,25(3),291-296.
MLA Lv, Shuang-jiang,et al."Time-dependent Wave Packet Quantum Scattering Study of Reaction S(P-3)+H-2 -> HS+H on a New ab initio Potential Energy Surface (3)A '".CHINESE JOURNAL OF CHEMICAL PHYSICS 25.3(2012):291-296.
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
[He, Guo-zhong]'s Articles
Baidu academic
Similar articles in Baidu academic
[Lv, Shuang-jiang]'s Articles
[Zhang, Pei-yu]'s Articles
[He, Guo-zhong]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Lv, Shuang-jiang]'s Articles
[Zhang, Pei-yu]'s Articles
[He, Guo-zhong]'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.