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题名: 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 '
作者: Lv, Shuang-jiang1;  Zhang, Pei-yu1;  He, Guo-zhong1
关键词: Potential energy surface ;  Quantum-scattering ;  Time-dependent wave packet
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-06-27
DOI: 10.1088/1674-0068/25/03/291-296
卷: 25, 期:3, 页:291-296
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: A 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.
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  CHEMICAL-REACTION DYNAMICS ;  H2S ;  D-2
语种: 英语
WOS记录号: WOS:000306535500007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143044
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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