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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
关键词Potential Energy Surface Quantum-scattering Time-dependent Wave Packet
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2012-06-27
DOI10.1088/1674-0068/25/03/291-296
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
关键词[WOS]CONFIGURATION-INTERACTION CALCULATIONS ; CHEMICAL-REACTION DYNAMICS ; H2S ; D-2
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.
语种英语
WOS记录号WOS:000306535500007
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143044
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
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