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题名: Quantum wave packet dynamics study of the S(P-3) + H-2 reaction on the lowest SH2(1(3)A '') state
作者: Lv, Shuang-Jiang1;  Zhang, Pei-Yu1;  Zhao, Meiyu2;  He, Guo-Zhong1
关键词: Quantum-scattering ;  Potential energy surface ;  Time-dependent wave packet
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2012-10-01
DOI: 10.1016/j.comptc.2012.07.041
卷: 997, 页:83-87
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: We present the quantum scattering dynamics calculation of the S(P-3) + H-2 reaction using the time-dependent wave-packet method and a recently reported highly-quality ab initio potential energy surface for the lowest SH2(1(3)A '') state. Both the centrifugal-sudden (CS) approximation and coupled-channel (CC) cross sections for S(P-3) + H-2(v = 0, j = 0) reaction are achieved. In addition, the integral cross sections are calculated for the reactant H-2 initially in the first vibrationally excited state and rotationally excited states for the title reaction. It is found that both initial vibrational excitation and rotational excitation enhance the title reaction. (c) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  CHEMICAL-REACTION DYNAMICS ;  O(P-3)+H-2 REACTION ;  EXCITATION ;  BEAMS ;  H2S
语种: 英语
WOS记录号: WOS:000309438700013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138062
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
2.Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Inst Theoret Simulat Chem, Harbin 150080, Peoples R China

Recommended Citation:
Lv, Shuang-Jiang,Zhang, Pei-Yu,Zhao, Meiyu,et al. Quantum wave packet dynamics study of the S(P-3) + H-2 reaction on the lowest SH2(1(3)A '') state[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,997:83-87.
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