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Quantum wave packet dynamics study of the S(P-3) + H-2 reaction on the lowest SH2(1(3)A '') state
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
2012-10-01
DOI10.1016/j.comptc.2012.07.041
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
关键词[WOS]CONFIGURATION-INTERACTION CALCULATIONS ; CHEMICAL-REACTION DYNAMICS ; O(P-3)+H-2 REACTION ; EXCITATION ; BEAMS ; H2S
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.
语种英语
WOS记录号WOS:000309438700013
引用统计
被引频次:4[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/321008/138062
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Lv, Shuang-Jiang,Zhang, Pei-Yu,Zhao, Meiyu,&He, Guo-Zhong.(2012).Quantum wave packet dynamics study of the S(P-3) + H-2 reaction on the lowest SH2(1(3)A '') state.COMPUTATIONAL AND THEORETICAL CHEMISTRY,997,83-87.
MLA Lv, Shuang-Jiang,et al."Quantum wave packet dynamics study of the S(P-3) + H-2 reaction on the lowest SH2(1(3)A '') state".COMPUTATIONAL AND THEORETICAL CHEMISTRY 997(2012):83-87.
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