Quantum wave packet dynamics study of the S(P-3) + H-2 reaction on the lowest SH2(1(3)A '') state
文献类型：期刊论文
| 作者 | Lv, Shuang-Jiang1; Zhang, Pei-Yu1; Zhao, Meiyu2; He, Guo-Zhong1 |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2012-10-01 |
| 卷号 | 997页码:83-87 |
| 关键词 | Quantum-scattering Potential energy surface Time-dependent wave packet |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000309438700013 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138062]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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