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题名: Quantum wave-packet and quasiclassical trajectory of reaction S(P-3) plus HD
作者: Duan Zhi-Xin1, 2;  Qiu Ming-Hui2;  Yao Cui-Xia1
关键词: S plus HD ;  integral cross section ;  isotope effect ;  reaction mechanism
刊名: ACTA PHYSICA SINICA
发表日期: 2014-03-01
DOI: 10.7498/aps.63.063402
卷: 63, 期:6
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
研究领域[WOS]: Physics
英文摘要: In this paper, the S(P-3)+ HD -> SD+ H and SH+D reactions are studied by means of quantum wave packet (QMWP) and quasi-classical trajectory (QCT) methods on a new ab initio (3)A '' potential energy surface. The reactive probabilities, integral cross sections, intra-molecular isotope parameters and product rotational alignment parameters for both reactive channels are calculated for collision energies in a range between 0.8 and 2.2 eV. The results reveal a pronounced isotopic effect. Plots of the potential energy surface and typical reactive trajectories show the evidence of an additional reaction mechanism for the SD+H product channel. This reaction mechanism, together with mass combination, can explain the isotopic effect for the title reaction.
关键词[WOS]: INSERTION REACTION DYNAMICS ;  REACTION PROBABILITIES ;  SURFACE ;  A+BC
语种: 英语
WOS记录号: WOS:000335390500021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145785
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.Dalian Jiaotong Univ, Sch Math & Phys, Dalian 116028, Peoples R China

Recommended Citation:
Duan Zhi-Xin,Qiu Ming-Hui,Yao Cui-Xia. Quantum wave-packet and quasiclassical trajectory of reaction S(P-3) plus HD[J]. ACTA PHYSICA SINICA,2014,63(6).
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