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Quantum wave-packet and quasiclassical trajectory of reaction S(P-3) plus HD
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
2014-03-01
DOI10.7498/aps.63.063402
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
关键词[WOS]INSERTION REACTION DYNAMICS ; REACTION PROBABILITIES ; SURFACE ; A+BC
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.
语种英语
WOS记录号WOS:000335390500021
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145785
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.Dalian Jiaotong Univ, Sch Math & Phys, Dalian 116028, Peoples R China
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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).
APA Duan Zhi-Xin,Qiu Ming-Hui,&Yao Cui-Xia.(2014).Quantum wave-packet and quasiclassical trajectory of reaction S(P-3) plus HD.ACTA PHYSICA SINICA,63(6).
MLA Duan Zhi-Xin,et al."Quantum wave-packet and quasiclassical trajectory of reaction S(P-3) plus HD".ACTA PHYSICA SINICA 63.6(2014).
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