Quantum wave-packet and quasiclassical trajectory of reaction S(P-3) plus HD | |
Duan Zhi-Xin1,2; Qiu Ming-Hui2; Yao Cui-Xia1 | |
刊名 | acta physica sinica |
2014-03-01 | |
卷号 | 63期号:6 |
关键词 | S plus HD integral cross section isotope effect reaction mechanism |
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. |
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 |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000335390500021 |
公开日期 | 2016-05-09 |
内容类型 | 期刊论文 |
源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145785] |
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.Dalian Jiaotong Univ, Sch Math & Phys, Dalian 116028, Peoples R China |
推荐引用方式 GB/T 7714 | 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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