Quantum wave-packet and quasiclassical trajectory of reaction S(P-3) plus HD

	Quantum wave-packet and quasiclassical trajectory of reaction S(P-3) plus HD
	Duan Zhi-Xin 1,2; Qiu Ming-Hui 2; Yao Cui-Xia 1
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).