Quantum wave packet dynamics study of the S(P-3) + H-2 reaction on the lowest SH2(1(3)A '') state

	Quantum wave packet dynamics study of the S(P-3) + H-2 reaction on the lowest SH2(1(3)A '') state
	Lv, Shuang-Jiang 1; Zhang, Pei-Yu 1; Zhao, Meiyu 2; He, Guo-Zhong 1
刊名	computational and theoretical chemistry
	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
内容类型	期刊论文
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.