A quantum wave packet dynamics study of the N(D-2)+H-2 reaction

	A quantum wave packet dynamics study of the N(D-2)+H-2 reaction
	Chu, TS ; Han, KL ; Varandas, AJC
刊名	journal of physical chemistry a
	2006-02-02
卷号	110 期号:4 页码:1666-1671
英文摘要	we report a dynamics study of the reaction n(d-2) + h-2 (nu=0, j=0-5) -> nh + h using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for nh2(1(2)a") which has been modeled from accurate ab initio multireference configuration-interaction calculations. the calculated probabilities for (nu=0, j=0-5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (nu=0, j=0). a comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. rate constants calculated using a uniform j-shifting scheme and averaged over a boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. comparisons with other theoretical results are also made.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	potential-energy surface ; rate constants ; state ; h-2 ; distributions ; insertion ; n(2(2)d) ; beam ; d-2
收录类别	SCI
语种	英语
WOS记录号	WOS:000235198100051
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140257]
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.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Chu, TS,Han, KL,Varandas, AJC. A quantum wave packet dynamics study of the N(D-2)+H-2 reaction[J]. journal of physical chemistry a,2006,110(4):1666-1671.
APA	Chu, TS,Han, KL,&Varandas, AJC.(2006).A quantum wave packet dynamics study of the N(D-2)+H-2 reaction.journal of physical chemistry a,110(4),1666-1671.
MLA	Chu, TS,et al."A quantum wave packet dynamics study of the N(D-2)+H-2 reaction".journal of physical chemistry a 110.4(2006):1666-1671.