Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction

	Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction
	Zhang, Y ; Xie, TX ; Han, KL ; Zhang, JZH
刊名	journal of chemical physics
	2003-12-22
卷号	119 期号:24 页码:12921-12925
英文摘要	in this paper we present a time-dependent quantum wave packet calculation for the reaction of f(p-2(3/2),p-2(1/2))+h-2 on the alexander-stark-werner potential energy surface. the reaction probabilities and the integral cross sections for the reaction of f(p-2(3/2),p-2(1/2))+h-2 (v=j=0) are computed using time-dependent quantum methods with the centrifugal sudden approximate. the results are compared with recent time-independent quantum calculations. the two-surface reaction probability for the initial ground spin-orbit state of j=0.5 is similar to the time-independent result obtained by alexander et al. [j. chem. phys. 113, 11084 (2000)]. our calculation also shows that electronic coupling has a relatively minor effect on the reactivity from the p-2(3/2) state but a non-negligible one from the p-2(1/2) state. by comparison with exact time-independent calculations, it is found that the coriolis coupling plays a relatively minor role. in addition, most of the reactivity of the excited state of fluorine atom results from the spin-orbit coupling. (c) 2003 american institute of physics.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	potential-energy surfaces ; molecular-beam experiments ; der-waals complexes ; open-shell atoms ; reactive scattering ; f+h-2->hf+h reaction ; f+h-2 reaction ; rate constants ; collisions ; transitions
收录类别	SCI
语种	英语
WOS记录号	WOS:000187576300026
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138211]
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, Ctr Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.NYU, Dept Chem, New York, NY 10003 USA 4.Nanjing Univ, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Y,Xie, TX,Han, KL,et al. Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction[J]. journal of chemical physics,2003,119(24):12921-12925.
APA	Zhang, Y,Xie, TX,Han, KL,&Zhang, JZH.(2003).Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction.journal of chemical physics,119(24),12921-12925.
MLA	Zhang, Y,et al."Time-dependent quantum wave packet calculation for nonadiabatic F(P-2(3/2), P-2(1/2)) + H-2 reaction".journal of chemical physics 119.24(2003):12921-12925.