Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction

	Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction
	Zhang, Y ; Xie, TX ; Han, KL ; Zhang, JZH
刊名	journal of chemical physics
	2006-04-07
卷号	124 期号:13
英文摘要	in this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of f(p-2(1/2))+h-2 (nu=j=0) reaction on the alexander-stark-werner potential energy surface. in this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. the reactant and product components of the wave function are solved independently. for the excited state reaction, the state-to-state reaction probabilities for j=0.5 are calculated. comparing the state-to-state reaction probabilities, it is found that the vibrational population of the hf product is dominated by vibrational levels nu=2 and 3. the rotation specific reaction probabilities of hf product in j=1 and 2 are larger than those in other rotational levels. as the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of hf product in nu=3 shift to higher collision energy. (c) 2006 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 ; dependent wave-packet ; orbit excited-state ; differential cross-sections ; molecular-beam experiments ; der-waals complexes ; open-shell atoms ; reaction dynamics ; f+hd reaction ; quantum scattering
收录类别	SCI
语种	英语
WOS记录号	WOS:000236612300011
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139984]
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.NYU, Dept Chem, New York, NY 10003 USA 3.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. Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction[J]. journal of chemical physics,2006,124(13).
APA	Zhang, Y,Xie, TX,Han, KL,&Zhang, JZH.(2006).Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction.journal of chemical physics,124(13).
MLA	Zhang, Y,et al."Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction".journal of chemical physics 124.13(2006).