A fully state- and angle-resolved study of the H+HD -> D+H-2 reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics

	A fully state- and angle-resolved study of the H+HD -> D+H-2 reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics
	Chao, SD ; Harich, SA ; Dai, DX ; Wang, CC ; Yang, XM ; Skodje, RT
刊名	journal of chemical physics
	2002-11-08
卷号	117 期号:18 页码:8341-8361
英文摘要	we present the results of a joint experimental and theoretical investigation of the reaction dynamics of the h+hd --> d+h-2 chemical reaction. the experiment was performed using a crossed molecular beam apparatus that employed the rydberg-atom time-of-flight detection scheme for the product d atom. the photolysis of a hi precursor molecule produced a beam source of hot h atoms, which, when crossed with a cold hd beam, yielded two well-defined center-of-mass collision energies, e-c = 0.498 and 1.200 ev. the resolution of the experiment was sufficient to allow the measurement of the rovibrationally state-resolved differential cross section from the ground state of the hd reagent. the reaction was modeled theoretically using a converged coupled channel scattering calculation employing the bkmp2 potential energy surface: the s matrix was computed on a grid of 56 energies in the range e-c = 0.245-1.551 ev. it is found that the experimental and theoretical state-to-state differential cross sections are in quantitative agreement at the two experimental energies. the geometric phase, which was not included in the calculation, is apparently not required at the energies considered. the spin statistics for the two identical protons is observed to have a dramatic effect on the rotational distribution of h-2 products, giving rise to a saw-toothed distribution with odd-j' >even-j'. the differential cross section for several of the product states exhibited a dramatic forward peak that may be the signature of trapped quantum states near the saddle point. a detailed analysis of the reaction attributes is presented based on the energy dependence of the computed s matrix. (c) 2002 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]	differential cross-sections ; transition-state ; h+d-2->hd+d reaction ; chemical-reaction ; geometric phase ; h+d-2->hd(v'=0,j'=7)+d reaction ; theoretical predictions ; spectral quantization ; exchange-reaction ; h+d-2 reaction
收录类别	SCI
语种	英语
WOS记录号	WOS:000178990700023
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139179]
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.Inst Mol Sci, Okazaki, Aichi 4448585, Japan 2.Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA 3.Acad Sinica, Inst Atom & Mol Sci, Taipei, Taiwan 4.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian, Peoples R China 5.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian, Peoples R China 6.Natl Tsing Hua Univ, Dept Chem, Hsinchu, Taiwan
推荐引用方式 GB/T 7714	Chao, SD,Harich, SA,Dai, DX,et al. A fully state- and angle-resolved study of the H+HD -> D+H-2 reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics[J]. journal of chemical physics,2002,117(18):8341-8361.
APA	Chao, SD,Harich, SA,Dai, DX,Wang, CC,Yang, XM,&Skodje, RT.(2002).A fully state- and angle-resolved study of the H+HD -> D+H-2 reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics.journal of chemical physics,117(18),8341-8361.
MLA	Chao, SD,et al."A fully state- and angle-resolved study of the H+HD -> D+H-2 reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics".journal of chemical physics 117.18(2002):8341-8361.