Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model

	Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model
	Zhang, X ; Yang, GH ; Han, KL ; Wang, ML ; Zhang, JZH
刊名	journal of chemical physics
	2003-05-22
卷号	118 期号:20 页码:9266-9271
产权排序	1;1
英文摘要	the semirigid vibrating rotor target model is applied to study the isotope effect in reaction h + ch4-->h-2 + ch3 using time-dependent wave-packet method. the reaction probabilities for producing h-2 and hd product channels are calculated. the energy dependence of the reaction probabilities shows oscillating structures for both reaction channels. at low temperature or collision energies, the h atom abstraction is favored due to tunnelling effect. in partially deuterated chxdy (x + y = 4), the breaking of the c-h bond is favored over that of the c-d bond in the entire energy range studied. in h + chd3 reaction at high energies, the hd product dominates simply due to statistical factor. (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]	rotor target model ; ch4+h->ch3+h-2 reaction-rate ; reduced dimensionality ; h+ch4->h-2+ch3 reaction ; reaction probabilities ; rate-constant ; scattering calculations ; reaction h+hod->h-2+od ; h-2+oh reaction ; state
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000182794300025
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/83109]
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, X,Yang, GH,Han, KL,et al. Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model[J]. journal of chemical physics,2003,118(20):9266-9271.
APA	Zhang, X,Yang, GH,Han, KL,Wang, ML,&Zhang, JZH.(2003).Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model.journal of chemical physics,118(20),9266-9271.
MLA	Zhang, X,et al."Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model".journal of chemical physics 118.20(2003):9266-9271.