Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions

	Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions
	Tang, BY ; Yang, BH ; Han, KL ; Zhang, RQ ; Zhang, JZH
刊名	journal of chemical physics
	2000-12-08
卷号	113 期号:22 页码:10105-10113
英文摘要	full three-dimensional time-dependent quantum wave-pack calculations have been carried out for the f+hcl and f+dcl reactions on a many-body expansion of the ground 2a(')hclf potential energy surface. the calculated energy-dependence of reaction probability exhibits oscillating structure in the f+hcl reaction but not in the f+dcl system. the effects of initial state excitation on the total reaction probabilities as a function of collision energy are investigated for reactions from various initial vibrational and rotational states of hcl and dcl. our results show that reagent vibrational and/or rotational excitation can generally lead to an increase in reaction probability at low collision energy and a slight decrease at relatively high collision energy. thermal rate constants for the title reactions are calculated and they are in generally good agreement with experimental measurement. investigation of steric effects for the reactions indicates that the h (or d) side of hcl (or dcl) molecule is only slightly favored for reactive attack and reaction proceeds from almost all attack angles. the present results indicate that the h/d kinetic isotope effect should not be totally neglected. (c) 2000 american institute of physics. [s0021- 9606(00)01746-3].
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 surface ; product state distribution ; rotational alignment ; cross-sections ; oscillating reactivity ; rate constants ; spin-orbit ; scattering ; dynamics ; excitation
收录类别	SCI
语种	英语
WOS记录号	WOS:000165584900028
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138714]
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 460023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 460023, Peoples R China 3.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China 4.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China 5.NYU, Dept Chem, New York, NY 10003 USA
推荐引用方式 GB/T 7714	Tang, BY,Yang, BH,Han, KL,et al. Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions[J]. journal of chemical physics,2000,113(22):10105-10113.
APA	Tang, BY,Yang, BH,Han, KL,Zhang, RQ,&Zhang, JZH.(2000).Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions.journal of chemical physics,113(22),10105-10113.
MLA	Tang, BY,et al."Time-dependent quantum wave packet studies of the F + HCl and F + DCl reactions".journal of chemical physics 113.22(2000):10105-10113.