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

	Time-dependent quantum wave packet study of F+HCl and F+DCl reactions
	Sun, Zhi-Gang ; Lee, Soo Y.; Zhang, Dong-Hui
刊名	chinese journal of chemical physics
	2007-08-27
卷号	20 期号:4 页码:365-371
关键词	time-dependent wave packet reactive scattering F plus HCl
通讯作者	张东辉
产权排序	1;1
英文摘要	the f+hcl and f+dcl reactions are studied by the time-dependent quantum wave packet method, using the most recent potential energy surface reported by deskevich et al.. total reaction probabilities for a number of initial ro-vibrational states of hcl and dcl diatomic moiety are presented in the case of total angular momentum j=0. it is found that for both reactions the initial rotational excitation of the diatomic moiety enhances greatly the reaction probabilities but this effect is more significant for f+hcl system. this is mainly due to larger rotational constant of the hcl reagent. the initial vibrational excitation of the diatomic moiety has little effect on the reactivity for both systems except shifting down the collision energy threshold. the results indicate that the reaction coordinates for these two systems are effectively along rotational freedom degree. more quantum phenomena, such as tunneling and resonance, are observed in f+hcl reaction than f+dcl reaction, and for the initial states studied, the reactivity of the later is lower. different skewing angles of these two systems account for these isotopic differences.
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 ; o(p-3) plus hcl ; deuterium-isotope variants ; heavy chemical-reactions ; separatrix crossings ; reaction probability ; reaction dynamics ; rate constants ; resonances ; scattering
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000249465100006
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/98807]
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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637616, Singapore
推荐引用方式 GB/T 7714	Sun, Zhi-Gang,Lee, Soo Y.,Zhang, Dong-Hui. Time-dependent quantum wave packet study of F+HCl and F+DCl reactions[J]. chinese journal of chemical physics,2007,20(4):365-371.
APA	Sun, Zhi-Gang,Lee, Soo Y.,&Zhang, Dong-Hui.(2007).Time-dependent quantum wave packet study of F+HCl and F+DCl reactions.chinese journal of chemical physics,20(4),365-371.
MLA	Sun, Zhi-Gang,et al."Time-dependent quantum wave packet study of F+HCl and F+DCl reactions".chinese journal of chemical physics 20.4(2007):365-371.