Close-coupling time-dependent quantum dynamics study of the H+HCl reaction

	Close-coupling time-dependent quantum dynamics study of the H+HCl reaction
	Yao, L ; Han, KL ; Song, HS ; Zhang, DH
刊名	journal of physical chemistry a
	2003-04-24
卷号	107 期号:16 页码:2781-2786
产权排序	1;1
英文摘要	the paper presents a theoretical study of the dynamics of the h + hcl system on the potential energy surface (pes) of bian and werner (bian, w.; werner, h. -j., j. chem. phys. 2000, 112, 220). a time-dependent wave packet approach was employed to calculate state-to-state reaction probabilities for the exchanged and abstraction channels. the most recent pes for the system has been used in the calculations. reaction probabilities have also been calculated for several values of the total angular momentum j > 0. those have then been used to estimate cross sections and rate constants for both channels. the calculated cross sections can be compared with the results of previous quasiclassical trajectory calculations and reaction dynamics experimental on the abstraction channel. in addition, the calculated rate constants are in the reasonably good agreement with experimental measurement.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	potential-energy surfaces ; wave-packet approach ; ev collision energy ; to-state dynamics ; reaction probabilities ; cross-sections ; rate constants ; mechanical calculation ; inelastic-collisions ; h+o-2 reaction
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000182349900002
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/82419]
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.Dalian Univ Technol, Dept Phys, Dalian 116023, Peoples R China 4.Natl Univ Singapore, Dept Computat Sci, Singapore 117548, Singapore
推荐引用方式 GB/T 7714	Yao, L,Han, KL,Song, HS,et al. Close-coupling time-dependent quantum dynamics study of the H+HCl reaction[J]. journal of physical chemistry a,2003,107(16):2781-2786.
APA	Yao, L,Han, KL,Song, HS,&Zhang, DH.(2003).Close-coupling time-dependent quantum dynamics study of the H+HCl reaction.journal of physical chemistry a,107(16),2781-2786.
MLA	Yao, L,et al."Close-coupling time-dependent quantum dynamics study of the H+HCl reaction".journal of physical chemistry a 107.16(2003):2781-2786.