Theoretical study of the X+YCl (X, Y=H, D) reactions

	Theoretical study of the X+YCl (X, Y=H, D) reactions
	Yao, L ; Han, KL ; Song, HS ; Zhang, DH
刊名	journal of the chinese chemical society
	2003-06-01
卷号	50 期号:3b 页码:565-574
关键词	ab initio H/D plus DCl/HCl collision energy integral cross section rate constant
英文摘要	time-dependent wave packet calculations for the reaction h+hcl and its isotopic reactions are carried out on the potential energy surface (pes) of bian and werner (bw2) [bain, w.; werner, h.-j. j chem. phys. 2000, 112, 220]. reaction probabilities for the exchanged and abstraction channels are calculated from various initial rotational states of the reagent. those have then been used to estimate reaction cross sections and rate constants which also are calculated and explained by the zero-point energy and the tunneling effect. the results of this work were compared with that of previous quasiclassical trajectory calculations and reaction dynamics experiments on the abstraction channel. in addition, the calculated rate constants are in reasonably good agreement with experimental measurements for both channels.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	time-dependent quantum ; potential-energy surfaces ; thermal rate coefficient ; wave-packet ; reaction probabilities ; dimensional quantum ; cross-sections ; rate constants ; dynamics ; system
收录类别	SCI
语种	英语
WOS记录号	WOS:000185045500009
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138345]
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. Theoretical study of the X+YCl (X, Y=H, D) reactions[J]. journal of the chinese chemical society,2003,50(3b):565-574.
APA	Yao, L,Han, KL,Song, HS,&Zhang, DH.(2003).Theoretical study of the X+YCl (X, Y=H, D) reactions.journal of the chinese chemical society,50(3b),565-574.
MLA	Yao, L,et al."Theoretical study of the X+YCl (X, Y=H, D) reactions".journal of the chinese chemical society 50.3b(2003):565-574.