Time-dependent quantum wave packet study of the C+CH reaction

	Time-dependent quantum wave packet study of the C+CH reaction
	Tang, BY ; Chen, MD ; Han, KL ; Zhang, JZH
刊名	journal of chemical physics
	2001-07-08
卷号	115 期号:2 页码:731-738
英文摘要	the quantum dynamics of the c+ch reaction has been studied by means of time-dependent quantum wave packet calculation on 1a' potential energy surface. initial state- specific total reaction probabilities and integral cross section are calculated, and the rate constants obtained are in reasonably good agreement with experimental measurement. although a deep well is present in the potential surface, no long-lived resonances are found from the dynamics calculation and the reaction proceeds by a direct mechanism, similar to that of o(d-1)+h-2 reaction. stereodynamics study of the reaction is carried out by transforming the scattering result to stereodynamics (sd) representation at zero total angular momentum. the sd result shows that the c+ch reaction proceeds from almost all attack angles with a preference for attacking at the c side of ch (molecule or radical) by the carbon atom. (c) 2001 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]	laser kinetic spectroscopy ; potential-energy surfaces ; radical v3 band ; rate-constant ; ab-initio ; induced fluorescence ; abinitio calculation ; resonance spectrum ; vibronic structure ; electronic states
收录类别	SCI
语种	英语
WOS记录号	WOS:000169660700017
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139026]
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.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China 4.NYU, Dept Chem, New York, NY 10003 USA
推荐引用方式 GB/T 7714	Tang, BY,Chen, MD,Han, KL,et al. Time-dependent quantum wave packet study of the C+CH reaction[J]. journal of chemical physics,2001,115(2):731-738.
APA	Tang, BY,Chen, MD,Han, KL,&Zhang, JZH.(2001).Time-dependent quantum wave packet study of the C+CH reaction.journal of chemical physics,115(2),731-738.
MLA	Tang, BY,et al."Time-dependent quantum wave packet study of the C+CH reaction".journal of chemical physics 115.2(2001):731-738.