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题名: Time-dependent quantum wave packet study of the C+CH reaction
作者: Tang, BY;  Chen, MD;  Han, KL;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2001-07-08
卷: 115, 期:2, 页:731-738
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
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
语种: 英语
WOS记录号: WOS:000169660700017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139026
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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