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Quantum scattering calculation of the O(D-1) plus HBr reaction
Tang, BY; Tang, QK; Chen, MD; Han, KL; Zhang, JZH
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2004-05-08
DOI10.1063/1.1689956
Volume120Issue:18Pages:8537-8543
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordABSORPTION CROSS-SECTIONS ; DEPENDENT WAVE-PACKET ; AB-INITIO ; POTENTIAL-ENERGY ; MECHANICAL CALCULATION ; BROMINE CHEMISTRY ; RATE CONSTANTS ; NU(1) BAND ; HOBR ; SPECTRUM
AbstractThree-dimensional time-dependent quantum wave packet calculation for the O(D-1) + HBr reaction has been carried out using an accurate ab initio global potential energy surface [K. A. Peterson, J. Chem. Phys. 113, 4598 (2000)]. The calculations show that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The energy dependence of the reaction cross section is computed, which manifests still resonance structures, and is a decreasing function of the translational energy. The thermal rate constants are also computed, which are nearly independent on the temperature. The calculation results are discussed and compared to similar reaction with deep well. (C) 2004 American Institute of Physics.
Language英语
WOS IDWOS:000221298500025
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139357
Collection中国科学院大连化学物理研究所
Affiliation1.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.NYU, Dept Chem, New York, NY 10003 USA
Recommended Citation
GB/T 7714
Tang, BY,Tang, QK,Chen, MD,et al. Quantum scattering calculation of the O(D-1) plus HBr reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2004,120(18):8537-8543.
APA Tang, BY,Tang, QK,Chen, MD,Han, KL,&Zhang, JZH.(2004).Quantum scattering calculation of the O(D-1) plus HBr reaction.JOURNAL OF CHEMICAL PHYSICS,120(18),8537-8543.
MLA Tang, BY,et al."Quantum scattering calculation of the O(D-1) plus HBr reaction".JOURNAL OF CHEMICAL PHYSICS 120.18(2004):8537-8543.
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