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Collision time of a triatomic chemical reaction A plus BC
He, Xiaohu1,2,3; Chao (Wu), Victor Wei-Keh4; Han, Keli1; Hao, Ce5; Zhang, Yan1
KeywordCollision Time Total Distance Reactive Probability Distribution Direct And inDirect Reaction
Source PublicationCANADIAN JOURNAL OF CHEMISTRY
2015-06-01
DOI10.1139/cjc-2014-0527
Volume93Issue:6Pages:607-614
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPRODUCT ROTATIONAL POLARIZATION ; POTENTIAL-ENERGY SURFACE ; PLANE-WAVE PACKET ; INITIATED BIMOLECULAR REACTIONS ; QUANTUM SCATTERING ; CROSS-SECTIONS ; REACTION DYNAMICS ; DIATOM REACTIONS ; MECHANISM ; O(D-1)+HF
AbstractThe collision time is an important quantity of an elementary chemical reaction and describes the speed of the collision process in a collision reaction. In this study, we present a generalized method to calculate the collision time of a triatomic reaction in which the collision time is defined by the sum of the incoming time, the intermediate complex time, and the outgoing time. Two variables including the total distance R-total and R-avg, the average value of R-total over time, are used to compute the three components of the collision time. We compute three triatomic reactions including Ca + HCl -> CaCl + H, O + HCl -> OH + Cl/OCl + H, and O + HF -> OH + F at different collision energies and initial diatomic vibrational levels using the quasi-classical trajectory method to confirm that the method could be reliable and reasonable. The time evolutions of R-total could efficiently classify the direct and indirect reactive mechanisms and reveal a distinct discrepancy of the two mechanisms. As the collision energy and initial diatomic vibrational level increase, the percentage of direct reaction trajectories increases. At the same time, the average and maximal values of collision time decrease. Comparing the maximal collision time and the reactive probability distributions of the products, it could be found that most reactive trajectories' collision time is less than 2 ps. Moreover, the present calculations indicate that the method could be applicable to estimate the lifetime of the intermediate complex for the reaction systems with deep potential wells and the collision time of the reactions with a direct abstraction mechanism.
Language英语
WOS IDWOS:000355253700005
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146275
Collection中国科学院大连化学物理研究所
Affiliation1.Dalian Inst Chem Phys, Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China
3.Univ Chinese Acad Sci, Beijing, Peoples R China
4.Natl Kaohsiung Univ Appl Sci, Dept Chem & Mat Engn, Kaohsiung 807, Taiwan
5.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
He, Xiaohu,Chao ,Han, Keli,et al. Collision time of a triatomic chemical reaction A plus BC[J]. CANADIAN JOURNAL OF CHEMISTRY,2015,93(6):607-614.
APA He, Xiaohu,Chao ,Han, Keli,Hao, Ce,&Zhang, Yan.(2015).Collision time of a triatomic chemical reaction A plus BC.CANADIAN JOURNAL OF CHEMISTRY,93(6),607-614.
MLA He, Xiaohu,et al."Collision time of a triatomic chemical reaction A plus BC".CANADIAN JOURNAL OF CHEMISTRY 93.6(2015):607-614.
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