DICP OpenIR
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
关键词Collision Time Total Distance Reactive Probability Distribution Direct And inDirect Reaction
刊名CANADIAN JOURNAL OF CHEMISTRY
2015-06-01
DOI10.1139/cjc-2014-0527
93期:6页:607-614
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]PRODUCT ROTATIONAL POLARIZATION ; POTENTIAL-ENERGY SURFACE ; PLANE-WAVE PACKET ; INITIATED BIMOLECULAR REACTIONS ; QUANTUM SCATTERING ; CROSS-SECTIONS ; REACTION DYNAMICS ; DIATOM REACTIONS ; MECHANISM ; O(D-1)+HF
英文摘要The 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.
语种英语
WOS记录号WOS:000355253700005
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146275
专题中国科学院大连化学物理研究所
作者单位1.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
推荐引用方式
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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[He, Xiaohu]的文章
[Chao (Wu), Victor Wei-Keh]的文章
[Han, Keli]的文章
百度学术
百度学术中相似的文章
[He, Xiaohu]的文章
[Chao (Wu), Victor Wei-Keh]的文章
[Han, Keli]的文章
必应学术
必应学术中相似的文章
[He, Xiaohu]的文章
[Chao (Wu), Victor Wei-Keh]的文章
[Han, Keli]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。