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题名: Mechanism of the collision energy and reagent vibration's effects on the collision time for the reaction Ca plus HCl
作者: He, Xiaohu1, 2, 3;  Chao (Wu), Victor Wei-Keh4;  Han, Keli1;  Hao, Ce2;  Zhang, Yan1
关键词: Average collision time ;  Ca plus HCl reaction ;  Attack angle ;  Collision time product distribution
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2015-03-15
DOI: 10.1016/j.comptc.2014.12.023
卷: 1056, 页:1-10
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The collision time which describes the speed of the collision process in a reaction is an important concept to an elementary chemical reaction. In this study, the quasiclassical trajectory method is applied to investigate the collision time of the reaction Ca + HCl (v = 0-2, j=0) CaCl + H. In order to provide a clear image of the reaction, the integral cross section we calculated is compared with corresponding quantum result and shows fairly good agreement. The results indicate that the collision energy and the initial vibrational level affect the average collision time remarkably. As the collision energy or the initial vibrational level increases, the average collision time decreases. The difference of average collision time for different initial vibrational level decreases with the increasing of collision energy. The product distributions as functions of scattering angle, attack angle and impact parameter are computed. Observing the functions, it can be found that the features could be caused by a competition among different parts of the product molecules with different collision time. For all the investigated initial vibrational levels, most of the reactive trajectories have the shorter collision times and are focused in several concentrated regions. Two possible mechanisms could be responsible for the HCl (v = 0) reaction in the concentrated regions. One is the sideway scattering and the system would fall into the deep potential well once in the collision process. The other is the weak forward scattering and strong backward scattering. The system would go around the deep potential well in the collision process. It is shown that the character of the weak forward scattering and strong backward scattering for the HCl (v = 1 and 2) reactions in the concentrated regions. However, the reactions outside the concentrated regions have the longer collision times and no particular mechanism. In the collision process, the system could fall into the deep potential well many times. We also explored the dynamics of the reaction at the same total energies but for different initial vibrational levels and found that the role of the insertion well becomes less and less important with the increasing of total energy. (C) 2015 Elsevier B.V. All rights reserved.
关键词[WOS]: TRANSITION-STATE SPECTROSCOPY ;  DER-WAALS COMPLEXES ;  PRODUCT ROTATIONAL POLARIZATION ;  DIATOMICS-IN-MOLECULES ;  HX-STAR ;  EXCITATION ;  SURFACE ;  DYNAMICS ;  HF ;  SYSTEM
语种: 英语
WOS记录号: WOS:000350088500001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146007
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, 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 80782, Taiwan

Recommended Citation:
He, Xiaohu,Chao ,Han, Keli,et al. Mechanism of the collision energy and reagent vibration's effects on the collision time for the reaction Ca plus HCl[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2015,1056:1-10.
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