DICP OpenIR
Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol
Chao (Wu), Victor Wei-Keh1,2,3
关键词Quasi-classical Trajectory Calculation Integral Cross Section Alignment Trv Enhancement
刊名CHINESE PHYSICS B
2013-10-01
DOI10.1088/1674-1056/22/10/103101
22期:10
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Multidisciplinary
研究领域[WOS]Physics
关键词[WOS]POTENTIAL-ENERGY SURFACE ; MONTE CARLO CALCULATIONS ; CLASSICAL TRAJECTORY CALCULATIONS ; DEUTERIUM-ISOTOPE VARIANTS ; QUANTUM WAVE-PACKET ; REACTION DYNAMICS ; STATISTICAL COMPUTATION ; REACTION PROBABILITIES ; PRODUCT ALIGNMENT ; REACTIONS A&BC
英文摘要Quasi-classical trajectory calculations of the title reactions H + ClF (v = 0-5, j = 0,3,6,9) -> HCl + F and H + ClF (v = 0-5, j = 0,3,6,9) -> HF + Cl at E-rel = 0.5 kcal/mol-20 kcal/mol on ground potential energy surface DHTSN of 1 (2)A' [M. P. Deskevich, M. Y. Hayes, K. Takahashi, R. T. Skodje and D. J. Nesbitt, J. Chem. Phys. 124, 224303 (2006)] are performed. Potential energy surfaces derived from DHTSN for the title reactions are obtained, and compared with that of DHTSN for the reaction F + HCl -> HF + Cl. Both potential energy surfaces have an early barrier pattern. Integral cross sections and alignments of product molecules HCl and HF dependent on the internal energy states v and j of reactant molecule ClF are obtained and compared. Translational, vibrational, and rotational energy specific translational enhancements of the reactant molecule ClF of the title reactions are found. Reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained. Reasons of simultaneous translational and vibrational enhancements are clarified.
语种英语
WOS记录号WOS:000326616700025
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137663
专题中国科学院大连化学物理研究所
作者单位1.Natl Kaohsiung Univ Appl Sci, Dept Chem & Mat Engn, Kaohsiung 80782, Taiwan
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Grp 1101, Dalian 116023, Peoples R China
3.Victor Basic Res Lab eV, D-33602 Bielefeld, Germany
推荐引用方式
GB/T 7714
Chao . Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol[J]. CHINESE PHYSICS B,2013,22(10).
APA Chao .(2013).Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol.CHINESE PHYSICS B,22(10).
MLA Chao ."Translational, vibrational, rotational enhancements and alignments of reactions H+ClF (upsilon=0 5, j=0,3,6,9) -> HCl+F and HF+Cl, at E-rel=0.5-20 kcal/mol".CHINESE PHYSICS B 22.10(2013).
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
[Chao (Wu), Victor Wei-Keh]的文章
百度学术
百度学术中相似的文章
[Chao (Wu), Victor Wei-Keh]的文章
必应学术
必应学术中相似的文章
[Chao (Wu), Victor Wei-Keh]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。