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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
KeywordQuasi-classical Trajectory Calculation Integral Cross Section Alignment Trv Enhancement
Source PublicationCHINESE PHYSICS B
2013-10-01
DOI10.1088/1674-1056/22/10/103101
Volume22Issue:10
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Multidisciplinary
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-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
AbstractQuasi-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.
Language英语
WOS IDWOS:000326616700025
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137663
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
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).
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