Classical trajectory study of the formation of XeH+ and XeCl+ in the Xe++HCl collision

Title
Classical trajectory study of the formation of XeH+ and XeCl+ in the Xe++HCl collision
Authors
Kim, Y.H.
Keywords
POTENTIAL-ENERGY SURFACE, GAS-PHASE COMPLEXES, TRANSITION-PROBABILITIES
Issue Date
2007-08
Publisher
AMER INST PHYSICS
Abstract
The collision-induced reaction of Xe+ with HCl has been studied by use of classical dynamics procedures at collision energies 2-20 eV using empirical potential parameters. The principal reaction pathway on the potential energy surface is the formation of XeH+ with the maximum reaction cross section, 1.2 A(2), occurring at E=9 eV. At lower energies, the cross section for the charge transfer process Xe++HCl -> Xe+HCl+ is comparable to that for XeH+ formation, but at higher energies, it is larger by a factor of 2. The cross section of the XeCl+ formation is an order of magnitude smaller than that of XeH+. For both XeH+ and XeCl+ formations, the reaction threshold is approximate to 2 eV. The XeH+ formation takes place immediately following the turning point in a direct-mode mechanism, whereas an indirect-mode mechanism operates in the formation of XeCl+. Both XeH+ and XeCl+ formations come mainly from the perpendicular configuration, Xe+center dot center dot center dot(H)(Cl) at the turning point. Product vibrational excitation is found to be strong in both XeH+ and XeCl+.
URI
http://dspace.inha.ac.kr/handle/10505/1693
ISSN
0021-9606
Appears in Collections:
College of Natural Science(자연과학대학) > Chemistry (화학) > Journal Papers, Reports(화학 논문, 보고서)
Files in This Item:
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