Nonreactive scattering of the O+ + H2: A time dependent wave packet approach

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dc.contributor.authorKlos, Jacek
dc.contributor.authorBulut, Niyazi
dc.contributor.authorAkpinar, Sinan
dc.date.accessioned2026-08-12T17:31:33Z
dc.date.issued2012
dc.departmentFırat Üniversitesi
dc.description.abstractTime dependent wave packet calculations have been performed for the O+ + H-2 nonreactive scattering on the recent potential energy surface of Martinez et al. [J. Chem. Phys., 120, 4705, 2004]. Exact total reflection probabilities at the total angular momentum J = 0 and approximate ones for J > 0 have been calculated by using Centrifugal Sudden approximation. Integral cross sections over collision energy range of 0.08-0.7 eV were obtained. Time independent quantum calculations have also been performed for a comparison. Initial state-selected rate constants have been obtained by means of Capture model based on a simple and Uniform J-shifting techniques and they display an Arrhenius behavior. (c) 2012 Elsevier B.V. All rights reserved.
dc.description.sponsorshipFirat University Scientific Research Projects Unit (FUBAP) [FUBAP-1775]; Turkish Scientific and Technological Research Council of TURKEY (TUBITAK) [109T447]; Chemical, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy [DESC0002323]
dc.description.sponsorshipWewould like to thank M. Gonzalez for his providing of potential energy function. Partial financial support from the Firat University Scientific Research Projects Unit (FUBAP) (Project No: FUBAP-1775) is gratefully acknowledged. The numerical calculationsreported in this Letter were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid) and this work was supported by the Turkish Scientific and Technological Research Council of TURKEY (TUBITAK) (Project No. 109T447). J.K. acknowledges support by the Chemical, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy, under Grant No. DESC0002323 to Millard H. Alexander.
dc.identifier.doi10.1016/j.cplett.2012.02.059
dc.identifier.endpage26
dc.identifier.issn0009-2614
dc.identifier.orcid0000-0003-2863-7700
dc.identifier.orcid0000-0002-7407-303X
dc.identifier.scopus2-s2.0-84859156858
dc.identifier.scopusqualityQ1
dc.identifier.startpage22
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2012.02.059
dc.identifier.urihttps://hdl.handle.net/11508/56306
dc.identifier.volume532
dc.identifier.wosWOS:000302141500005
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofChemical Physics Letters
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260511
dc.subjectIon-Molecule Reaction
dc.subjectQuantum Reactive Scattering
dc.subjectPotential-Energy Surface
dc.subjectIsotopic Variants D2
dc.subjectTrajectory Calculations
dc.subjectDynamics
dc.subjectHd
dc.subjectRange
dc.titleNonreactive scattering of the O+ + H2: A time dependent wave packet approach
dc.typeArticle

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