Quantum dynamics of the H plus ND reaction

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dc.contributor.authorSurucu, Seda
dc.contributor.authorAkpinar, Sinan
dc.date.accessioned2026-08-12T17:31:32Z
dc.date.issued2012
dc.departmentFırat Üniversitesi
dc.description.abstractQuantum scattering dynamics calculation is used to study initial-state-resolved reaction probabilities, integral cross section, initial state selected reaction rate constants and thermal rate constant for both channels of the reaction ND(a(1)Delta) + H(S-2) -> products on the modified NH2 (A) over tilde (2)A(1) potential energy surface (PES) using centrifugal sudden (CS) approximation. This surface is barrierless and therefore, for depletion channel, probabilities have small centrifugal thresholds and present sharp and large resonances, associated with long-lived collision complexes. Integral cross sections for both reactions depend strongly on initial rotational states. In particular, thermal reaction rate constant for depletion channel is in good agreement with experimental and semiclassical results. (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]
dc.description.sponsorshipAuthors are indebted to Dr. Paolo Defazio for many stimulating discussions on quantum wave packet theory. Partial financial support from the Firat University Scientific Research Projects Unit (FUBAP) (Project No. FUBAP-1775) is gratefully acknowledged. Therefore, the numerical calculations reported in this Letter were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure) and this work was supported by the Turkish Scientific and Technological Research Council of TURKEY (TUBITAK) (Project No. 109T447). Authors wish to thank TUBITAK and FUBAP.
dc.identifier.doi10.1016/j.cplett.2012.02.003
dc.identifier.endpage40
dc.identifier.issn0009-2614
dc.identifier.issn1873-4448
dc.identifier.scopus2-s2.0-84858751285
dc.identifier.scopusqualityQ1
dc.identifier.startpage34
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2012.02.003
dc.identifier.urihttps://hdl.handle.net/11508/56303
dc.identifier.volume531
dc.identifier.wosWOS:000301931800007
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.subjectReaction Probabilities
dc.subjectWave-Packets
dc.subjectScattering
dc.titleQuantum dynamics of the H plus ND reaction
dc.typeArticle

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