Investigation of coriolis coupling effect on the ND plus D reaction

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dc.contributor.authorHekim, Seda
dc.contributor.authorAkpinar, Sinan
dc.date.accessioned2026-08-12T17:33:41Z
dc.date.issued2018
dc.departmentFırat Üniversitesi
dc.description.abstractWe present time dependent quantum wave packet calculations for the ND (a(1)Delta)+ D (S-2) reaction on the modified NH2(A) over tilde (2) A(1) potential energy surface using the real wave packet and flux analysis methods. Initialstate-resolved reaction probabilities, cross sections and rate constants were obtained taking into account the Coriolis Coupling (CC). The significance of including the CC quantum scattering calculations has been revealed by the comparison between the CC and the Centrifugal Sudden (CS) approximation calculation. The calculated thermal reaction rate constant is in a good agreement with the available experimental data and semiclassical results. (C) 2018 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 paper 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.2018.05.050
dc.identifier.endpage92
dc.identifier.issn0009-2614
dc.identifier.issn1873-4448
dc.identifier.orcid0000-0003-1932-6978
dc.identifier.scopus2-s2.0-85048510089
dc.identifier.scopusqualityQ1
dc.identifier.startpage87
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2018.05.050
dc.identifier.urihttps://hdl.handle.net/11508/57118
dc.identifier.volume706
dc.identifier.wosWOS:000440458100014
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
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.subjectPotential-Energy Surface
dc.subjectQuantum Wave-Packet
dc.subjectRenner-Teller
dc.subjectN(D-2)+H-2 Reaction
dc.subjectDynamics
dc.subjectAccurate
dc.subjectState
dc.subjectNh2
dc.titleInvestigation of coriolis coupling effect on the ND plus D reaction
dc.typeArticle

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