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dc.contributor.authorGarcía Para, Ernesto ORCID
dc.contributor.authorZanchet, Alexandre
dc.contributor.authorAoiz Moleres, Francisco Javier
dc.date.accessioned2024-05-21T17:23:18Z
dc.date.available2024-05-21T17:23:18Z
dc.date.issued2021-05
dc.identifier.citationChemical Physics Letters 771 : (2021) // Article ID 138493es_ES
dc.identifier.issn0009-2614
dc.identifier.issn1873-4448
dc.identifier.urihttp://hdl.handle.net/10810/68068
dc.description.abstractRate coefficients of the complex-forming C + NHH + CN reaction have been calculated at temperatures ranging from 5 K to 800 K using quasi-classical trajectories on a potential energy surface which accurately describes the attractive long-range interaction, along with results using two capture models. In contrast with the constant value recommended in astrochemical databases, a steep decrease of the rates has been found up to 150 K, and then they tends to be nearly constant. Such behavior is analyzed in terms of the rovibrational state-selected rate coefficients and cross sections singling out the role played by the rotational excitation of the initial diatom. The effect of the electronic degeneracy is also discussed.es_ES
dc.description.sponsorshipWe thank Prof. A.J.C. Varandas for making available to us the DMBE potential energy surface and the Oklahoma University Supercomputing Center for Education & Research (OSCER) and the European Grid Infrastructure (EGI) through COMPCHEM Virtual Organization for providing computing resources and services. The authors also acknowledge the financial support from the MINECO/FEDER of Spain under grants PGC2018-096444-B-I00, PID2019-107115 GB-C21 and FIS2017-83473-C2.es_ES
dc.language.isoenges_ES
dc.publisherElsevieres_ES
dc.relationinfo:eu-repo/grantAgreement/MICIU/PGC2018-096444-B-I00es_ES
dc.relationinfo:eu-repo/grantAgreement/MICINN/PID2019-107115 GB-C21es_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/FIS2017-83473-C2es_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.titleTemperature dependence of the rate coefficient of formation of CN radical from C + NHes_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holder© 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)es_ES
dc.rights.holderAtribución-NoComercial-SinDerivadas 3.0 España*
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S0009261421001767es_ES
dc.identifier.doi10.1016/j.cplett.2021.138493
dc.departamentoesQuímica físicaes_ES
dc.departamentoeuKimika fisikoaes_ES


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© 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license
(http://creativecommons.org/licenses/by-nc-nd/4.0/)
Except where otherwise noted, this item's license is described as © 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)