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dc.contributor.authorGarcía, E.es_ES
dc.contributor.authorLaganà, A.es_ES
dc.contributor.authorPirani, Fernandoes_ES
dc.contributor.authorBartolomei, Massimilianoes_ES
dc.contributor.authorCacciatore, M.es_ES
dc.contributor.authorKurnosov, A.es_ES
dc.date.accessioned2017-01-31T08:03:31Z-
dc.date.available2017-01-31T08:03:31Z-
dc.date.issued2016-03-16-
dc.identifier.citationJournal of Physical Chemistry A, 120 (27): 5208–5219 (2016)es_ES
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10261/143189-
dc.description12 págs.; 8 figs.; 1 app. This article is part of the Piergiorgio Casavecchia and Antonio Lagana Festschrift special issue.es_ES
dc.description.abstractPrompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translation energy transfer in O2 + N2 nonreactive collisions, extended semiclassical calculations of the related cross sections were performed to rationalize the role played by attractive and repulsive components of the interaction on two different potential energy surfaces. By exploiting the distributed concurrent scheme of the Grid Empowered Molecular Simulator we extended the computational work to quasiclassical techniques, investigated in this way more in detail the underlying microscopic mechanisms, singled out the interaction components facilitating the energy transfer, improved the formulation of the potential, and performed additional calculations that confirmed the effectiveness of the improvement introduced.es_ES
dc.description.sponsorshipThe authors acknowledge financial support from the Phys4entry FP7/2007-2013 project (Contract No. 242311), ARPA Umbria, INSTM, the EGI-Inspire project (Contract No. 261323), MIUR PRIN 2008 (2008KJX4SN 003) and 2010/2011 (2010ERFKXL_002), the ESA-ESTEC Contract No. 21790/ 08/NL/HE and the Spanish CTQ2012-37404 and FIS2013- 48275-C2-1-P projects. Computations have been supported by the use of Grid resources and services provided by the European Grid Infrastructure (EGI) and the Italian Grid Infrastructure (IGI) through the COMPCHEM Virtual Organization. Thanks are also due to the COST CMST European Cooperative Project CHEMGRID (Action D37) EGI Inspire.es_ES
dc.language.isoenges_ES
dc.publisherAmerican Chemical Societyes_ES
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/242311es_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48275-C2-1-Pes_ES
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/261323-
dc.relation.isversionofPostprintes_ES
dc.rightsopenAccessen_EN
dc.titleEnhanced flexibility of the O2 + N2 interaction and Its effect on collisional vibrational energy exchangees_ES
dc.typeartículoes_ES
dc.identifier.doi10.1021/acs.jpca.6b00962-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1021/acs.jpca.6b00962es_ES
dc.identifier.e-issn1520-5215-
dc.embargo.terms2017-03-16es_ES
dc.contributor.funderEuropean Cooperation in Science and Technologyes_ES
dc.contributor.funderEuropean Commissiones_ES
dc.contributor.funderMinistero dell'Istruzione, dell'Università e della Ricercaes_ES
dc.contributor.funderEuropean Space Agencyes_ES
dc.contributor.funderMinisterio de Economía y Competitividad (España)es_ES
dc.contributor.funderEuropean Grid Infrastructurees_ES
dc.relation.csices_ES
oprm.item.hasRevisionno ko 0 false*
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000921es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003407es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000844es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100003329es_ES
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
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