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Ultrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phase

dc.contributor.authorLópez-Tarifa, P.
dc.contributor.authorHervé Du Penhoat, M. A.
dc.contributor.authorVuilleumier, R.
dc.contributor.authorGaigeot, M. P.
dc.contributor.authorTavernelli, I.
dc.contributor.authorLe Padellec, A.
dc.contributor.authorChampeaux, J. P.
dc.contributor.authorAlcamí Pertejo, Manuel 
dc.contributor.authorMoretto-Capelle, P.
dc.contributor.authorMartín García, Fernando 
dc.contributor.authorPolitis, M. F.
dc.contributor.otherUAM. Departamento de Químicaes_ES
dc.date.accessioned2016-06-03T16:21:08Z
dc.date.available2016-06-03T16:21:08Z
dc.date.issued2011-07-06
dc.identifier.citationPhysical Review Letters 107.2 (2011): 023202en_US
dc.identifier.issn0031-9007 (print)es_ES
dc.identifier.issn1079-7114 (online)es_ES
dc.identifier.urihttp://hdl.handle.net/10486/671246
dc.description.abstractA combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion-ion coincidence measurements. Orbitals of similar energy and/or localized in similar bonds lead to very different fragmentation patterns, thus showing the importance of intramolecular chemical environment. In general, the observed fragments do not correspond to the energetically most favorable dissociation path, which is due to dynamical effects occurring in the first few femtoseconds after electron removalen_US
dc.description.sponsorshipWe thank Mare Nostrum BSC, CCC-UAM, IDRIS, and CINES (Grant No. x2010085014) for computer time. Work supported by the MICINN projects FIS2010-15127, CTQ2010-17006, ACI2008-0777, and CSD 2007-00010, the CAM project S2009/MAT1726, the COST Action CM0702, the Picasso project HF2007-0067, and HPC Europa2. P. L.-T. thanks the University of Evry for its hospitalityen_US
dc.format.extent4 pag.es_ES
dc.format.mimetypeapplication/pdfen
dc.language.isoengen
dc.publisherAmerican Physical Societyen_US
dc.relation.ispartofPhysical Review Lettersen_US
dc.rights© 2011 American Physical Societyen_US
dc.subject.otherBorn-Oppenheimer molecular dynamicsen_US
dc.subject.otherChemical environmenten_US
dc.subject.otherCoincidence measurementen_US
dc.subject.otherDynamical effectsen_US
dc.subject.otherFemtosecondsen_US
dc.subject.otherFragmentation patternsen_US
dc.subject.otherGasphaseen_US
dc.subject.otherNonadiabatic fragmentationen_US
dc.subject.otherOrbitalsen_US
dc.subject.otherTime dependent density functional theoryen_US
dc.subject.otherUltra-fasten_US
dc.titleUltrafast nonadiabatic fragmentation dynamics of doubly charged uracil in a gas phaseen_US
dc.typearticleen
dc.subject.ecienciaQuímicaes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1103/PhysRevLett.107.023202es_ES
dc.identifier.doi10.1103/PhysRevLett.107.023202es_ES
dc.identifier.publicationfirstpage023202es_ES
dc.identifier.publicationissue2es_ES
dc.identifier.publicationlastpage023202es_ES
dc.identifier.publicationvolume107es_ES
dc.relation.projectIDGobierno de España. FIS2010-15127es_ES
dc.relation.projectIDGobierno de España. CTQ2010-17006es_ES
dc.relation.projectIDGobierno de España. ACI2008-0777es_ES
dc.relation.projectIDGobierno de España. CSD2007-00010es_ES
dc.relation.projectIDComunidad de Madrid. S2009/MAT-1726/NANOBIOMAGNETes_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/FP7/268284es_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/FP7/228398es_ES
dc.type.versioninfo:eu-repo/semantics/publishedVersionen
dc.rights.accessRightsopenAccessen
dc.authorUAMAlcami Pertejo, Manuel (259527)
dc.facultadUAMFacultad de Ciencias


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