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dc.contributor.authorOrdóñez-Lasso, Andrés Felipe
dc.contributor.authorMartín García, Fernando 
dc.contributor.authorSanz-Vicario, José Luis
dc.contributor.otherUAM. Departamento de Químicaes_ES
dc.date.accessioned2017-10-18T15:22:40Z
dc.date.available2017-10-18T15:22:40Z
dc.date.issued2017-01-20
dc.identifier.citationPhysical Review A 95.1 (2017): 012504en_US
dc.identifier.issn1050-2947 (print)es_ES
dc.identifier.issn1094-1622 (online)es_ES
dc.identifier.urihttp://hdl.handle.net/10486/679877
dc.description.abstractWe study the effect that a statically screened Coulomb potential represented by a Debye-Hückel-Yukawa potential has in the electronic structure of the simplest molecule H2+ within the Born-Oppenheimer approximation. The method of solution is based on a two-center partial-wave expansion expressed in confocal elliptic coordinates using B-spline polynomials. General algorithms for the computation of energies, wave functions, and dipole and nonadiabatic radial matrix elements are given in detail. As it occurs in atoms, screening in simple molecules shifts the energies of bound states upwards so that, as screening increases, every bound state eventually crosses the upper ionization threshold at a critical screening value. The loss of long-range Coulomb interactions has its effect in the structure of wave functions, and consequently in the dipole and nonadiabatic matrix elements at intermediate and long internuclear distances, which determine the dynamics in external electromagnetic fields and collisional processes. Other issues related to a practical solution of the arbitrary sign problem, as well as the assignment of angular and radial nodes to the variational eigenfunctions, and the appearance of molecular shape resonances and Borromean states in H2+ as screening increases, are also addressed in this worken_US
dc.description.sponsorshipWork supported by the Advanced Grant of the European Research Council XCHEM 290853, the European COST Action XLIC CM1204, and the MINECO Project No. FIS2013-42002-R. A.F.O.-L. acknowledges financial support from EACEA through an Erasmus Mundus scholarship. J.L.S.-V. acknowledges financial support from Vicerrectoria de investigacion at Universidad de Antioquia (Contract No. E01538 and Estrategia de Sostenibilidad 2016-2017) and from Departamento Administrativo de Ciencia, Tecnologia e Innovacion (COLCIENCIAS, Colombia) under Contract No.111565842968en_US
dc.format.extent15 pág.es_ES
dc.format.mimetypeapplication/pdfen
dc.language.isoengen
dc.publisherAmerican Physical Societyen_US
dc.relation.ispartofPhysical Review Aen_US
dc.rights© 2017 American Physical Societyen_US
dc.subject.otherEigenvalues and eigenfunctionsen_US
dc.subject.otherExternal electromagnetic fielden_US
dc.subject.otherHydrogen molecular ionen_US
dc.subject.otherPartial wave expansionen_US
dc.titleScreening effects on the electronic structure of the hydrogen molecular ionen_US
dc.typearticleen
dc.subject.ecienciaQuímicaes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1103/PhysRevA.95.012504es_ES
dc.identifier.doi10.1103/PhysRevA.95.012504es_ES
dc.identifier.publicationfirstpage1es_ES
dc.identifier.publicationissue1es_ES
dc.identifier.publicationlastpage15es_ES
dc.identifier.publicationvolume95es_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/FP7/290853es_ES
dc.relation.projectIDGobierno de España. FIS2013-42002-Res_ES
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/FP7/321971es_ES
dc.type.versioninfo:eu-repo/semantics/publishedVersionen
dc.rights.accessRightsopenAccessen
dc.facultadUAMFacultad de Ciencias
dc.institutoUAMCentro de Investigación en Física de la Materia Condensada (IFIMAC)


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