dc.contributor.author | Alonso, J. L. | |
dc.contributor.author | Castro, A. | |
dc.contributor.author | Echenique, P. | |
dc.contributor.author | Polo, V. | |
dc.contributor.author | Rubio Secades, Angel | |
dc.contributor.author | Zueco, D. | |
dc.date.accessioned | 2011-05-30T10:20:42Z | |
dc.date.available | 2011-05-30T10:20:42Z | |
dc.date.issued | 2010-08-31 | |
dc.identifier.citation | New Journal of Physics 12 : (2010) // Article Nº 083064 | es |
dc.identifier.issn | 1367-2630 | |
dc.identifier.uri | http://hdl.handle.net/10810/2669 | |
dc.description.abstract | We prove that for a combined system of classical and quantum particles, it is possible to describe a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the quantum subsystem. In addition, these molecular dynamics (MD) do not need to assume that the electrons immediately follow the nuclear motion (in contrast to any adiabatic approach) and do not present problems in the presence of crossing points between different potential energy surfaces (conical intersections or spin-crossings). A practical application of this MD to the study of the effect of temperature on molecular systems presenting (nearly) degenerate states-such as the avoided crossing in the ring-closure process of ozone-is presented. | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación (FIS2007-65702-C02-01, FIS2009-13364-C02-01, FIS2008-01240 and ACI-Promociona ACI2009-1036) ; 'Grupos de Excelencia del Gobierno de Aragon' (E24/3); 'Grupos Consolidados UPV/EHU del Gobierno Vasco' (IT-319-07); CSIC (200980I064); Unión Europea e-I3; ETSF project (211956). | es |
dc.language.iso | eng | es |
dc.publisher | IOP Publishing | es |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/211956 | es |
dc.relation | info:eu-repo/grantAgreement/MICINN/FIS2007-65702-C02-01 | |
dc.relation | info:eu-repo/grantAgreement/MICINN/FIS2009-13364-C02-01 | |
dc.relation | info:eu-repo/grantAgreement/MICINN/FIS2008-01240 | |
dc.relation | info:eu-repo/grantAgreement/MICINN/ACI2009-1036 | |
dc.rights | info:eu-repo/semantics/openAccess | es |
dc.subject | quantum classical dynamics | es |
dc.subject | proton transfer | es |
dc.subject | ensemble | es |
dc.subject | hydrogen | es |
dc.subject | systems | es |
dc.title | Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution | es |
dc.type | info:eu-repo/semantics/article | es |
dc.rights.holder | (c)IOP Publishing, 2010 | es |
dc.identifier.doi | 10.1088/1367-2630/12/8/083064 | |
dc.departamentoes | Física de materiales | es_ES |
dc.departamentoeu | Materialen fisika | es_ES |
dc.subject.categoria | PHYSICS AND ASTRONOMY | |