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Autordc.contributor.authorMera, Raúl 
Autordc.contributor.authorMendizábal Emaldía, Fernando 
Fecha ingresodc.date.accessioned2018-12-20T14:12:21Z
Fecha disponibledc.date.available2018-12-20T14:12:21Z
Fecha de publicacióndc.date.issued2009
Cita de ítemdc.identifier.citationChemical Physics Letters, Volumen 479, Issue 1-3, 2018, Pages 156-159
Identificadordc.identifier.issn00092614
Identificadordc.identifier.other10.1016/j.cplett.2009.07.099
Identificadordc.identifier.urihttps://repositorio.uchile.cl/handle/2250/154739
Resumendc.description.abstractWe studied the attraction between Au and Tl in the [AuCl(PH3)2]Tl+ complex using ab initio methodology. This is a hypothetical compound. We found that the changes around the Au-Tl equilibrium distance and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using HF, MP2, MP4 and CCSD(T) levels. The obtained interaction energy differences in the equilibrium distance (Au-Tl) ranged from 37 to 98 kJ/mol. At long distances, the behaviour of the [AuCl(PH3)2]-Tl+ interaction may be mainly related to charge-induced dipole and dispersion terms. The charge-induced dipole term was found to be principally contributing to the stability. The dispersion interaction was smaller, but not negligible. © 2009 Elsevier B.V. All rights reserved.
Idiomadc.language.isoen
Tipo de licenciadc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link a Licenciadc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Fuentedc.sourceChemical Physics Letters
Palabras clavesdc.subjectPhysics and Astronomy (all)
Palabras clavesdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleTheoretical study of the d10-s2 interaction between Au(I) and Tl(I) in the [AuCl(PH3)2]Tl+ hypothetical complex
Tipo de documentodc.typeArtículo de revista
Catalogadoruchile.catalogadorSCOPUS
Indizaciónuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


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