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Authordc.contributor.authorContreras Ramos, Renato 
Admission datedc.date.accessioned2018-12-20T14:17:23Z
Available datedc.date.available2018-12-20T14:17:23Z
Publication datedc.date.issued1994
Cita de ítemdc.identifier.citationJournal of Molecular Structure: THEOCHEM, Volumen 310,
Identifierdc.identifier.issn01661280
Identifierdc.identifier.other10.1016/S0166-1280(09)80108-5
Identifierdc.identifier.urihttps://repositorio.uchile.cl/handle/2250/155488
Abstractdc.description.abstractA Kohn-Sham (KS) like formalism for the calculation of solvation energies of singly charged ions is presented. The approximate theory is based on a simple model that represents embedding an atomic ion into a polarizable liquid, through successive isoelectronic processes at its nucleus. In this way, the controversial procedure of selecting appropriate ionic radii, as involved in the computation of solvation energies via the Born formula, is avoided and replaced by energy changes involving a varying nuclear charge. The effective KS potential is derived within the framework of a linear response model. It is written in terms of the electrostatic potential at the nucleus of an auxiliary transition state pseudo-atom, and the electron density induced by the electrostatic external perturbation. As an illustration, the formalism was implemented within the Hartree—Fock—Slater Xa approximation. This is discussed in detail. © 1994, Elsevier Science B.V. All Rights Reserved. All rights reserved.
Lenguagedc.language.isoen
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourceJournal of Molecular Structure: THEOCHEM
Keywordsdc.subjectBiochemistry
Keywordsdc.subjectCondensed Matter Physics
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleIon solvation from isoelectronic processes at the nucleus
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorSCOPUS
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile