Modeling exact exchange potential in spherically confined atoms
dc.contributor.author
dc.date.accessioned
2016-11-18T07:11:52Z
dc.date.available
2016-11-18T07:11:52Z
dc.date.issued
2015-10-15
dc.identifier.issn
0192-8651
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dc.description.abstract
In this work, local exchange potentials corresponding to the Hartree-Fock (HF) electron density have been obtained using the Zhao-Morrison-Parr method for a number of closed-shell confined atoms and ions. The exchange potentials obtained and the resulting density were compared with those given by the Becke-Johnson (BJ) model potential. It is demonstrated that introducing a scaling factor to the BJ potential allows improving the quality of the resulting density. The optimum scaling factor increases with decreasing confinement radius. The performance of Karasiev and Ludeña's SCα-LDA method as well as of the Becke-88 exchange potential for reproducing the HF electron densities in confined atoms has been also examined
dc.description.sponsorship
Contract grant sponsor: Spanish Ministerio de Econom ıa y Competitividad (grant CTQ2014-54306-P) and the Generalitat de Catalunya (grant 2014SGR931)
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
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Reproducció digital del document publicat a: http://dx.doi.org/10.1002/jcc.24040
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© Journal of Computational Chemistry, 2015, vol. 36, núm. 27, p. 2037-2043
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Modeling exact exchange potential in spherically confined atoms
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
023902
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1096-987X