Static dipole polarizabilities through density functional methods

Simple item page
dc.contributor.authorFuentealba, P
dc.contributor.authorSimón-Manso, Y
dc.date.accessioned2025-01-21T01:33:16Z
dc.date.available2025-01-21T01:33:16Z
dc.date.issued1997
dc.description.abstractVarious density functionals have been tested in calculating atomic and molecular dipole polarizabilities. For atoms, it has been found that the results are not competitive with more sophisticated ab initio methods. Exchange and correlation effects have been analyzed separately to show that the main cause of errors lies in the exchange functional models. Strong numerical evidence is given to support the idea that a right asymptotic behavior of the exchange potential is essential to obtain reliable values for the dipole polarizabilities. In this sense, the hybrid method proposed by Becke (J. Chem. Phys. 1993, 98, 5648) and the phenomenological exchange potential proposed by van Leeuwen and Baerends (Phys. Rev. 1994, A49, 2421), performed much better. For molecules, the comparison is more difficult because of the scarcity of reliable experimental values as well as ab initio calculations including correlation effects. The results have however shown that the bonding effects predominate over the asymptotic behavior of the potential.
dc.fuente.origenWOS
dc.identifier.issn1089-5639
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/97397
dc.identifier.wosidWOS:A1997XD26300014
dc.issue.numero23
dc.language.isoen
dc.pagina.final4235
dc.pagina.inicio4231
dc.revistaJournal of physical chemistry a
dc.rightsacceso restringido
dc.titleStatic dipole polarizabilities through density functional methods
dc.typeartículo
dc.volumen101
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
Files
Collections
Artículos de revistas