Molecular electronic excitations and the minimum polarizability principle

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dc.contributor.authorFuentealba, P
dc.contributor.authorSimón-Manso, Y
dc.contributor.authorChattaraj, PK
dc.date.accessioned2025-01-21T01:31:26Z
dc.date.available2025-01-21T01:31:26Z
dc.date.issued2000
dc.description.abstractThe validity of the minimum polarizability principle upon electronic excitation is studied as a companion principle of that obtained by Chattaraj and Poddar in the case of the maximum hardness principle. Twelve diatomic molecules have been selected and, both the hardness and the dipole polarizability for the ground and excited states have been calculated by means of ab initio density functional calculations using Sadlej's basis set. It has been found that a molecule is less polarizable in its ground state than in an electronically excited state of the same spin multiplicity.
dc.fuente.origenWOS
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/97064
dc.identifier.wosidWOS:000086597700012
dc.issue.numero14
dc.language.isoen
dc.pagina.final3187
dc.pagina.inicio3185
dc.revistaJournal of physical chemistry a
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleMolecular electronic excitations and the minimum polarizability principle
dc.typeartículo
dc.volumen104
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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