HOLE LOCALIZATION VERSUS DELOCALIZATION IN SYMMETRICAL MOLECULAR-IONS

dc.creatorKINTOP, JA
dc.creatorMACHADO, WVM
dc.creatorFERREIRA, LG
dc.date1991
dc.dateAPR 1
dc.date2014-12-16T11:33:53Z
dc.date2015-11-26T17:56:43Z
dc.date2014-12-16T11:33:53Z
dc.date2015-11-26T17:56:43Z
dc.date.accessioned2018-03-29T00:40:19Z
dc.date.available2018-03-29T00:40:19Z
dc.identifierPhysical Review A. American Physical Soc, v. 43, n. 7, n. 3348, n. 3354, 1991.
dc.identifier1050-2947
dc.identifierWOS:A1991FG21600016
dc.identifier10.1103/PhysRevA.43.3348
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/69589
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/69589
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/69589
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1291314
dc.descriptionHartree-Fock (HF) and local-density approximation (LDA) calculations of holes in symmetric molecular ions lead to conflicting results on the sign of the energy associated with reducing the symmetry. According to the HF theory, this energy can only be negative because it corresponds to a less restricted wave function. According to the LDA, it can only be positive because it is mostly electrostatic force that concentrate the hole charge in the vicinity of a single atom. In the present paper, we discuss these diverging views and present some LDA results for molecular ions with broken symmetry.
dc.description43
dc.description7
dc.description3348
dc.description3354
dc.languageen
dc.publisherAmerican Physical Soc
dc.publisherCollege Pk
dc.publisherEUA
dc.relationPhysical Review A
dc.relationPhys. Rev. A
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectEsca
dc.subjectSpectra
dc.subjectStates
dc.subjectAtoms
dc.titleHOLE LOCALIZATION VERSUS DELOCALIZATION IN SYMMETRICAL MOLECULAR-IONS
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución