An empirical way to correct some drawbacks of mulliken population analysis

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dc.contributor.authorGómez-Jeria, Juan S.
dc.date.accessioned2013-10-22T18:50:38Z
dc.date.accessioned2016-05-25T05:40:21Z
dc.date.available2013-10-22T18:50:38Z
dc.date.available2016-05-25T05:40:21Z
dc.date.issued2009
dc.descriptionIndexación: Scielo
dc.description.abstractThe problem of negative electronic populations and of occupation numbers greater than 2 has plagued Mulliken Population Analysis since the very beginning. Through the analysis of three model molecular systems, several basis sets and the relevant literature, we conclude that there is not enough evidence to assign the origin of these errors to the self-consistent scheme, to Mulliken's partition, to the basis set structure or to a combination of these. As Mulliken Population Analysis is still widely used, we have developed an empirical method to eliminate negative electronic populations and occupation numbers greater than 2. This method can be used for any partition of the electron density (not only Mulliken's), for any basis set and for any LCAO-MO methodology (semiempirical or ab initio). Finally, the method does not produce any change in the original atomic net charges.
dc.description.urihttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072009000400036&lng=es&nrm=iso
dc.identifier.citationJournal of the Chilean Chemical Society, Vol. 54, Nº 4, pp. 482-485, 2009.
dc.identifier.issnISSN: 0717-9707
dc.identifier.otherDOI: 10.4067/S0717-97072009000400036
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/1941
dc.language.isoen
dc.publisherSociedad Chilena de Química
dc.rights.holder© 2013 Sociedad Chilena de Química
dc.subjectMulliken Population Analysis
dc.subjectMolecular systems
dc.subjectNegative electronic populations
dc.titleAn empirical way to correct some drawbacks of mulliken population analysis
dc.typeArtículo
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