Local spins: improved Hilbert-space analysis
dc.contributor.author
dc.date.accessioned
2013-12-03T16:07:30Z
dc.date.available
2013-12-03T16:07:30Z
dc.date.issued
2012
dc.identifier.issn
1463-9076
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dc.description.abstract
The decomposition of h <(S) over cap (2)> for a general wave function has been carried out in the framework of the Hilbert-space analysis. The one and two-center components fulfill all physical requirements imposed to date. An inherent ambiguity of the Hilbert-space decomposition of a two-electron quantity, in particular using a Mulliken-type scheme, is also discussed in detail. The formalism of effective atomic densities has allowed us to derive in a simple manner appropriate expressions for the decomposition of <(S) over cap (2)> i in the framework of Hilbert space analysis that are consistent with Mulliken population analysis and related quantities. Using a particular mapping we have derived the Hilbert-space expressions also in the framework of Lowdin population analysis in a straightforward manner. The numerical results obtained with the latter formalism have proved to be more robust and reliable
dc.description.sponsorship
Financial help has been furnished by the Spanish MICINN Projects No. CTQ2011-23441/BQU, CTQ2011-23156/BQU and Accion Complementaria del MCI (PCI2006-A7-0631). Financial support from MICINN and the FEDER fund (European Fund for Regional Development) was also provided by grant UNGI08-4E-003. E. R.-C. acknowledges support from the Spanish FPU program (Grant No. AP2008-01231). E. M. acknowledges financial support from the EU under a Marie Curie Career Integration grant (PCI09-GA-2011-294240) and the Beatriu de Pinos program from AGAUR for the postdoctoral grant (BP_B_00236). I. M. acknowledges partial financial support from the Hungarian Scientific Research Fund (grant OTKA 71816)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
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Versió postprint del document publicat a: http://dx.doi.org/10.1039/c2cp42513k
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© Physical Chemistry Chemical Physics, 2012, vol. 14, núm. 44, p. 15291-15298
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Local spins: improved Hilbert-space analysis
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
Cap
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/294240/EU/Development of new non-empirical DFT functionals./NEWDFTFUNCT
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
016131
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1463-9084