DUGiDocsLocal spin analysis and chemical bonding
dc.contributor.author
dc.date.accessioned
2015-11-03T11:04:25Z
dc.date.available
2015-11-03T11:04:25Z
dc.date.issued
2013-11-04
dc.identifier.issn
0947-6539
dc.identifier.uri
dc.description.abstract
The electronic structure of main-group diatomic molecules is discussed in the light of local spin analysis. A deep investigation into the origin of local spins and their coupling is presented. It is shown that the presence of significant local spins in bonded molecules flags deviations from the classical bonding prototypes. For the notorious example of the C2 molecule, the local spin analysis indicates that its ground state has all ingredients to be categorized as a diradical. Is C2 a diradical? Local spin analysis is used to discuss the electronic structure of main-group diatomic molecules. The presence of significant local spins in bonded molecules flags deviations from the classical bonding prototypes, that is, the extent of local spin is a measure of the deviation of a bond from perfect covalent character (see figure). The results indicate that the C2 molecule in its ground state has all the ingredients to be categorized as a diradical
dc.description.sponsorship
Financial help has been furnished by the Spanish MICINN Projects No. CTQ2011-23441/BQU and CTQ2011-23156/BQU. Financial support from MICINN and the FEDER fund (European Fund for Regional Development) was also provided by grant UNGI08-4E-003. Financial support from the Generalitat de Catalunya (SGR528 and Xarxa de Referencia en Quimica Teorica i Computacional) is also acknowledged. E. R-C. acknowledges support from the Spanish FPU program (Grant No. AP2008-01231). M. R. is grateful to ETH Zurich and the Swiss National Science Foundation (SNF) for financial support
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Wiley-VCH Verlag
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/
AGAUR/2009-2014/2009 SGR-528
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1002/chem.201300945
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© Chemistry - A European Journal, 2013, vol. 19, núm. 45, p. 15267-15275
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
Local spin analysis and chemical bonding
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
018369
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1521-3765