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dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorProvasi, Patricio F.-
dc.contributor.authorAucar, G. A.-
dc.contributor.authorElguero, José-
dc.date.accessioned2013-02-08T12:34:21Z-
dc.date.available2013-02-08T12:34:21Z-
dc.date.issued2008-
dc.identifierdoi: 10.1002/mrc.2181-
dc.identifierissn: 0749-1581-
dc.identifiere-issn: 1097-458X-
dc.identifier.citationMagnetic Resonance in Chemistry 46: 356- 361 (2008)-
dc.identifier.urihttp://hdl.handle.net/10261/66432-
dc.description.abstractSeveral theoretical methods have been used to compute 2 J HH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide 1JXH spin - spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom. Copyright © 2008 John Wiley & Sons, Ltd.-
dc.language.isoeng-
dc.publisherJohn Wiley & Sons-
dc.rightsclosedAccess-
dc.titleA computational study of2 JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods-
dc.typeArtículo-
dc.identifier.doi10.1002/mrc.2181-
dc.relation.publisherversionhttp://dx.doi.org/10.1002/mrc.2181-
dc.date.updated2013-02-08T12:34:21Z-
dc.description.versionPeer Reviewed-
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