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dc.contributor.authorMata, Ignasi-
dc.contributor.authorMolins, Elies-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorEspinosa Hernández, Enrique-
dc.date.accessioned2010-02-23T13:25:04Z-
dc.date.available2010-02-23T13:25:04Z-
dc.date.issued2009-01-28-
dc.identifier.citationJournal of Chemical Physics 130(4): 044104 (2009)en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10261/21500-
dc.description16 pages, 14 figures, 2 tables.en_US
dc.description.abstractThe effect of a homogeneous external electric field parallel to the hydrogen bond in the FHFH dimer has been studied by theoretical methods. The quantum theory of atoms in molecules methodology has been used for analyzing the electron distribution of the dimer, calculated with different hydrogen bond distances and external field magnitudes. It is shown that an electric field in the opposite direction to the dipole moment of the system strengthens the interaction due to a larger mutual polarization between both molecules and increases the covalent character of the hydrogen bond, while an external field in the opposite direction has the inverse effect. The properties of the complex at its equilibrium geometry with applied field have been calculated, showing that dependencies between hydrogen bond distance, dissociation energy, and properties derived from the topological analysis of the electron distribution are analogous to those observed in families of XDHAY complexes. The application of an external field appears as a useful tool for studying the effect of the atomic environment on the hydrogen bond interaction. In the case of FHFH, both the kinetic energy density and the curvature of the electron density along the hydrogen bond at the bond critical point present a surprisingly good linear dependence on the dissociation energy. The interaction energy can be modeled by the sum of two exponential terms that depend on both the hydrogen bond distance and the applied electric field. Moreover, as indicated by the resulting interaction energy observed upon application of different external fields, the equilibrium distance varies linearly with the external field, and the dependence of the dissociation energy on either the hydrogen bond distance or the external electric field is demonstrated to be exponential.en_US
dc.description.sponsorshipThis work was supported by the Spanish Ministerio de Educación y Ciencia (MEC) ( Grant Nos. MAT2006-13572- C02-01 and CTQ2007-61901/BQU) and Generalitat de Catalunya (Grant No. 2005SGR-452). I.M. also thanks the MEC for a Juan de la Cierva fellowship.en_US
dc.format.extent1353566 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rightsopenAccessen_US
dc.titleEffect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HFHFen_US
dc.typeartículoen_US
dc.identifier.doi10.1063/1.3065972-
dc.description.peerreviewedPeer revieweden_US
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.3065972en_US
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