Bonding description of the Harpoon mechanism
dc.contributor.author
dc.date.accessioned
2017-03-03T11:16:03Z
dc.date.available
2017-03-03T11:16:03Z
dc.date.issued
2016-04-17
dc.identifier.issn
0026-8976
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dc.description.abstract
The lowest lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper, we show that the electron-transfer processes occurring in these two states are a difficult test for chemical bonding descriptors and can be used to assess new bonding descriptors on its ability to recognise the harpoon mechanism. To this aim, we study the bond formation mechanism in a series of diatomic molecules. In all studied electron reorganisation mechanisms, the maximal electron-transfer variation point along the bond formation path occurs when about half electron has been transferred from one atom to another. If the process takes place through a harpoon mechanism, this point of the reaction path coincides with the avoided crossing. The electron sharing indices and one-dimensional plots of the electron localisation function and the Laplacian of the electron density along the molecular axis can be used to monitor the bond formation in diatomics and provide a distinction between the harpoon mechanism and a regular electron reorganisation process
dc.description.sponsorship
This research has been funded by the MINECO projects CTQ2014-52525-P and CTQ2014-54306-P, the Basque CountryConsolidatedGroup
ProjectNo. IT588-13, the FEDER grant UNGI10-4E-801 (European Fund for Regional Development), the Generalitat de Catalunya (project number 2014SGR931, Xarxa de Referència en Química Teòrica i Computacional, and ICREA 2014 prize to M.S.) and the predoctoral fellowship FPU13/00176. Excellent service by the Centre de Serveis Científics i Acadèmics de Catalunya (CESCA) and technical and human support provided by SGI/IZO-SGIker UPV/EHU are gratefully acknowledged
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Taylor and Francis
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
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Versió postprint del document publicat a: http://dx.doi.org/10.1080/00268976.2015.1121297
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© Molecular Physics, 2016, vol. 114, núm. 7-8, p. 1345-1355
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.title
Bonding description of the Harpoon mechanism
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
Cap
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
024210
dc.contributor.funder
dc.relation.ProjectAcronym