Electron Pair Distribution in Chemical Bond Formation
dc.contributor.author
dc.date.accessioned
2018-05-10T10:39:25Z
dc.date.available
2021-04-07T08:03:00Z
dc.date.issued
2018-02-06
dc.identifier.issn
1089-5639
dc.identifier.uri
dc.description.abstract
The chemical formation process from the study of radial intracule densities by constructing the relaxation holes, Dh(u), resulting from the difference between the actual radial intracule density and the nonrelaxed one, which is obtained from atomic radial intracule densities and the pair density constructed from the overlap of the atomic densities has been studied. Our results show that the internal reorganization of electron pairs prior to bond formation and the covalent bond formation from electrons in separate atoms are completely recognizable processes from the shape of the relaxation hole, Dh(u). The magnitude of Dh(u), the shape of Dh(u) for all u < Req and the distance between the minimum and the maximum in Dh(u) provide further information about the nature of the chemical bond formed. A computational affordable approach to calculate the radial intracule density from approximate pair densities has been also suggested, paving the way to study electronpair distributions in larger systems
dc.description.sponsorship
This research has been funded by the Spanish MINECO/FEDER Projects CTQ2014-52525-P (E.M.), CTQ2014-54306-P (M.S.), CTQ2015-67608-P (X.L.), CTQ2015-67660-P (J.M.U.) and EUIN2017-88605 (E.M.), the Basque Country Consolidated Group Project No. IT588-13, the Generalitat de Catalunya (Project 2014SGR931, Xarxa de Referència en Química Teòrica i Computacional, and the ICREA Academia 2014 prize (M.S.)). The FEDER grant UNGI10-4E-801 (European fund for Regional Development) has also supported this research. M.R.M. acknowledges the Spanish Ministry of Education, Culture and Sports for the doctoral
grant FPU-2013/00176 and M.V.N. the Spanish Ministry of Economy, Industry and Competitiveness (MINECO) for the doctoral grant BES-2015-072734. The authors acknowledge the computational resources and technical and human support provided by the DIPC and the SGI/IZO-SGIker UPV/EHU
dc.format.extent
8 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
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/
dc.relation.isformatof
Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpca.7b12556
dc.relation.ispartof
© Journal of Physical Chemistry A, 2018, vol. 122, núm. 7, p. 1916-1923
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.source
Rodríguez-mayorga, M. Via-Nadal, M. Solà i Puig, Miquel Ugalde, Jesus M. Lopez, Xabier Matito i Gras, Eduard 2018 Electron Pair Distribution in Chemical Bond Formation Journal of Physical Chemistry A 122 7 1916 1923
dc.title
Electron Pair Distribution in Chemical Bond Formation
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
2019-02-06T00:00:00Z
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2019-02-06
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
028433
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.ProjectAcronym
dc.identifier.eissn
1520-5215