Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding
dc.contributor.author
dc.date.accessioned
2022-03-04T09:52:11Z
dc.date.available
2022-03-04T09:52:11Z
dc.date.issued
2022-01-05
dc.identifier.issn
1463-9076
dc.identifier.uri
dc.description.abstract
Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry point group. For each system, we computed EDA components from nine different pathways and numerically showed that the relative magnitudes of the components differ substantially from one path to the other. Not surprisingly, yet unfortunately, the most significant variations in the relative magnitudes of the EDA components appear in the case of species with bonds within the grey zone of covalency and ionicity. We further discussed that the role of anions and their effect on arbitrary Pauli repulsion energy components affects the nature of bonding defined by EDA. The outcome variation by the selected partitioning scheme of EDA might bring arbitrariness when a careful comparison is overlooked
dc.description.sponsorship
J.P. and M.S. thank the Ministerio de Economía y Competitividad (MINECO) of Spain
(projects CTQ2017-85341-P, PID2020-113711GB-I00, PID-2019-106830GB-I00 and MDM2017-0767) and the Generalitat de Catalunya (2017SGR39 and 2017SGR348). D.M.A. thanks
ERC StG (EU805113) and University of Saarland for financial support. CFN thanks National
Science Centre, Poland 2020/39/B/ST4/02022 for partially funding this research
dc.format.extent
5 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation.isformatof
Reproducció digital del document publicat a: https://doi.org/10.1039/D1CP04135E
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Physical Chemistry Chemical Physics, 2022, vol. 24, p. 2344-2348
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Articles publicats (D-Q)
dc.rights
Reconeixement 4.0 Internacional
dc.rights.uri
dc.source
Poater i Teixidor, Jordi Andrada, Diego M. Solà i Puig, Miquel Foroutan-Nejad, Cina 2022 Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding Physical Chemistry Chemical Physics 24 2344 2348
dc.subject
dc.title
Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-P/ES/AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
034962
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1463-9084