Path-dependency of energy decomposition analysis & the elusive nature of bonding

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dc.contributor.authorPoater, Jordi
dc.contributor.authorAndrada, Diego M.
dc.contributor.authorSolà, Miquel
dc.contributor.authorForoutan-Nejad, Cina
dc.contributor.organizationDepartament de Química Inorgànica i Orgànica, Universitat de Barcelonaen
dc.contributor.organizationICREA, Barcelona, Spainen
dc.contributor.organizationFaculty of Natural Sciences and Technology, Department of Chemistry, Saarland Universityen
dc.contributor.organizationInstitut de Química Computacional i Catàlisi, Universitat de Gironaen
dc.contributor.organizationInstitute of Organic Chemistry, Polish Academy of Sciencesen
dc.contributor.organizationDepartament de Química, Universitat de Girona
dc.date.accessioned2022-08-26T07:59:29Z
dc.date.available2022-08-26T07:59:29Z
dc.date.issued2022
dc.description.abstractHere, 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 the 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.en
dc.description.sponsorshipThe Ministerio de Economía y Competitividad (MINECO) of Spain (projects CTQ2017-85341-P, PID2020-113711GB-I00, PID-2019-106830GB-I00 i MDM-2017-0767) The Generalitat de Catalunya (2017SGR39 i 2017SGR348) ERC StG (EU805113) University of Saarland National Science Centre, Poland 2020/39/B/ST4/02022
dc.identifier.citationPhys. Chem. Chem. Phys., 2022, 24, 2344–2348. https://doi.org/10.1039/D1CP04135Een
dc.identifier.doi10.1039/D1CP04135E
dc.identifier.issn1463-9076
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/21585
dc.language.isoen
dc.publisherRoyal Society of Chemistryen
dc.rightsUznanie autorstwa 3.0 Polska*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/pl/*
dc.titlePath-dependency of energy decomposition analysis & the elusive nature of bondingen
dc.typearticleen
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