Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/222725
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dc.contributor.authorSousa Romero, Carmen-
dc.contributor.authorBagus, Paul S.-
dc.contributor.authorIllas i Riera, Francesc-
dc.date.accessioned2025-07-31T12:01:23Z-
dc.date.available2025-07-31T12:01:23Z-
dc.date.issued2024-02-08-
dc.identifier.issn1089-5639-
dc.identifier.urihttps://hdl.handle.net/2445/222725-
dc.description.abstractThe analysis of the C(1s) and O(1s) core-level binding energies (CLBEs) of selected molecules computed by means of total energy Hartree–Fock (ΔSCF-HF) differences shows that in some cases, the calculated values for the C(1s) are larger than the experiment, which is unexpected. The origin of these unexpected errors of the Hartree–Fock ΔSCF BEs is shown to arise from static, nondynamical, electron correlation effects which are larger for the ion than for the neutral system. Once these static correlation effects are included by using complete active space self-consistent field (CASSCF) wave functions that include internal correlation terms, the resulting ΔSCF BEs are, as expected, smaller than measured values.-
dc.format.extent7 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherAmerican Chemical Society-
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1021/acs.jpca.3c07567-
dc.relation.ispartofJournal of Physical Chemistry A, 2024, vol. 128, num.5, p. 895-901-
dc.relation.urihttps://doi.org/10.1021/acs.jpca.3c07567-
dc.rightscc-by (c) Sousa Romero, Carmen et al., 2024-
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)-
dc.subject.classificationAldehids-
dc.subject.classificationMolècules-
dc.subject.classificationEnergia-
dc.subject.otherAldehydes-
dc.subject.otherMolecules-
dc.subject.otherEnergy-
dc.titleTheoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.identifier.idgrec745778-
dc.date.updated2025-07-31T12:01:23Z-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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