Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors

The 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 un...

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Autores: Sousa Romero, Carmen, Bagus, Paul S., Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2024
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/222725
Acceso en línea:https://hdl.handle.net/2445/222725
Access Level:acceso abierto
Palabra clave:Aldehids
Molècules
Energia
Aldehydes
Molecules
Energy
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spelling Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected ErrorsSousa Romero, CarmenBagus, Paul S.Illas i Riera, FrancescAldehidsMolèculesEnergiaAldehydesMoleculesEnergyThe 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.American Chemical Society2025202520242025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion7 p.application/pdfhttps://hdl.handle.net/2445/222725Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1021/acs.jpca.3c07567Journal of Physical Chemistry A, 2024, vol. 128, num.5, p. 895-901https://doi.org/10.1021/acs.jpca.3c07567cc-by (c) Sousa Romero, Carmen et al., 2024http://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:recercat.cat:2445/2227252026-05-29T05:05:01Z
dc.title.none.fl_str_mv Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
title Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
spellingShingle Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
Sousa Romero, Carmen
Aldehids
Molècules
Energia
Aldehydes
Molecules
Energy
title_short Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
title_full Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
title_fullStr Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
title_full_unstemmed Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
title_sort Theoretical Prediction of Core-Level Binding Energies: Analysis of Unexpected Errors
dc.creator.none.fl_str_mv Sousa Romero, Carmen
Bagus, Paul S.
Illas i Riera, Francesc
author Sousa Romero, Carmen
author_facet Sousa Romero, Carmen
Bagus, Paul S.
Illas i Riera, Francesc
author_role author
author2 Bagus, Paul S.
Illas i Riera, Francesc
author2_role author
author
dc.subject.none.fl_str_mv Aldehids
Molècules
Energia
Aldehydes
Molecules
Energy
topic Aldehids
Molècules
Energia
Aldehydes
Molecules
Energy
description The 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.
publishDate 2024
dc.date.none.fl_str_mv 2024
2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/222725
url https://hdl.handle.net/2445/222725
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1021/acs.jpca.3c07567
Journal of Physical Chemistry A, 2024, vol. 128, num.5, p. 895-901
https://doi.org/10.1021/acs.jpca.3c07567
dc.rights.none.fl_str_mv cc-by (c) Sousa Romero, Carmen et al., 2024
http://creativecommons.org/licenses/by/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Sousa Romero, Carmen et al., 2024
http://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 7 p.
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869415321549406208
score 15,812455

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