Breit corrections to individual atomic and molecular orbital energies

Autores
Koziol, Karol; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Several issues concerning Breit correction to electron-electron interaction in many-electron systems, which are important in precise atomic and molecular calculations, are presented. At first, perturbative versus self-consistent calculations of Breit correction were studied in selected cases. Second, the Z-dependence of Breit contribution per subshell is shown, based on values calculated for selected atoms with 30 ≤ Z ≤ 118. Third, the relations between magnetic and retardation parts of Breit interaction are analyzed. Finally, Gaunt contribution calculated for Kr, Xe, and Rn noble gas atoms and its iso-electronic HBr, HI, and HAt diatomic molecules has been compared to full-Breit atomic calculations. We found that Breit corrections should be treated by self-consistent calculations and that there is a functional dependence of those corrections for subshells as ϵnlBreit(Z)â‰a×Zb. We also found that molecular Gaunt corrections are close to their atomic counterparts for inner electrons though they are not for outer orbitals. In any case, accurate calculations must include retardation correction in addition to Gaunt.
Fil: Koziol, Karol. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Giménez, Carlos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste; Argentina
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Materia
EFECTOS RELATIVISTAS
GAUNT
NIVELES DE ENERGÍA ATÓMICOS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
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Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/86684
Acceder
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spelling Breit corrections to individual atomic and molecular orbital energiesKoziol, KarolGiménez, Carlos ArielAucar, Gustavo AdolfoEFECTOS RELATIVISTASGAUNTNIVELES DE ENERGÍA ATÓMICOShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Several issues concerning Breit correction to electron-electron interaction in many-electron systems, which are important in precise atomic and molecular calculations, are presented. At first, perturbative versus self-consistent calculations of Breit correction were studied in selected cases. Second, the Z-dependence of Breit contribution per subshell is shown, based on values calculated for selected atoms with 30 ≤ Z ≤ 118. Third, the relations between magnetic and retardation parts of Breit interaction are analyzed. Finally, Gaunt contribution calculated for Kr, Xe, and Rn noble gas atoms and its iso-electronic HBr, HI, and HAt diatomic molecules has been compared to full-Breit atomic calculations. We found that Breit corrections should be treated by self-consistent calculations and that there is a functional dependence of those corrections for subshells as ϵnlBreit(Z)â‰a×Zb. We also found that molecular Gaunt corrections are close to their atomic counterparts for inner electrons though they are not for outer orbitals. In any case, accurate calculations must include retardation correction in addition to Gaunt.Fil: Koziol, Karol. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaFil: Giménez, Carlos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste; ArgentinaFil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaAmerican Institute of Physics2018-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/86684Koziol, Karol; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo; Breit corrections to individual atomic and molecular orbital energies; American Institute of Physics; Journal of Chemical Physics; 148; 4; 1-2018; 1-11; 0441130021-96060021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.5017986info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5017986info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:23:57Zoai:ri.conicet.gov.ar:11336/86684instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:23:57.446CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Breit corrections to individual atomic and molecular orbital energies
title Breit corrections to individual atomic and molecular orbital energies
spellingShingle Breit corrections to individual atomic and molecular orbital energies
Koziol, Karol
EFECTOS RELATIVISTAS
GAUNT
NIVELES DE ENERGÍA ATÓMICOS
title_short Breit corrections to individual atomic and molecular orbital energies
title_full Breit corrections to individual atomic and molecular orbital energies
title_fullStr Breit corrections to individual atomic and molecular orbital energies
title_full_unstemmed Breit corrections to individual atomic and molecular orbital energies
title_sort Breit corrections to individual atomic and molecular orbital energies
dc.creator.none.fl_str_mv Koziol, Karol
Giménez, Carlos Ariel
Aucar, Gustavo Adolfo
author Koziol, Karol
author_facet Koziol, Karol
Giménez, Carlos Ariel
Aucar, Gustavo Adolfo
author_role author
author2 Giménez, Carlos Ariel
Aucar, Gustavo Adolfo
author2_role author
author
dc.subject.none.fl_str_mv EFECTOS RELATIVISTAS
GAUNT
NIVELES DE ENERGÍA ATÓMICOS
topic EFECTOS RELATIVISTAS
GAUNT
NIVELES DE ENERGÍA ATÓMICOS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Several issues concerning Breit correction to electron-electron interaction in many-electron systems, which are important in precise atomic and molecular calculations, are presented. At first, perturbative versus self-consistent calculations of Breit correction were studied in selected cases. Second, the Z-dependence of Breit contribution per subshell is shown, based on values calculated for selected atoms with 30 ≤ Z ≤ 118. Third, the relations between magnetic and retardation parts of Breit interaction are analyzed. Finally, Gaunt contribution calculated for Kr, Xe, and Rn noble gas atoms and its iso-electronic HBr, HI, and HAt diatomic molecules has been compared to full-Breit atomic calculations. We found that Breit corrections should be treated by self-consistent calculations and that there is a functional dependence of those corrections for subshells as ϵnlBreit(Z)â‰a×Zb. We also found that molecular Gaunt corrections are close to their atomic counterparts for inner electrons though they are not for outer orbitals. In any case, accurate calculations must include retardation correction in addition to Gaunt.
Fil: Koziol, Karol. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Giménez, Carlos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste; Argentina
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
description Several issues concerning Breit correction to electron-electron interaction in many-electron systems, which are important in precise atomic and molecular calculations, are presented. At first, perturbative versus self-consistent calculations of Breit correction were studied in selected cases. Second, the Z-dependence of Breit contribution per subshell is shown, based on values calculated for selected atoms with 30 ≤ Z ≤ 118. Third, the relations between magnetic and retardation parts of Breit interaction are analyzed. Finally, Gaunt contribution calculated for Kr, Xe, and Rn noble gas atoms and its iso-electronic HBr, HI, and HAt diatomic molecules has been compared to full-Breit atomic calculations. We found that Breit corrections should be treated by self-consistent calculations and that there is a functional dependence of those corrections for subshells as ϵnlBreit(Z)â‰a×Zb. We also found that molecular Gaunt corrections are close to their atomic counterparts for inner electrons though they are not for outer orbitals. In any case, accurate calculations must include retardation correction in addition to Gaunt.
publishDate 2018
dc.date.none.fl_str_mv 2018-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/86684
Koziol, Karol; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo; Breit corrections to individual atomic and molecular orbital energies; American Institute of Physics; Journal of Chemical Physics; 148; 4; 1-2018; 1-11; 044113
0021-9606
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/86684
identifier_str_mv Koziol, Karol; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo; Breit corrections to individual atomic and molecular orbital energies; American Institute of Physics; Journal of Chemical Physics; 148; 4; 1-2018; 1-11; 044113
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5017986
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5017986
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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