Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems

Autores
Giménez, Carlos Ariel; Koziol, Karol; Aucar, Gustavo Adolfo
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
NMR shielding constants for He- and Be-like atomic systems of Ne, Ar, Kr, Xe, and Rn have been calculatedat the random-phase-approximation level of approach, including an estimation of QED corrections within the polarization propagator formalism. We show that QED effects enhance electron correlation when Z becomesheavier, which happens with relativistic effects, and also that QED effects become smaller when going from more to less ionized systems. We studied two- and four-electron systems. Then such studies could easily be generalized to other many-electron systems. Results of calculations with our relatively simple model, which includes QED and electron correlation effects on the same theoretical grounds, have a summarized error in the range from 10% (for Ne) up to 24% (for Rn), so that our accuracy is a little lower than for calculations on H-like systems.Our findings should stimulate the development and/or the application of more rigorous formalisms to get more accurate QED corrections to response properties in many-electron systems.
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 Tecnologica; Argentina
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 Tecnologica; Argentina
Fil: Aucar, Gustavo Adolfo. 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 Tecnologica; Argentina
Materia
Efectos de Correlación
Efectos de Qed
Propagadores de Polarización
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/17601
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systemsGiménez, Carlos ArielKoziol, KarolAucar, Gustavo AdolfoEfectos de CorrelaciónEfectos de QedPropagadores de Polarizaciónhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1NMR shielding constants for He- and Be-like atomic systems of Ne, Ar, Kr, Xe, and Rn have been calculatedat the random-phase-approximation level of approach, including an estimation of QED corrections within the polarization propagator formalism. We show that QED effects enhance electron correlation when Z becomesheavier, which happens with relativistic effects, and also that QED effects become smaller when going from more to less ionized systems. We studied two- and four-electron systems. Then such studies could easily be generalized to other many-electron systems. Results of calculations with our relatively simple model, which includes QED and electron correlation effects on the same theoretical grounds, have a summarized error in the range from 10% (for Ne) up to 24% (for Rn), so that our accuracy is a little lower than for calculations on H-like systems.Our findings should stimulate the development and/or the application of more rigorous formalisms to get more accurate QED corrections to response properties in many-electron systems.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 Tecnologica; ArgentinaFil: 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 Tecnologica; ArgentinaFil: Aucar, Gustavo Adolfo. 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 Tecnologica; ArgentinaAmerican Physical Society2016-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/17601Giménez, Carlos Ariel; Koziol, Karol; Aucar, Gustavo Adolfo; Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems; American Physical Society; Physical Review A: Atomic, Molecular And Optical Physics; 93; 3; 3-2016; 1-7; 0325042469-99262469-9934enginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/pra/pdf/10.1103/PhysRevA.93.032504info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevA.93.032504info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:10:24Zoai:ri.conicet.gov.ar:11336/17601instacron: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:34982025-09-03 10:10:24.866CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems
title Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems
spellingShingle Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems
Giménez, Carlos Ariel
Efectos de Correlación
Efectos de Qed
Propagadores de Polarización
title_short Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems
title_full Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems
title_fullStr Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems
title_full_unstemmed Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems
title_sort Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems
dc.creator.none.fl_str_mv Giménez, Carlos Ariel
Koziol, Karol
Aucar, Gustavo Adolfo
author Giménez, Carlos Ariel
author_facet Giménez, Carlos Ariel
Koziol, Karol
Aucar, Gustavo Adolfo
author_role author
author2 Koziol, Karol
Aucar, Gustavo Adolfo
author2_role author
author
dc.subject.none.fl_str_mv Efectos de Correlación
Efectos de Qed
Propagadores de Polarización
topic Efectos de Correlación
Efectos de Qed
Propagadores de Polarización
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv NMR shielding constants for He- and Be-like atomic systems of Ne, Ar, Kr, Xe, and Rn have been calculatedat the random-phase-approximation level of approach, including an estimation of QED corrections within the polarization propagator formalism. We show that QED effects enhance electron correlation when Z becomesheavier, which happens with relativistic effects, and also that QED effects become smaller when going from more to less ionized systems. We studied two- and four-electron systems. Then such studies could easily be generalized to other many-electron systems. Results of calculations with our relatively simple model, which includes QED and electron correlation effects on the same theoretical grounds, have a summarized error in the range from 10% (for Ne) up to 24% (for Rn), so that our accuracy is a little lower than for calculations on H-like systems.Our findings should stimulate the development and/or the application of more rigorous formalisms to get more accurate QED corrections to response properties in many-electron systems.
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 Tecnologica; Argentina
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 Tecnologica; Argentina
Fil: Aucar, Gustavo Adolfo. 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 Tecnologica; Argentina
description NMR shielding constants for He- and Be-like atomic systems of Ne, Ar, Kr, Xe, and Rn have been calculatedat the random-phase-approximation level of approach, including an estimation of QED corrections within the polarization propagator formalism. We show that QED effects enhance electron correlation when Z becomesheavier, which happens with relativistic effects, and also that QED effects become smaller when going from more to less ionized systems. We studied two- and four-electron systems. Then such studies could easily be generalized to other many-electron systems. Results of calculations with our relatively simple model, which includes QED and electron correlation effects on the same theoretical grounds, have a summarized error in the range from 10% (for Ne) up to 24% (for Rn), so that our accuracy is a little lower than for calculations on H-like systems.Our findings should stimulate the development and/or the application of more rigorous formalisms to get more accurate QED corrections to response properties in many-electron systems.
publishDate 2016
dc.date.none.fl_str_mv 2016-03
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/11336/17601
Giménez, Carlos Ariel; Koziol, Karol; Aucar, Gustavo Adolfo; Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems; American Physical Society; Physical Review A: Atomic, Molecular And Optical Physics; 93; 3; 3-2016; 1-7; 032504
2469-9926
2469-9934
url http://hdl.handle.net/11336/17601
identifier_str_mv Giménez, Carlos Ariel; Koziol, Karol; Aucar, Gustavo Adolfo; Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems; American Physical Society; Physical Review A: Atomic, Molecular And Optical Physics; 93; 3; 3-2016; 1-7; 032504
2469-9926
2469-9934
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/pra/pdf/10.1103/PhysRevA.93.032504
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevA.93.032504
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
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 13.13397

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