Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules

Autores
Koziol, Karol; Aucar, Ignacio Agustín; Aucar, Gustavo Adolfo
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We show here results of four-component calculations of NMR σ for atoms with 10 ≤ Z ≤ 86 and their ions, within the polarization propagator formalism at its random phase level of pproach, and the first estimation of QED effects and Breit interactions of those atomic systems by using two theoretical effective models. We also show QED corrections to σ(X) in simple diatomic HX and X 2 (X = Br, I, At) molecules. We found that the Z dependence of QED corrections in bound-state many-electron systems is proportional to Z 5 , which is higher than its dependence in H-like systems. The analysis of relativistic ee (or paramagnetic-like) and pp (or diamagnetic-like) terms of σ, expose two different patterns: the pp contribution arise from virtual electron-positron pair creation/annihilation, and the ee contribution is mainly given by 1s → ns and 2s → ns excitations. The QED effects on shieldings have a negative sign and their magnitude is larger than 1% of the relativistic effects for high-Z atoms like Hg and Rn, and up to 0.6% of its total four-component value for neutral Rn. Furthermore, percentual contributions of QED effects to the total shielding are larger for ionized than for neutral atoms. In molecule, the contribution of QED effects to σ(X) is determined by its highest-Z atoms, being up to −0.6% of its total σ value for astatine compounds. It is found that QED effects grow faster than relativistic effects with Z.
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. National Centre for Nuclear Research; Polonia
Fil: Aucar, Ignacio Agustín. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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
RELATIVISTIC EFFECTS
EE AND PP CONTRIBUTIONS
DIATOMIC MOLECULES
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:11336/107224
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic moleculesKoziol, KarolAucar, Ignacio AgustínAucar, Gustavo AdolfoRELATIVISTIC EFFECTSEE AND PP CONTRIBUTIONSDIATOMIC MOLECULEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We show here results of four-component calculations of NMR σ for atoms with 10 ≤ Z ≤ 86 and their ions, within the polarization propagator formalism at its random phase level of pproach, and the first estimation of QED effects and Breit interactions of those atomic systems by using two theoretical effective models. We also show QED corrections to σ(X) in simple diatomic HX and X 2 (X = Br, I, At) molecules. We found that the Z dependence of QED corrections in bound-state many-electron systems is proportional to Z 5 , which is higher than its dependence in H-like systems. The analysis of relativistic ee (or paramagnetic-like) and pp (or diamagnetic-like) terms of σ, expose two different patterns: the pp contribution arise from virtual electron-positron pair creation/annihilation, and the ee contribution is mainly given by 1s → ns and 2s → ns excitations. The QED effects on shieldings have a negative sign and their magnitude is larger than 1% of the relativistic effects for high-Z atoms like Hg and Rn, and up to 0.6% of its total four-component value for neutral Rn. Furthermore, percentual contributions of QED effects to the total shielding are larger for ionized than for neutral atoms. In molecule, the contribution of QED effects to σ(X) is determined by its highest-Z atoms, being up to −0.6% of its total σ value for astatine compounds. It is found that QED effects grow faster than relativistic effects with Z.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. National Centre for Nuclear Research; PoloniaFil: Aucar, Ignacio Agustín. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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; ArgentinaFil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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 Physics2019-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/107224Koziol, Karol; Aucar, Ignacio Agustín; Aucar, Gustavo Adolfo; Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules; American Institute of Physics; Journal of Chemical Physics; 150; 18; 5-2019; 184301-1843010021-96060021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5095476info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5095476info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:04:55Zoai:ri.conicet.gov.ar:11336/107224instacron: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 15:04:55.497CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
title Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
spellingShingle Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
Koziol, Karol
RELATIVISTIC EFFECTS
EE AND PP CONTRIBUTIONS
DIATOMIC MOLECULES
title_short Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
title_full Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
title_fullStr Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
title_full_unstemmed Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
title_sort Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules
dc.creator.none.fl_str_mv Koziol, Karol
Aucar, Ignacio Agustín
Aucar, Gustavo Adolfo
author Koziol, Karol
author_facet Koziol, Karol
Aucar, Ignacio Agustín
Aucar, Gustavo Adolfo
author_role author
author2 Aucar, Ignacio Agustín
Aucar, Gustavo Adolfo
author2_role author
author
dc.subject.none.fl_str_mv RELATIVISTIC EFFECTS
EE AND PP CONTRIBUTIONS
DIATOMIC MOLECULES
topic RELATIVISTIC EFFECTS
EE AND PP CONTRIBUTIONS
DIATOMIC MOLECULES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We show here results of four-component calculations of NMR σ for atoms with 10 ≤ Z ≤ 86 and their ions, within the polarization propagator formalism at its random phase level of pproach, and the first estimation of QED effects and Breit interactions of those atomic systems by using two theoretical effective models. We also show QED corrections to σ(X) in simple diatomic HX and X 2 (X = Br, I, At) molecules. We found that the Z dependence of QED corrections in bound-state many-electron systems is proportional to Z 5 , which is higher than its dependence in H-like systems. The analysis of relativistic ee (or paramagnetic-like) and pp (or diamagnetic-like) terms of σ, expose two different patterns: the pp contribution arise from virtual electron-positron pair creation/annihilation, and the ee contribution is mainly given by 1s → ns and 2s → ns excitations. The QED effects on shieldings have a negative sign and their magnitude is larger than 1% of the relativistic effects for high-Z atoms like Hg and Rn, and up to 0.6% of its total four-component value for neutral Rn. Furthermore, percentual contributions of QED effects to the total shielding are larger for ionized than for neutral atoms. In molecule, the contribution of QED effects to σ(X) is determined by its highest-Z atoms, being up to −0.6% of its total σ value for astatine compounds. It is found that QED effects grow faster than relativistic effects with Z.
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. National Centre for Nuclear Research; Polonia
Fil: Aucar, Ignacio Agustín. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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 We show here results of four-component calculations of NMR σ for atoms with 10 ≤ Z ≤ 86 and their ions, within the polarization propagator formalism at its random phase level of pproach, and the first estimation of QED effects and Breit interactions of those atomic systems by using two theoretical effective models. We also show QED corrections to σ(X) in simple diatomic HX and X 2 (X = Br, I, At) molecules. We found that the Z dependence of QED corrections in bound-state many-electron systems is proportional to Z 5 , which is higher than its dependence in H-like systems. The analysis of relativistic ee (or paramagnetic-like) and pp (or diamagnetic-like) terms of σ, expose two different patterns: the pp contribution arise from virtual electron-positron pair creation/annihilation, and the ee contribution is mainly given by 1s → ns and 2s → ns excitations. The QED effects on shieldings have a negative sign and their magnitude is larger than 1% of the relativistic effects for high-Z atoms like Hg and Rn, and up to 0.6% of its total four-component value for neutral Rn. Furthermore, percentual contributions of QED effects to the total shielding are larger for ionized than for neutral atoms. In molecule, the contribution of QED effects to σ(X) is determined by its highest-Z atoms, being up to −0.6% of its total σ value for astatine compounds. It is found that QED effects grow faster than relativistic effects with Z.
publishDate 2019
dc.date.none.fl_str_mv 2019-05
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/11336/107224
Koziol, Karol; Aucar, Ignacio Agustín; Aucar, Gustavo Adolfo; Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules; American Institute of Physics; Journal of Chemical Physics; 150; 18; 5-2019; 184301-184301
0021-9606
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/107224
identifier_str_mv Koziol, Karol; Aucar, Ignacio Agustín; Aucar, Gustavo Adolfo; Relativistic and QED effects on NMR magnetic shielding constant of neutral and ionized atoms and diatomic molecules; American Institute of Physics; Journal of Chemical Physics; 150; 18; 5-2019; 184301-184301
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/url/https://aip.scitation.org/doi/10.1063/1.5095476
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5095476
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 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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