Relativistic effects on the nuclear magnetic shielding tensor
- Autores
- Melo, Juan Ignacio; Ruiz de Azua, Martín César; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; Romero, Rodolfo Horacio
- Año de publicación
- 2002
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- A new approach for calculating relativistic corrections to the nuclear magnetic shieldings is presented. Starting from a full relativistic second order perturbation theory expression a two-component formalism is constructed by transforming matrix elements using the elimination of small component scheme and separating out the contributions from the no-virtual pair and the virtual pair part of the second order corrections to the energy. In this way we avoid a strong simplification used previously in the literature. We arrive at final expressions for the relativistic corrections which are equivalent to those of Fukui et al. J. Chem Phys. 105, 3175 (1996) and at some other additional terms correcting both the paramagnetic and the diamagnetic part of the nuclear magnetic shielding. Results for some relativistic corrections to the shieldings of the heavy and light nuclei in HX and CHȝX (X=Br,I) at both random phase and second order polarization propagator approach levels are given.
Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Ruiz de Azua, Martín César. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Giribet, Claudia Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Romero, Rodolfo Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina - Materia
-
LRESC
MAGNETIC PROPERTIES
TWO COMPONENT
NMR - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/22437
Ver los metadatos del registro completo
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Relativistic effects on the nuclear magnetic shielding tensorMelo, Juan IgnacioRuiz de Azua, Martín CésarGiribet, Claudia GloriaAucar, Gustavo AdolfoRomero, Rodolfo HoracioLRESCMAGNETIC PROPERTIESTWO COMPONENTNMRhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A new approach for calculating relativistic corrections to the nuclear magnetic shieldings is presented. Starting from a full relativistic second order perturbation theory expression a two-component formalism is constructed by transforming matrix elements using the elimination of small component scheme and separating out the contributions from the no-virtual pair and the virtual pair part of the second order corrections to the energy. In this way we avoid a strong simplification used previously in the literature. We arrive at final expressions for the relativistic corrections which are equivalent to those of Fukui et al. J. Chem Phys. 105, 3175 (1996) and at some other additional terms correcting both the paramagnetic and the diamagnetic part of the nuclear magnetic shielding. Results for some relativistic corrections to the shieldings of the heavy and light nuclei in HX and CHȝX (X=Br,I) at both random phase and second order polarization propagator approach levels are given.Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Ruiz de Azua, Martín César. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Giribet, Claudia Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; ArgentinaFil: Romero, Rodolfo Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; ArgentinaAmerican Institute of Physics2002-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/22437Melo, Juan Ignacio; Ruiz de Azua, Martín César; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; Romero, Rodolfo Horacio; Relativistic effects on the nuclear magnetic shielding tensor; American Institute of Physics; Journal of Chemical Physics; 118; 2; 10-2002; 471-4860021-96061089-7690CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.1525808info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/abs/10.1063/1.1525808info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:04:31Zoai:ri.conicet.gov.ar:11336/22437instacron: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:34982025-09-29 10:04:31.415CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Relativistic effects on the nuclear magnetic shielding tensor |
title |
Relativistic effects on the nuclear magnetic shielding tensor |
spellingShingle |
Relativistic effects on the nuclear magnetic shielding tensor Melo, Juan Ignacio LRESC MAGNETIC PROPERTIES TWO COMPONENT NMR |
title_short |
Relativistic effects on the nuclear magnetic shielding tensor |
title_full |
Relativistic effects on the nuclear magnetic shielding tensor |
title_fullStr |
Relativistic effects on the nuclear magnetic shielding tensor |
title_full_unstemmed |
Relativistic effects on the nuclear magnetic shielding tensor |
title_sort |
Relativistic effects on the nuclear magnetic shielding tensor |
dc.creator.none.fl_str_mv |
Melo, Juan Ignacio Ruiz de Azua, Martín César Giribet, Claudia Gloria Aucar, Gustavo Adolfo Romero, Rodolfo Horacio |
author |
Melo, Juan Ignacio |
author_facet |
Melo, Juan Ignacio Ruiz de Azua, Martín César Giribet, Claudia Gloria Aucar, Gustavo Adolfo Romero, Rodolfo Horacio |
author_role |
author |
author2 |
Ruiz de Azua, Martín César Giribet, Claudia Gloria Aucar, Gustavo Adolfo Romero, Rodolfo Horacio |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
LRESC MAGNETIC PROPERTIES TWO COMPONENT NMR |
topic |
LRESC MAGNETIC PROPERTIES TWO COMPONENT NMR |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
A new approach for calculating relativistic corrections to the nuclear magnetic shieldings is presented. Starting from a full relativistic second order perturbation theory expression a two-component formalism is constructed by transforming matrix elements using the elimination of small component scheme and separating out the contributions from the no-virtual pair and the virtual pair part of the second order corrections to the energy. In this way we avoid a strong simplification used previously in the literature. We arrive at final expressions for the relativistic corrections which are equivalent to those of Fukui et al. J. Chem Phys. 105, 3175 (1996) and at some other additional terms correcting both the paramagnetic and the diamagnetic part of the nuclear magnetic shielding. Results for some relativistic corrections to the shieldings of the heavy and light nuclei in HX and CHȝX (X=Br,I) at both random phase and second order polarization propagator approach levels are given. Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina Fil: Ruiz de Azua, Martín César. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina Fil: Giribet, Claudia Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina Fil: Romero, Rodolfo Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina |
description |
A new approach for calculating relativistic corrections to the nuclear magnetic shieldings is presented. Starting from a full relativistic second order perturbation theory expression a two-component formalism is constructed by transforming matrix elements using the elimination of small component scheme and separating out the contributions from the no-virtual pair and the virtual pair part of the second order corrections to the energy. In this way we avoid a strong simplification used previously in the literature. We arrive at final expressions for the relativistic corrections which are equivalent to those of Fukui et al. J. Chem Phys. 105, 3175 (1996) and at some other additional terms correcting both the paramagnetic and the diamagnetic part of the nuclear magnetic shielding. Results for some relativistic corrections to the shieldings of the heavy and light nuclei in HX and CHȝX (X=Br,I) at both random phase and second order polarization propagator approach levels are given. |
publishDate |
2002 |
dc.date.none.fl_str_mv |
2002-10 |
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/11336/22437 Melo, Juan Ignacio; Ruiz de Azua, Martín César; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; Romero, Rodolfo Horacio; Relativistic effects on the nuclear magnetic shielding tensor; American Institute of Physics; Journal of Chemical Physics; 118; 2; 10-2002; 471-486 0021-9606 1089-7690 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/22437 |
identifier_str_mv |
Melo, Juan Ignacio; Ruiz de Azua, Martín César; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; Romero, Rodolfo Horacio; Relativistic effects on the nuclear magnetic shielding tensor; American Institute of Physics; Journal of Chemical Physics; 118; 2; 10-2002; 471-486 0021-9606 1089-7690 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.1525808 info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/abs/10.1063/1.1525808 |
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 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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1844613871863595008 |
score |
13.070432 |