Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach

Autores
Melo, J.I.; Ruiz De Azua, M.C.; Giribet, C.G.; Aucar, G.A.; Provasi, P.F.
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X, where X is either Br or I, were investigated using elimination of small component (ESC) approach. The values of σ(X) were found to affected by relativistic corrections. Large negative contributions correcting the dimagnetic terms were observed that when the effect of electron-positron rotations was included within RC-ESC approach. The results show that some overall shifts from HX to CH 3X is dominated by nonrelativistic effects.
Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ruiz De Azua, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2004;121(14):6798-6808
Materia
Elimination of small component approach (ESC)
Magnetic molecular properties
Nuclear magnetic shielding
Random-phase approximation (RPA)
Approximation theory
Bromine compounds
Error correction
Fermi level
Iodine compounds
Kinetic energy
Magnetic fields
Magnetic moments
Mathematical operators
Paramagnetism
Technetium
Magnetic shielding
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v121_n14_p6798_Melo
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oai_identifier_str paperaa:paper_00219606_v121_n14_p6798_Melo
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approachMelo, J.I.Ruiz De Azua, M.C.Giribet, C.G.Aucar, G.A.Provasi, P.F.Elimination of small component approach (ESC)Magnetic molecular propertiesNuclear magnetic shieldingRandom-phase approximation (RPA)Approximation theoryBromine compoundsError correctionFermi levelIodine compoundsKinetic energyMagnetic fieldsMagnetic momentsMathematical operatorsParamagnetismTechnetiumMagnetic shieldingRelativistic effects on nuclear magnetic shielding constants in HX and CH 3X, where X is either Br or I, were investigated using elimination of small component (ESC) approach. The values of σ(X) were found to affected by relativistic corrections. Large negative contributions correcting the dimagnetic terms were observed that when the effect of electron-positron rotations was included within RC-ESC approach. The results show that some overall shifts from HX to CH 3X is dominated by nonrelativistic effects.Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Ruiz De Azua, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2004info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_MeloJ Chem Phys 2004;121(14):6798-6808reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:43:05Zpaperaa:paper_00219606_v121_n14_p6798_MeloInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:43:07.048Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
spellingShingle Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
Melo, J.I.
Elimination of small component approach (ESC)
Magnetic molecular properties
Nuclear magnetic shielding
Random-phase approximation (RPA)
Approximation theory
Bromine compounds
Error correction
Fermi level
Iodine compounds
Kinetic energy
Magnetic fields
Magnetic moments
Mathematical operators
Paramagnetism
Technetium
Magnetic shielding
title_short Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_full Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_fullStr Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_full_unstemmed Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_sort Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
dc.creator.none.fl_str_mv Melo, J.I.
Ruiz De Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Provasi, P.F.
author Melo, J.I.
author_facet Melo, J.I.
Ruiz De Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Provasi, P.F.
author_role author
author2 Ruiz De Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Provasi, P.F.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Elimination of small component approach (ESC)
Magnetic molecular properties
Nuclear magnetic shielding
Random-phase approximation (RPA)
Approximation theory
Bromine compounds
Error correction
Fermi level
Iodine compounds
Kinetic energy
Magnetic fields
Magnetic moments
Mathematical operators
Paramagnetism
Technetium
Magnetic shielding
topic Elimination of small component approach (ESC)
Magnetic molecular properties
Nuclear magnetic shielding
Random-phase approximation (RPA)
Approximation theory
Bromine compounds
Error correction
Fermi level
Iodine compounds
Kinetic energy
Magnetic fields
Magnetic moments
Mathematical operators
Paramagnetism
Technetium
Magnetic shielding
dc.description.none.fl_txt_mv Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X, where X is either Br or I, were investigated using elimination of small component (ESC) approach. The values of σ(X) were found to affected by relativistic corrections. Large negative contributions correcting the dimagnetic terms were observed that when the effect of electron-positron rotations was included within RC-ESC approach. The results show that some overall shifts from HX to CH 3X is dominated by nonrelativistic effects.
Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ruiz De Azua, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X, where X is either Br or I, were investigated using elimination of small component (ESC) approach. The values of σ(X) were found to affected by relativistic corrections. Large negative contributions correcting the dimagnetic terms were observed that when the effect of electron-positron rotations was included within RC-ESC approach. The results show that some overall shifts from HX to CH 3X is dominated by nonrelativistic effects.
publishDate 2004
dc.date.none.fl_str_mv 2004
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/20.500.12110/paper_00219606_v121_n14_p6798_Melo
url http://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_Melo
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2004;121(14):6798-6808
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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score 13.070432

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