Relativistic effects on the nuclear magnetic shielding tensor

Autores
Melo, J.I.; Ruiz de Azua, M.C.; Giribet, C.G.; Aucar, G.A.; Romero, R.H.
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component expression as a power series in c-1. All formal expressions are retained, without neglecting any terms in the intermediate steps of the derivation.
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 2003;118(2):471-486
Materia
Approximation theory
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
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_v118_n2_p471_Melo
Acceder
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oai_identifier_str paperaa:paper_00219606_v118_n2_p471_Melo
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Relativistic effects on the nuclear magnetic shielding tensorMelo, J.I.Ruiz de Azua, M.C.Giribet, C.G.Aucar, G.A.Romero, R.H.Approximation theoryDifferential equationsEigenvalues and eigenfunctionsGround stateHamiltoniansMagnetic shieldingMatrix algebraState space methodsTensorsCoulomb and Breit two-body interaction operatorsFermi contactMagnetic molecular propertiesMagnetic potentialNo-pair approximationNuclear magnetic shielding tensorSchrodinger molecular energySpin-other orbit interactionsPerturbation techniquesA two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component expression as a power series in c-1. All formal expressions are retained, without neglecting any terms in the intermediate steps of the derivation.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.2003info: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_v118_n2_p471_MeloJ Chem Phys 2003;118(2):471-486reponame: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/ar2025-09-29T13:42:55Zpaperaa:paper_00219606_v118_n2_p471_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 13:42:56.255Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
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, J.I.
Approximation theory
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
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, J.I.
Ruiz de Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Romero, R.H.
author Melo, J.I.
author_facet Melo, J.I.
Ruiz de Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Romero, R.H.
author_role author
author2 Ruiz de Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Romero, R.H.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Approximation theory
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
topic Approximation theory
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
dc.description.none.fl_txt_mv A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component expression as a power series in c-1. All formal expressions are retained, without neglecting any terms in the intermediate steps of the derivation.
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 A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component expression as a power series in c-1. All formal expressions are retained, without neglecting any terms in the intermediate steps of the derivation.
publishDate 2003
dc.date.none.fl_str_mv 2003
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_v118_n2_p471_Melo
url http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_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 2003;118(2):471-486
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
_version_ 1844618735142305792
score 13.070432

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