Theoretical study of the relativistic molecular rotational g-tensor

Autores
Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH+ (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH+ systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.
Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado E Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Instituto de Modelado E Innovación Tecnologica; Argentina
Fil: Gomez, Sergio Santiago. 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: Giribet, Claudia Gloria. 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
Fil: Ruiz de Azua, Martin Cesar. 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
Materia
RELATIVISTIC THEORY
ROTATIONAL G-TENSOR
QUANTUM CHEMISTRY
THEORETICAL CALCULATIONS
TENSOR METHODS
G-FACTOR
RELATIVISTIC CORRECTIONS
MAGNETIC SUSCEPTIBILITIES
ANGULAR MOMENTUM
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:11336/16186
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/16186
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the relativistic molecular rotational g-tensorAucar, Ignacio AgustínGomez, Sergio SantiagoGiribet, Claudia GloriaRuiz de Azua, Martin CesarRELATIVISTIC THEORYROTATIONAL G-TENSORQUANTUM CHEMISTRYTHEORETICAL CALCULATIONSTENSOR METHODSG-FACTORRELATIVISTIC CORRECTIONSMAGNETIC SUSCEPTIBILITIESANGULAR MOMENTUMhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH+ (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH+ systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado E Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Instituto de Modelado E Innovación Tecnologica; ArgentinaFil: Gomez, Sergio Santiago. 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: Giribet, Claudia Gloria. 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; ArgentinaFil: Ruiz de Azua, Martin Cesar. 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; ArgentinaAmerican Institute Of Physics2014-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/16186Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Theoretical study of the relativistic molecular rotational g-tensor; American Institute Of Physics; Journal Of Chemical Physics; 141; 19; 11-2014; 1-130021-96061089-7690enginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4901422info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4901422info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:31:06Zoai:ri.conicet.gov.ar:11336/16186instacron: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 10:31:06.87CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of the relativistic molecular rotational g-tensor
title Theoretical study of the relativistic molecular rotational g-tensor
spellingShingle Theoretical study of the relativistic molecular rotational g-tensor
Aucar, Ignacio Agustín
RELATIVISTIC THEORY
ROTATIONAL G-TENSOR
QUANTUM CHEMISTRY
THEORETICAL CALCULATIONS
TENSOR METHODS
G-FACTOR
RELATIVISTIC CORRECTIONS
MAGNETIC SUSCEPTIBILITIES
ANGULAR MOMENTUM
title_short Theoretical study of the relativistic molecular rotational g-tensor
title_full Theoretical study of the relativistic molecular rotational g-tensor
title_fullStr Theoretical study of the relativistic molecular rotational g-tensor
title_full_unstemmed Theoretical study of the relativistic molecular rotational g-tensor
title_sort Theoretical study of the relativistic molecular rotational g-tensor
dc.creator.none.fl_str_mv Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author Aucar, Ignacio Agustín
author_facet Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author_role author
author2 Gomez, Sergio Santiago
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author2_role author
author
author
dc.subject.none.fl_str_mv RELATIVISTIC THEORY
ROTATIONAL G-TENSOR
QUANTUM CHEMISTRY
THEORETICAL CALCULATIONS
TENSOR METHODS
G-FACTOR
RELATIVISTIC CORRECTIONS
MAGNETIC SUSCEPTIBILITIES
ANGULAR MOMENTUM
topic RELATIVISTIC THEORY
ROTATIONAL G-TENSOR
QUANTUM CHEMISTRY
THEORETICAL CALCULATIONS
TENSOR METHODS
G-FACTOR
RELATIVISTIC CORRECTIONS
MAGNETIC SUSCEPTIBILITIES
ANGULAR MOMENTUM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH+ (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH+ systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.
Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado E Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Instituto de Modelado E Innovación Tecnologica; Argentina
Fil: Gomez, Sergio Santiago. 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: Giribet, Claudia Gloria. 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
Fil: Ruiz de Azua, Martin Cesar. 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
description An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH+ (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH+ systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.
publishDate 2014
dc.date.none.fl_str_mv 2014-11
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/11336/16186
Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Theoretical study of the relativistic molecular rotational g-tensor; American Institute Of Physics; Journal Of Chemical Physics; 141; 19; 11-2014; 1-13
0021-9606
1089-7690
url http://hdl.handle.net/11336/16186
identifier_str_mv Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Theoretical study of the relativistic molecular rotational g-tensor; American Institute Of Physics; Journal Of Chemical Physics; 141; 19; 11-2014; 1-13
0021-9606
1089-7690
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4901422
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4901422
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
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 13.070432

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