Theoretical study of the relativistic molecular rotational g-tensor

Autores
Ruiz de Azua, Martín César; Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria
Año de publicación
2014
Idioma
inglés
Tipo de recurso
documento de conferencia
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, including electron-nucleus Breit interaction effects. 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 (LRESC) 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 DFT 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 IH, IF and XeH + systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.
Fil: Ruiz de Azua, Martín César. 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: 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 Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; 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 Tecnológica; 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
11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics
Smolenice
Eslovaquia
Slovak Academy of Sciences
Comenius University in Bratislava
Slovak University of Technology in Bratislava
Materia
G-TENSOR
RELATIVISTIC EFFECTS
QUANTUM CHEMISTRY
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:11336/198057
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/198057
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the relativistic molecular rotational g-tensorRuiz de Azua, Martín CésarAucar, Ignacio AgustínGomez, Sergio SantiagoGiribet, Claudia GloriaG-TENSORRELATIVISTIC EFFECTSQUANTUM CHEMISTRYhttps://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, including electron-nucleus Breit interaction effects. 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 (LRESC) 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 DFT 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 IH, IF and XeH + systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.Fil: Ruiz de Azua, Martín César. 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: 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 Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; 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 Tecnológica; 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; Argentina11th International Conference on Relativistic Effects in Heavy-Element Chemistry and PhysicsSmoleniceEslovaquiaSlovak Academy of SciencesComenius University in BratislavaSlovak University of Technology in BratislavaSlovak Academy of Sciences2014info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjectConferenciaBookhttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/198057Theoretical study of the relativistic molecular rotational g-tensor; 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics; Smolenice; Eslovaquia; 2014; 12-12978-80-971648-1-2CONICET DigitalCONICETengInternacionalinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:39:30Zoai:ri.conicet.gov.ar:11336/198057instacron: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 09:39:30.874CONICET 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
Ruiz de Azua, Martín César
G-TENSOR
RELATIVISTIC EFFECTS
QUANTUM CHEMISTRY
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 Ruiz de Azua, Martín César
Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Giribet, Claudia Gloria
author Ruiz de Azua, Martín César
author_facet Ruiz de Azua, Martín César
Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Giribet, Claudia Gloria
author_role author
author2 Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Giribet, Claudia Gloria
author2_role author
author
author
dc.subject.none.fl_str_mv G-TENSOR
RELATIVISTIC EFFECTS
QUANTUM CHEMISTRY
topic G-TENSOR
RELATIVISTIC EFFECTS
QUANTUM CHEMISTRY
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, including electron-nucleus Breit interaction effects. 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 (LRESC) 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 DFT 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 IH, IF and XeH + systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.
Fil: Ruiz de Azua, Martín César. 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: 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 Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; 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 Tecnológica; 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
11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics
Smolenice
Eslovaquia
Slovak Academy of Sciences
Comenius University in Bratislava
Slovak University of Technology in Bratislava
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, including electron-nucleus Breit interaction effects. 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 (LRESC) 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 DFT 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 IH, 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
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/conferenceObject
Conferencia
Book
http://purl.org/coar/resource_type/c_5794
info:ar-repo/semantics/documentoDeConferencia
status_str publishedVersion
format conferenceObject
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/198057
Theoretical study of the relativistic molecular rotational g-tensor; 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics; Smolenice; Eslovaquia; 2014; 12-12
978-80-971648-1-2
CONICET Digital
CONICET
url http://hdl.handle.net/11336/198057
identifier_str_mv Theoretical study of the relativistic molecular rotational g-tensor; 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics; Smolenice; Eslovaquia; 2014; 12-12
978-80-971648-1-2
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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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.coverage.none.fl_str_mv Internacional
dc.publisher.none.fl_str_mv Slovak Academy of Sciences
publisher.none.fl_str_mv Slovak Academy of Sciences
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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