Foundations of the LRESC model for response properties and some applications

Autores
Aucar, Gustavo Adolfo; Melo, Juan Ignacio; Aucar, Ignacio Agustín; Maldonado, Alejandro Fabián
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Accurate calculations of some response properties, like the NMR spectroscopic parameters, are quite exigent for the theoretical quantum chemistry models together with the computational codes that are written from them. They need to include a very good description of the electronic density in regions close to the nuclei. When heavy-atom containing systems are studied, those requirements become even higher. Given that relativistic effects must be included in one way or another on the calculation of response properties of heavy-atoms and heavy-atom containing molecules, different schemes were developed during the past decades to include them in as good as possible way. There are some four-component models, which include relativistic effects in a very compact way, though calculations have large time-consumption; one also needs to deal with new and unusual four-component operators. There are also two-component models, which in general may be less accurate, though their application to property calculations on medium-size and large-size molecules are feasible, and they maintain the application of usual operators. In this review we give the fundamentals of the two-component linear response elimination of small component formalism, LRESC, together with some applications to few selected response properties. New physical insights do appear when the LRESC model is used to analyze the effect of the environment on magnetic shieldings, and when one search for the relativistic extension of well-known non relativistic relationships like Flygare's relation among the NMR magnetic shielding and the nuclear spin-rotation constant. A similar relationship is found for the g-tensor and the susceptibility tensor.
Fil: Aucar, Gustavo Adolfo. 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: 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
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: Maldonado, Alejandro Fabián. 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
Materia
Response Properties
Two-Component Method
Nmr
Spin-Rotation Tensor
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:11336/29575

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network_name_str CONICET Digital (CONICET)
spelling Foundations of the LRESC model for response properties and some applicationsAucar, Gustavo AdolfoMelo, Juan IgnacioAucar, Ignacio AgustínMaldonado, Alejandro FabiánResponse PropertiesTwo-Component MethodNmrSpin-Rotation Tensorhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Accurate calculations of some response properties, like the NMR spectroscopic parameters, are quite exigent for the theoretical quantum chemistry models together with the computational codes that are written from them. They need to include a very good description of the electronic density in regions close to the nuclei. When heavy-atom containing systems are studied, those requirements become even higher. Given that relativistic effects must be included in one way or another on the calculation of response properties of heavy-atoms and heavy-atom containing molecules, different schemes were developed during the past decades to include them in as good as possible way. There are some four-component models, which include relativistic effects in a very compact way, though calculations have large time-consumption; one also needs to deal with new and unusual four-component operators. There are also two-component models, which in general may be less accurate, though their application to property calculations on medium-size and large-size molecules are feasible, and they maintain the application of usual operators. In this review we give the fundamentals of the two-component linear response elimination of small component formalism, LRESC, together with some applications to few selected response properties. New physical insights do appear when the LRESC model is used to analyze the effect of the environment on magnetic shieldings, and when one search for the relativistic extension of well-known non relativistic relationships like Flygare's relation among the NMR magnetic shielding and the nuclear spin-rotation constant. A similar relationship is found for the g-tensor and the susceptibility tensor.Fil: Aucar, Gustavo Adolfo. 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: 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; 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: Maldonado, Alejandro Fabián. 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; ArgentinaWiley2017-11-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/29575Aucar, Gustavo Adolfo; Melo, Juan Ignacio; Aucar, Ignacio Agustín; Maldonado, Alejandro Fabián; Foundations of the LRESC model for response properties and some applications; Wiley; International Journal of Quantum Chemistry; 118; 1; 6-11-2017; 131-1620020-76081097-461XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/qua.25487info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.25487info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:51:42Zoai:ri.conicet.gov.ar:11336/29575instacron: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 09:51:43.18CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Foundations of the LRESC model for response properties and some applications
title Foundations of the LRESC model for response properties and some applications
spellingShingle Foundations of the LRESC model for response properties and some applications
Aucar, Gustavo Adolfo
Response Properties
Two-Component Method
Nmr
Spin-Rotation Tensor
title_short Foundations of the LRESC model for response properties and some applications
title_full Foundations of the LRESC model for response properties and some applications
title_fullStr Foundations of the LRESC model for response properties and some applications
title_full_unstemmed Foundations of the LRESC model for response properties and some applications
title_sort Foundations of the LRESC model for response properties and some applications
dc.creator.none.fl_str_mv Aucar, Gustavo Adolfo
Melo, Juan Ignacio
Aucar, Ignacio Agustín
Maldonado, Alejandro Fabián
author Aucar, Gustavo Adolfo
author_facet Aucar, Gustavo Adolfo
Melo, Juan Ignacio
Aucar, Ignacio Agustín
Maldonado, Alejandro Fabián
author_role author
author2 Melo, Juan Ignacio
Aucar, Ignacio Agustín
Maldonado, Alejandro Fabián
author2_role author
author
author
dc.subject.none.fl_str_mv Response Properties
Two-Component Method
Nmr
Spin-Rotation Tensor
topic Response Properties
Two-Component Method
Nmr
Spin-Rotation Tensor
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Accurate calculations of some response properties, like the NMR spectroscopic parameters, are quite exigent for the theoretical quantum chemistry models together with the computational codes that are written from them. They need to include a very good description of the electronic density in regions close to the nuclei. When heavy-atom containing systems are studied, those requirements become even higher. Given that relativistic effects must be included in one way or another on the calculation of response properties of heavy-atoms and heavy-atom containing molecules, different schemes were developed during the past decades to include them in as good as possible way. There are some four-component models, which include relativistic effects in a very compact way, though calculations have large time-consumption; one also needs to deal with new and unusual four-component operators. There are also two-component models, which in general may be less accurate, though their application to property calculations on medium-size and large-size molecules are feasible, and they maintain the application of usual operators. In this review we give the fundamentals of the two-component linear response elimination of small component formalism, LRESC, together with some applications to few selected response properties. New physical insights do appear when the LRESC model is used to analyze the effect of the environment on magnetic shieldings, and when one search for the relativistic extension of well-known non relativistic relationships like Flygare's relation among the NMR magnetic shielding and the nuclear spin-rotation constant. A similar relationship is found for the g-tensor and the susceptibility tensor.
Fil: Aucar, Gustavo Adolfo. 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: 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
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: Maldonado, Alejandro Fabián. 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
description Accurate calculations of some response properties, like the NMR spectroscopic parameters, are quite exigent for the theoretical quantum chemistry models together with the computational codes that are written from them. They need to include a very good description of the electronic density in regions close to the nuclei. When heavy-atom containing systems are studied, those requirements become even higher. Given that relativistic effects must be included in one way or another on the calculation of response properties of heavy-atoms and heavy-atom containing molecules, different schemes were developed during the past decades to include them in as good as possible way. There are some four-component models, which include relativistic effects in a very compact way, though calculations have large time-consumption; one also needs to deal with new and unusual four-component operators. There are also two-component models, which in general may be less accurate, though their application to property calculations on medium-size and large-size molecules are feasible, and they maintain the application of usual operators. In this review we give the fundamentals of the two-component linear response elimination of small component formalism, LRESC, together with some applications to few selected response properties. New physical insights do appear when the LRESC model is used to analyze the effect of the environment on magnetic shieldings, and when one search for the relativistic extension of well-known non relativistic relationships like Flygare's relation among the NMR magnetic shielding and the nuclear spin-rotation constant. A similar relationship is found for the g-tensor and the susceptibility tensor.
publishDate 2017
dc.date.none.fl_str_mv 2017-11-06
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/11336/29575
Aucar, Gustavo Adolfo; Melo, Juan Ignacio; Aucar, Ignacio Agustín; Maldonado, Alejandro Fabián; Foundations of the LRESC model for response properties and some applications; Wiley; International Journal of Quantum Chemistry; 118; 1; 6-11-2017; 131-162
0020-7608
1097-461X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/29575
identifier_str_mv Aucar, Gustavo Adolfo; Melo, Juan Ignacio; Aucar, Ignacio Agustín; Maldonado, Alejandro Fabián; Foundations of the LRESC model for response properties and some applications; Wiley; International Journal of Quantum Chemistry; 118; 1; 6-11-2017; 131-162
0020-7608
1097-461X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.25487
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.25487
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
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
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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