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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/29575
Ver los metadatos del registro completo
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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 |
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info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
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openAccess |
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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 |
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Wiley |
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