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dc.contributor.author
Aucar, Gustavo Adolfo
dc.contributor.author
Melo, Juan Ignacio
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Aucar, Ignacio Agustín
dc.contributor.author
Maldonado, Alejandro Fabián
dc.date.available
2017-12-04T17:29:22Z
dc.date.issued
2017-11-06
dc.identifier.citation
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
dc.identifier.issn
0020-7608
dc.identifier.uri
http://hdl.handle.net/11336/29575
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Response Properties
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Two-Component Method
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Nmr
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Spin-Rotation Tensor
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Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Foundations of the LRESC model for response properties and some applications
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-10-31T13:52:12Z
dc.identifier.eissn
1097-461X
dc.journal.volume
118
dc.journal.number
1
dc.journal.pagination
131-162
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Hoboken
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.journal.title
International Journal of Quantum Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/qua.25487
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.25487
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