Conditions for invariance of molecular magnetic properties in Landau gauge transformations

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General constraints for invariance of magnetic properties in a gauge transformation are analyzed. Sum rules relative to the transformation from Coulomb to Landau gauges are examined in particular. Numerical tests for hydrogen fluoride, water, ammonia, and methane molecule have been carried out in la...

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Autores principales: Lazzeretti, P., Malagoli, M., Zanasi, R., Caputo, M.C., Ferraro, M.B.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 1995
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v103_n5_p1852_Lazzeretti
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v103_n5_p1852_Lazzeretti2023-06-12T16:43:04Z Conditions for invariance of molecular magnetic properties in Landau gauge transformations The Journal of Chemical Physics 1995;103(5):1852-1859 Lazzeretti, P. Malagoli, M. Zanasi, R. Caputo, M.C. Ferraro, M.B. General constraints for invariance of magnetic properties in a gauge transformation are analyzed. Sum rules relative to the transformation from Coulomb to Landau gauges are examined in particular. Numerical tests for hydrogen fluoride, water, ammonia, and methane molecule have been carried out in large basis set calculations, using random-phase approximation. The conditions for invariance are severe conditions for accuracy of variational molecular wave functions. © 1995 American Institute of Physics. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1995 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v103_n5_p1852_Lazzeretti
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
description General constraints for invariance of magnetic properties in a gauge transformation are analyzed. Sum rules relative to the transformation from Coulomb to Landau gauges are examined in particular. Numerical tests for hydrogen fluoride, water, ammonia, and methane molecule have been carried out in large basis set calculations, using random-phase approximation. The conditions for invariance are severe conditions for accuracy of variational molecular wave functions. © 1995 American Institute of Physics.
format Artículo
Artículo
publishedVersion
author Lazzeretti, P.
Malagoli, M.
Zanasi, R.
Caputo, M.C.
Ferraro, M.B.
spellingShingle Lazzeretti, P.
Malagoli, M.
Zanasi, R.
Caputo, M.C.
Ferraro, M.B.
Conditions for invariance of molecular magnetic properties in Landau gauge transformations
author_facet Lazzeretti, P.
Malagoli, M.
Zanasi, R.
Caputo, M.C.
Ferraro, M.B.
author_sort Lazzeretti, P.
title Conditions for invariance of molecular magnetic properties in Landau gauge transformations
title_short Conditions for invariance of molecular magnetic properties in Landau gauge transformations
title_full Conditions for invariance of molecular magnetic properties in Landau gauge transformations
title_fullStr Conditions for invariance of molecular magnetic properties in Landau gauge transformations
title_full_unstemmed Conditions for invariance of molecular magnetic properties in Landau gauge transformations
title_sort conditions for invariance of molecular magnetic properties in landau gauge transformations
publishDate 1995
url http://hdl.handle.net/20.500.12110/paper_00219606_v103_n5_p1852_Lazzeretti
work_keys_str_mv AT lazzerettip conditionsforinvarianceofmolecularmagneticpropertiesinlandaugaugetransformations
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AT zanasir conditionsforinvarianceofmolecularmagneticpropertiesinlandaugaugetransformations
AT caputomc conditionsforinvarianceofmolecularmagneticpropertiesinlandaugaugetransformations
AT ferraromb conditionsforinvarianceofmolecularmagneticpropertiesinlandaugaugetransformations
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