Description of the gauge invariance of molecular magnetic properties of the SF6 molecule

Ab initio calculations of the magnetic susceptibility and the nuclear magnetic shielding tensor for the SF6 molecule are reported here. Their dependence on the choice of gauge for the vector potential, which describes the external magnetic field, is discussed. The required invariance of molecular ma...

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Detalles Bibliográficos
Autores principales: Caputo, M.C., Ferraro, M.B.
Formato: JOUR
Materias:
Gauge invariance
Magnetic shielding tensor
Magnetic susceptibility
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v364_n1_p69_Caputo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01661280_v364_n1_p69_Caputo
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spelling todo:paper_01661280_v364_n1_p69_Caputo2023-10-03T15:03:23Z Description of the gauge invariance of molecular magnetic properties of the SF6 molecule Caputo, M.C. Ferraro, M.B. Gauge invariance Magnetic shielding tensor Magnetic susceptibility Ab initio calculations of the magnetic susceptibility and the nuclear magnetic shielding tensor for the SF6 molecule are reported here. Their dependence on the choice of gauge for the vector potential, which describes the external magnetic field, is discussed. The required invariance of molecular magnetic properties depends on the fulfillment of very general gauge-invariance sum rules and on the quality of the basis set employed. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v364_n1_p69_Caputo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Gauge invariance
Magnetic shielding tensor
Magnetic susceptibility
spellingShingle Gauge invariance
Magnetic shielding tensor
Magnetic susceptibility
Caputo, M.C.
Ferraro, M.B.
Description of the gauge invariance of molecular magnetic properties of the SF6 molecule
topic_facet Gauge invariance
Magnetic shielding tensor
Magnetic susceptibility
description Ab initio calculations of the magnetic susceptibility and the nuclear magnetic shielding tensor for the SF6 molecule are reported here. Their dependence on the choice of gauge for the vector potential, which describes the external magnetic field, is discussed. The required invariance of molecular magnetic properties depends on the fulfillment of very general gauge-invariance sum rules and on the quality of the basis set employed.
format JOUR
author Caputo, M.C.
Ferraro, M.B.
author_facet Caputo, M.C.
Ferraro, M.B.
author_sort Caputo, M.C.
title Description of the gauge invariance of molecular magnetic properties of the SF6 molecule
title_short Description of the gauge invariance of molecular magnetic properties of the SF6 molecule
title_full Description of the gauge invariance of molecular magnetic properties of the SF6 molecule
title_fullStr Description of the gauge invariance of molecular magnetic properties of the SF6 molecule
title_full_unstemmed Description of the gauge invariance of molecular magnetic properties of the SF6 molecule
title_sort description of the gauge invariance of molecular magnetic properties of the sf6 molecule
url http://hdl.handle.net/20.500.12110/paper_01661280_v364_n1_p69_Caputo
work_keys_str_mv AT caputomc descriptionofthegaugeinvarianceofmolecularmagneticpropertiesofthesf6molecule
AT ferraromb descriptionofthegaugeinvarianceofmolecularmagneticpropertiesofthesf6molecule
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