Calculation of molecular magnetic properties within the Landau gauge

A theoretical procedure for calculating magnetic susceptibility and nuclear magnetic shieldings in molecules in the presence of a spatially uniform time-independent magnetic field, within the Landau gauge for the vector potential, is described. Sum rules for charge and current conservation and gauge...

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Autores principales: Ferraro, M.B., Herr, T.E., Lazzeretti, P., Malagoli, M., Zanasi, R.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10502947_v45_n9_p6272_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_10502947_v45_n9_p6272_Ferraro2023-10-03T15:58:54Z Calculation of molecular magnetic properties within the Landau gauge Ferraro, M.B. Herr, T.E. Lazzeretti, P. Malagoli, M. Zanasi, R. A theoretical procedure for calculating magnetic susceptibility and nuclear magnetic shieldings in molecules in the presence of a spatially uniform time-independent magnetic field, within the Landau gauge for the vector potential, is described. Sum rules for charge and current conservation and gauge invariance have been derived. A computational scheme based on the random-phase approximation has been used to calculate magnetic susceptibility and shielding tensors in the water molecule, adopting fairly flexible Gaussian basis sets of large size. The results show that very accurate molecular wave functions are needed to obtain paramagnetic contributions to the magnetic susceptibility of the same quality as those obtainable within the Coulomb gauge for the vector potential. The theoretical nuclear magnetic shielding tensors in the Landau gauge are characterized by the same quality as those in the Coulomb gauge. © 1992 The American Physical Society. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Herr, T.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10502947_v45_n9_p6272_Ferraro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description A theoretical procedure for calculating magnetic susceptibility and nuclear magnetic shieldings in molecules in the presence of a spatially uniform time-independent magnetic field, within the Landau gauge for the vector potential, is described. Sum rules for charge and current conservation and gauge invariance have been derived. A computational scheme based on the random-phase approximation has been used to calculate magnetic susceptibility and shielding tensors in the water molecule, adopting fairly flexible Gaussian basis sets of large size. The results show that very accurate molecular wave functions are needed to obtain paramagnetic contributions to the magnetic susceptibility of the same quality as those obtainable within the Coulomb gauge for the vector potential. The theoretical nuclear magnetic shielding tensors in the Landau gauge are characterized by the same quality as those in the Coulomb gauge. © 1992 The American Physical Society.
format JOUR
author Ferraro, M.B.
Herr, T.E.
Lazzeretti, P.
Malagoli, M.
Zanasi, R.
spellingShingle Ferraro, M.B.
Herr, T.E.
Lazzeretti, P.
Malagoli, M.
Zanasi, R.
Calculation of molecular magnetic properties within the Landau gauge
author_facet Ferraro, M.B.
Herr, T.E.
Lazzeretti, P.
Malagoli, M.
Zanasi, R.
author_sort Ferraro, M.B.
title Calculation of molecular magnetic properties within the Landau gauge
title_short Calculation of molecular magnetic properties within the Landau gauge
title_full Calculation of molecular magnetic properties within the Landau gauge
title_fullStr Calculation of molecular magnetic properties within the Landau gauge
title_full_unstemmed Calculation of molecular magnetic properties within the Landau gauge
title_sort calculation of molecular magnetic properties within the landau gauge
url http://hdl.handle.net/20.500.12110/paper_10502947_v45_n9_p6272_Ferraro
work_keys_str_mv AT ferraromb calculationofmolecularmagneticpropertieswithinthelandaugauge
AT herrte calculationofmolecularmagneticpropertieswithinthelandaugauge
AT lazzerettip calculationofmolecularmagneticpropertieswithinthelandaugauge
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