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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Detalles Bibliográficos
Autores principales: Ferraro, Marta Beatriz, Herr, Tomás E.
Publicado: 1992
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v45_n9_p6272_Ferraro
http://hdl.handle.net/20.500.12110/paper_10502947_v45_n9_p6272_Ferraro
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10502947_v45_n9_p6272_Ferraro
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spelling paper:paper_10502947_v45_n9_p6272_Ferraro2023-06-08T16:01:36Z Calculation of molecular magnetic properties within the Landau gauge Ferraro, Marta Beatriz Herr, Tomás E. 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. 1992 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v45_n9_p6272_Ferraro 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.
author Ferraro, Marta Beatriz
Herr, Tomás E.
spellingShingle Ferraro, Marta Beatriz
Herr, Tomás E.
Calculation of molecular magnetic properties within the Landau gauge
author_facet Ferraro, Marta Beatriz
Herr, Tomás E.
author_sort Ferraro, Marta Beatriz
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
publishDate 1992
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v45_n9_p6272_Ferraro
http://hdl.handle.net/20.500.12110/paper_10502947_v45_n9_p6272_Ferraro
work_keys_str_mv AT ferraromartabeatriz calculationofmolecularmagneticpropertieswithinthelandaugauge
AT herrtomase calculationofmolecularmagneticpropertieswithinthelandaugauge
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