Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules

The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules in the presence of a spatially uniform time-independent magnetic field have been calculated within the Landau gauge for the vector potential. The random-phase approximation has been used, adopting fl...

Descripción completa

Detalles Bibliográficos
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_00219606_v98_n5_p4030_Ferraro
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v98_n5_p4030_Ferraro
record_format dspace
spelling todo:paper_00219606_v98_n5_p4030_Ferraro2023-10-03T14:24:50Z Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules Ferraro, M.B. Herr, T.E. Lazzeretti, P. Malagoli, M. Zanasi, R. The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules in the presence of a spatially uniform time-independent magnetic field have been calculated within the Landau gauge for the vector potential. The random-phase approximation has been used, adopting flexible Gaussian basis sets of large size. Magnetic susceptibilities are quite harder to evaluate accurately in the Landau gauge than in Coulomb gauge. Calculated nuclear magnetic shieldings are close to the Hartree-Fock limit. Sum rules for charge conservation and origin independence of magnetic susceptibility and nuclear magnetic shieldings are fairly well satisfied by basis sets of extended size. © 1993 American Institute of Physics. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v98_n5_p4030_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 The magnetic susceptibility and the nuclear magnetic shielding tensors of HF, NH3, and CH4 molecules in the presence of a spatially uniform time-independent magnetic field have been calculated within the Landau gauge for the vector potential. The random-phase approximation has been used, adopting flexible Gaussian basis sets of large size. Magnetic susceptibilities are quite harder to evaluate accurately in the Landau gauge than in Coulomb gauge. Calculated nuclear magnetic shieldings are close to the Hartree-Fock limit. Sum rules for charge conservation and origin independence of magnetic susceptibility and nuclear magnetic shieldings are fairly well satisfied by basis sets of extended size. © 1993 American Institute of Physics.
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 in hydrogen fluoride, ammonia, and methane molecules
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 in hydrogen fluoride, ammonia, and methane molecules
title_short Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules
title_full Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules
title_fullStr Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules
title_full_unstemmed Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules
title_sort calculation of molecular magnetic properties within the landau gauge in hydrogen fluoride, ammonia, and methane molecules
url http://hdl.handle.net/20.500.12110/paper_00219606_v98_n5_p4030_Ferraro
work_keys_str_mv AT ferraromb calculationofmolecularmagneticpropertieswithinthelandaugaugeinhydrogenfluorideammoniaandmethanemolecules
AT herrte calculationofmolecularmagneticpropertieswithinthelandaugaugeinhydrogenfluorideammoniaandmethanemolecules
AT lazzerettip calculationofmolecularmagneticpropertieswithinthelandaugaugeinhydrogenfluorideammoniaandmethanemolecules
AT malagolim calculationofmolecularmagneticpropertieswithinthelandaugaugeinhydrogenfluorideammoniaandmethanemolecules
AT zanasir calculationofmolecularmagneticpropertieswithinthelandaugaugeinhydrogenfluorideammoniaandmethanemolecules
_version_ 1807323756538888192

Ejemplares similares