Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential

A transformation of the transverse Coulomb vector potential was implemented to calculate magnetic shielding tensor via the random-phase approximation (RPA) within the framework of a 'parametric gauge'. The main features of our formulation are focused in the fact that even keeping unaltered...

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Publicado: 1999
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v241_n1_p1_Ferraro
http://hdl.handle.net/20.500.12110/paper_03010104_v241_n1_p1_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_03010104_v241_n1_p1_Ferraro2023-06-08T15:27:47Z Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential A transformation of the transverse Coulomb vector potential was implemented to calculate magnetic shielding tensor via the random-phase approximation (RPA) within the framework of a 'parametric gauge'. The main features of our formulation are focused in the fact that even keeping unaltered the expressions coming from the use of the Coulomb 'gauge' for the magnetic susceptibility tensor, it provides alternative ones for the nuclear magnetic shielding tensor. These new expressions depend on an arbitrary parameter and on the gradient electric field exerted by the electrons on the position of the nuclei, in an explicit manner. Sum rules for charge and current conservation and 'gauge' invariance are also derived. Near Hartee-Fock nuclear magnetic shielding tensors were evaluated for some small molecules: H2O, NH3 and CH4, and the fulfilment of a series of sum rules, which must be satisfied to guarantee gauge invariance of total, nuclear magnetic shielding tensors, were exploited to check the degree of confidence and, or, the advantages of the proposed gauge. 1999 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v241_n1_p1_Ferraro http://hdl.handle.net/20.500.12110/paper_03010104_v241_n1_p1_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 transformation of the transverse Coulomb vector potential was implemented to calculate magnetic shielding tensor via the random-phase approximation (RPA) within the framework of a 'parametric gauge'. The main features of our formulation are focused in the fact that even keeping unaltered the expressions coming from the use of the Coulomb 'gauge' for the magnetic susceptibility tensor, it provides alternative ones for the nuclear magnetic shielding tensor. These new expressions depend on an arbitrary parameter and on the gradient electric field exerted by the electrons on the position of the nuclei, in an explicit manner. Sum rules for charge and current conservation and 'gauge' invariance are also derived. Near Hartee-Fock nuclear magnetic shielding tensors were evaluated for some small molecules: H2O, NH3 and CH4, and the fulfilment of a series of sum rules, which must be satisfied to guarantee gauge invariance of total, nuclear magnetic shielding tensors, were exploited to check the degree of confidence and, or, the advantages of the proposed gauge.
title Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential
spellingShingle Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential
title_short Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential
title_full Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential
title_fullStr Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential
title_full_unstemmed Calculation of nuclear magnetic shielding using a parametric gauge for the vector potential
title_sort calculation of nuclear magnetic shielding using a parametric gauge for the vector potential
publishDate 1999
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v241_n1_p1_Ferraro
http://hdl.handle.net/20.500.12110/paper_03010104_v241_n1_p1_Ferraro
_version_ 1768544729259048960

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