Dependence of the shielding tensor with a proposed local gauge

A theoretical procedure for evaluating nuclear magnetic shielding and magnetic susceptibility tensors in molecules within a 'local gauge' transformation is presented. The main features of our formulation are centred on the fact that, even though the expressions resulting from the use of th...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Ferraro, Marta Beatriz, Caputo, María Cristina, Zitto, Miguel Eduardo
Publicado:	1998
Materias:	Gauge transformation Nuclear magnetic shielding
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v433_n1-3_p27_Ferraro http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p27_Ferraro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_01661280_v433_n1-3_p27_Ferraro
record_format	dspace
spelling	paper:paper_01661280_v433_n1-3_p27_Ferraro2023-06-08T15:15:19Z Dependence of the shielding tensor with a proposed local gauge Ferraro, Marta Beatriz Caputo, María Cristina Zitto, Miguel Eduardo Gauge transformation Nuclear magnetic shielding A theoretical procedure for evaluating nuclear magnetic shielding and magnetic susceptibility tensors in molecules within a 'local gauge' transformation is presented. The main features of our formulation are centred on the fact that, even though the expressions resulting from the use of the Coulomb 'gauge' for the magnetic susceptibility tensor remain unchanged, it provides alternative expressions for the nuclear magnetic shielding tensor. This new result may be considered as an advantage because it allows a dependence of the nuclear magnetic shielding tensor on the electric field and gradient field exerted by the electrons on the position of the nuclei to be shown in an explicit manner. Sum rules for charge and current conservation and 'gauge' invariance are also derived. Finally we mention that all these results are only valid for external uniform and time independent magnetic fields. © 1998 Elsevier Science B.V. All rights reserved. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Zitto, M.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1998 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v433_n1-3_p27_Ferraro http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p27_Ferraro
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 transformation Nuclear magnetic shielding
spellingShingle	Gauge transformation Nuclear magnetic shielding Ferraro, Marta Beatriz Caputo, María Cristina Zitto, Miguel Eduardo Dependence of the shielding tensor with a proposed local gauge
topic_facet	Gauge transformation Nuclear magnetic shielding
description	A theoretical procedure for evaluating nuclear magnetic shielding and magnetic susceptibility tensors in molecules within a 'local gauge' transformation is presented. The main features of our formulation are centred on the fact that, even though the expressions resulting from the use of the Coulomb 'gauge' for the magnetic susceptibility tensor remain unchanged, it provides alternative expressions for the nuclear magnetic shielding tensor. This new result may be considered as an advantage because it allows a dependence of the nuclear magnetic shielding tensor on the electric field and gradient field exerted by the electrons on the position of the nuclei to be shown in an explicit manner. Sum rules for charge and current conservation and 'gauge' invariance are also derived. Finally we mention that all these results are only valid for external uniform and time independent magnetic fields. © 1998 Elsevier Science B.V. All rights reserved.
author	Ferraro, Marta Beatriz Caputo, María Cristina Zitto, Miguel Eduardo
author_facet	Ferraro, Marta Beatriz Caputo, María Cristina Zitto, Miguel Eduardo
author_sort	Ferraro, Marta Beatriz
title	Dependence of the shielding tensor with a proposed local gauge
title_short	Dependence of the shielding tensor with a proposed local gauge
title_full	Dependence of the shielding tensor with a proposed local gauge
title_fullStr	Dependence of the shielding tensor with a proposed local gauge
title_full_unstemmed	Dependence of the shielding tensor with a proposed local gauge
title_sort	dependence of the shielding tensor with a proposed local gauge
publishDate	1998
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v433_n1-3_p27_Ferraro http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p27_Ferraro
work_keys_str_mv	AT ferraromartabeatriz dependenceoftheshieldingtensorwithaproposedlocalgauge AT caputomariacristina dependenceoftheshieldingtensorwithaproposedlocalgauge AT zittomigueleduardo dependenceoftheshieldingtensorwithaproposedlocalgauge
_version_	1768542121699049472

Dependence of the shielding tensor with a proposed local gauge

Ejemplares similares