Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals

We have calculated the relativistic corrections to the diamagnetic term of the nuclear magnetic shielding constants for a series of molecules containing heavy atoms. An analysis of the contributions from localized orbitals is performed. We establish quantitatively the relative importance of inner co...

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Detalles Bibliográficos
Autores principales:	Gómez, S.S., Melo, J.I., Romero, R.H., Aucar, G.A., De Azúa, M.R.
Formato:	JOUR
Materias:	Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v122_n6_p_Gomez
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_00219606_v122_n6_p_Gomez
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spelling	todo:paper_00219606_v122_n6_p_Gomez2023-10-03T14:24:06Z Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals Gómez, S.S. Melo, J.I. Romero, R.H. Aucar, G.A. De Azúa, M.R. Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding We have calculated the relativistic corrections to the diamagnetic term of the nuclear magnetic shielding constants for a series of molecules containing heavy atoms. An analysis of the contributions from localized orbitals is performed. We establish quantitatively the relative importance of inner core and valence shell molecular orbitals in each correcting term. Contributions from the latter are much less important than those from the former. The calculated values of the correction σ L-PSO, first derived within the linear response elimination of small component formalism, show a power-law dependence on the nuclear charge ∼Z 3.5, in contrast with the ∼Z 3.1 behavior of the mass-velocity external-field correction to the paramagnetic term previously reported. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v122_n6_p_Gomez
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding
spellingShingle	Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding Gómez, S.S. Melo, J.I. Romero, R.H. Aucar, G.A. De Azúa, M.R. Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
topic_facet	Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding
description	We have calculated the relativistic corrections to the diamagnetic term of the nuclear magnetic shielding constants for a series of molecules containing heavy atoms. An analysis of the contributions from localized orbitals is performed. We establish quantitatively the relative importance of inner core and valence shell molecular orbitals in each correcting term. Contributions from the latter are much less important than those from the former. The calculated values of the correction σ L-PSO, first derived within the linear response elimination of small component formalism, show a power-law dependence on the nuclear charge ∼Z 3.5, in contrast with the ∼Z 3.1 behavior of the mass-velocity external-field correction to the paramagnetic term previously reported.
format	JOUR
author	Gómez, S.S. Melo, J.I. Romero, R.H. Aucar, G.A. De Azúa, M.R.
author_facet	Gómez, S.S. Melo, J.I. Romero, R.H. Aucar, G.A. De Azúa, M.R.
author_sort	Gómez, S.S.
title	Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
title_short	Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
title_full	Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
title_fullStr	Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
title_full_unstemmed	Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
title_sort	relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: analysis of contributions from localized orbitals
url	http://hdl.handle.net/20.500.12110/paper_00219606_v122_n6_p_Gomez
work_keys_str_mv	AT gomezss relativisticcorrectionstothediamagnetictermofthenuclearmagneticshieldinganalysisofcontributionsfromlocalizedorbitals AT meloji relativisticcorrectionstothediamagnetictermofthenuclearmagneticshieldinganalysisofcontributionsfromlocalizedorbitals AT romerorh relativisticcorrectionstothediamagnetictermofthenuclearmagneticshieldinganalysisofcontributionsfromlocalizedorbitals AT aucarga relativisticcorrectionstothediamagnetictermofthenuclearmagneticshieldinganalysisofcontributionsfromlocalizedorbitals AT deazuamr relativisticcorrectionstothediamagnetictermofthenuclearmagneticshieldinganalysisofcontributionsfromlocalizedorbitals
_version_	1782029778907299840

Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals

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