Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators

In this work relativistic corrections to the magnetic shielding constant (σM), which arise from scalar field-dependent operators (both linear and bilinear), are calculated and decomposed into contributions from molecular orbitals (MOs). Numerical results for the magnetic shielding constant of the he...

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Autores principales: Ruiz De Azúa, M.C., Melo, J.I., Giribet, C.G.
Formato: JOUR
Materias:
Atomic physics
Electrons
Magnetic shielding
Mathematical operators
Molecular orientation
Nuclear magnetic resonance spectroscopy
Perturbation techniques
Quantum theory
Tensors
Heavy nucleus
Scalar field dependent operators
Valence electrons
Relativity
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00268976_v101_n20_p3103_RuizDeAzua
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00268976_v101_n20_p3103_RuizDeAzua
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spelling todo:paper_00268976_v101_n20_p3103_RuizDeAzua2023-10-03T14:37:15Z Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators Ruiz De Azúa, M.C. Melo, J.I. Giribet, C.G. Atomic physics Electrons Magnetic shielding Mathematical operators Molecular orientation Nuclear magnetic resonance spectroscopy Perturbation techniques Quantum theory Tensors Heavy nucleus Scalar field dependent operators Valence electrons Relativity In this work relativistic corrections to the magnetic shielding constant (σM), which arise from scalar field-dependent operators (both linear and bilinear), are calculated and decomposed into contributions from molecular orbitals (MOs). Numerical results for the magnetic shielding constant of the heavy nucleus X in closed shell atomic ions X- and HX compounds (X = F, Cl, Br, I) are presented. The relative importance of inner-shell and valence electrons in the definition of each one of these terms is thus assessed and its relation with their sensitivity to changes in a chemical environment is discussed. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00268976_v101_n20_p3103_RuizDeAzua
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Atomic physics
Electrons
Magnetic shielding
Mathematical operators
Molecular orientation
Nuclear magnetic resonance spectroscopy
Perturbation techniques
Quantum theory
Tensors
Heavy nucleus
Scalar field dependent operators
Valence electrons
Relativity
spellingShingle Atomic physics
Electrons
Magnetic shielding
Mathematical operators
Molecular orientation
Nuclear magnetic resonance spectroscopy
Perturbation techniques
Quantum theory
Tensors
Heavy nucleus
Scalar field dependent operators
Valence electrons
Relativity
Ruiz De Azúa, M.C.
Melo, J.I.
Giribet, C.G.
Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
topic_facet Atomic physics
Electrons
Magnetic shielding
Mathematical operators
Molecular orientation
Nuclear magnetic resonance spectroscopy
Perturbation techniques
Quantum theory
Tensors
Heavy nucleus
Scalar field dependent operators
Valence electrons
Relativity
description In this work relativistic corrections to the magnetic shielding constant (σM), which arise from scalar field-dependent operators (both linear and bilinear), are calculated and decomposed into contributions from molecular orbitals (MOs). Numerical results for the magnetic shielding constant of the heavy nucleus X in closed shell atomic ions X- and HX compounds (X = F, Cl, Br, I) are presented. The relative importance of inner-shell and valence electrons in the definition of each one of these terms is thus assessed and its relation with their sensitivity to changes in a chemical environment is discussed.
format JOUR
author Ruiz De Azúa, M.C.
Melo, J.I.
Giribet, C.G.
author_facet Ruiz De Azúa, M.C.
Melo, J.I.
Giribet, C.G.
author_sort Ruiz De Azúa, M.C.
title Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
title_short Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
title_full Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
title_fullStr Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
title_full_unstemmed Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
title_sort orbital contributions to relativistic corrections of the nmr nuclear magnetic shielding tensor originated in scalar field-dependent operators
url http://hdl.handle.net/20.500.12110/paper_00268976_v101_n20_p3103_RuizDeAzua
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AT meloji orbitalcontributionstorelativisticcorrectionsofthenmrnuclearmagneticshieldingtensororiginatedinscalarfielddependentoperators
AT giribetcg orbitalcontributionstorelativisticcorrectionsofthenmrnuclearmagneticshieldingtensororiginatedinscalarfielddependentoperators
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