Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei

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A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation tensor is formulated, considering a molecular Hamiltonian of relativistic electron...

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Autores principales: Aucar, I.A., Gómez, S.S., De Azúa, M.C.R., Giribet, C.G.
Formato: JOUR
Materias:
Born-Oppenheimer
Linear response
Molecular Hamiltonian
Molecular rotations
Nuclear magnetic shieldings
Perturbative expansion
Relativistic effects
Relativistic electron
Small components
Spectral parameters
Spin-rotations
Theoretical expression
Theoretical study
Magnetic shielding
Molecular dynamics
Stereochemistry
Tensors
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v136_n20_p_Aucar
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v136_n20_p_Aucar
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spelling todo:paper_00219606_v136_n20_p_Aucar2023-10-03T14:24:24Z Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei Aucar, I.A. Gómez, S.S. De Azúa, M.C.R. Giribet, C.G. Born-Oppenheimer Linear response Molecular Hamiltonian Molecular rotations Nuclear magnetic shieldings Perturbative expansion Relativistic effects Relativistic electron Small components Spectral parameters Spin-rotations Theoretical expression Theoretical study Magnetic shielding Molecular dynamics Stereochemistry Tensors A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation tensor is formulated, considering a molecular Hamiltonian of relativistic electrons and non-relativistic nuclei. Molecular rotation effects are introduced considering the terms of the Born-Oppenheimer decomposition, which couple the electrons and nuclei dynamics. The loss of the simple relation linking both spectral parameters in the non-relativistic formulation is further analyzed carrying out a perturbative expansion of relativistic effects by means of the linear response within the elimination of the small component approach. It is concluded that relativistic effects on the spin-rotation tensor are less important than those of the nuclear magnetic shielding tensor. © 2012 American Institute of Physics. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v136_n20_p_Aucar
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Born-Oppenheimer
Linear response
Molecular Hamiltonian
Molecular rotations
Nuclear magnetic shieldings
Perturbative expansion
Relativistic effects
Relativistic electron
Small components
Spectral parameters
Spin-rotations
Theoretical expression
Theoretical study
Magnetic shielding
Molecular dynamics
Stereochemistry
Tensors
spellingShingle Born-Oppenheimer
Linear response
Molecular Hamiltonian
Molecular rotations
Nuclear magnetic shieldings
Perturbative expansion
Relativistic effects
Relativistic electron
Small components
Spectral parameters
Spin-rotations
Theoretical expression
Theoretical study
Magnetic shielding
Molecular dynamics
Stereochemistry
Tensors
Aucar, I.A.
Gómez, S.S.
De Azúa, M.C.R.
Giribet, C.G.
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
topic_facet Born-Oppenheimer
Linear response
Molecular Hamiltonian
Molecular rotations
Nuclear magnetic shieldings
Perturbative expansion
Relativistic effects
Relativistic electron
Small components
Spectral parameters
Spin-rotations
Theoretical expression
Theoretical study
Magnetic shielding
Molecular dynamics
Stereochemistry
Tensors
description A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation tensor is formulated, considering a molecular Hamiltonian of relativistic electrons and non-relativistic nuclei. Molecular rotation effects are introduced considering the terms of the Born-Oppenheimer decomposition, which couple the electrons and nuclei dynamics. The loss of the simple relation linking both spectral parameters in the non-relativistic formulation is further analyzed carrying out a perturbative expansion of relativistic effects by means of the linear response within the elimination of the small component approach. It is concluded that relativistic effects on the spin-rotation tensor are less important than those of the nuclear magnetic shielding tensor. © 2012 American Institute of Physics.
format JOUR
author Aucar, I.A.
Gómez, S.S.
De Azúa, M.C.R.
Giribet, C.G.
author_facet Aucar, I.A.
Gómez, S.S.
De Azúa, M.C.R.
Giribet, C.G.
author_sort Aucar, I.A.
title Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
title_short Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
title_full Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
title_fullStr Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
title_full_unstemmed Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
title_sort theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
url http://hdl.handle.net/20.500.12110/paper_00219606_v136_n20_p_Aucar
work_keys_str_mv AT aucaria theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
AT gomezss theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
AT deazuamcr theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
AT giribetcg theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
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