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

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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Autor principal:	Giribet, Claudia Gloria
Publicado:	2012
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:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v136_n20_p_Aucar 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	paper:paper_00219606_v136_n20_p_Aucar
record_format	dspace
spelling	paper:paper_00219606_v136_n20_p_Aucar2023-06-08T14:44:21Z Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei Giribet, Claudia Gloria 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. 2012 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v136_n20_p_Aucar 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 Giribet, Claudia Gloria 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.
author	Giribet, Claudia Gloria
author_facet	Giribet, Claudia Gloria
author_sort	Giribet, Claudia Gloria
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
publishDate	2012
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v136_n20_p_Aucar http://hdl.handle.net/20.500.12110/paper_00219606_v136_n20_p_Aucar
work_keys_str_mv	AT giribetclaudiagloria theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
_version_	1768542349224312832

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

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