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

Mostrar todas las versiones(3)

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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Aucar, I.A., Gómez, S.S., De Azúa, M.C.R., Giribet, C.G.
Formato: Artículo publishedVersion
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:http://hdl.handle.net/20.500.12110/paper_00219606_v136_n20_p_Aucar
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v136_n20_p_Aucar_oai
Aporte de:
Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires
id I28-R145-paper_00219606_v136_n20_p_Aucar_oai
record_format dspace
spelling I28-R145-paper_00219606_v136_n20_p_Aucar_oai2024-08-16 Aucar, I.A. Gómez, S.S. De Azúa, M.C.R. Giribet, C.G. 2012 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v136_n20_p_Aucar info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2012;136(20) 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 Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v136_n20_p_Aucar_oai
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-145
collection Repositorio Digital de la Universidad de Buenos Aires (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 Artículo
Artículo
publishedVersion
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
publishDate 2012
url http://hdl.handle.net/20.500.12110/paper_00219606_v136_n20_p_Aucar
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v136_n20_p_Aucar_oai
work_keys_str_mv AT aucaria theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
AT gomezss theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
AT deazuamcr theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
AT giribetcg theoreticalstudyofthenuclearspinmolecularrotationcouplingforrelativisticelectronsandnonrelativisticnuclei
_version_ 1809356785010606080

Ejemplares similares