Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor

In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electron-nucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit in...

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Publicado:	2013
Materias:	Breit interaction Leading orders Numerical calculation Relativistic correction Relativistic effects Relativistic theory Second-order expressions Theoretical study Electrons Spin dynamics Tensors
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v139_n9_p_Aucar http://hdl.handle.net/20.500.12110/paper_00219606_v139_n9_p_Aucar
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00219606_v139_n9_p_Aucar
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spelling	paper:paper_00219606_v139_n9_p_Aucar2023-06-08T14:44:24Z Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor Breit interaction Leading orders Numerical calculation Relativistic correction Relativistic effects Relativistic theory Second-order expressions Theoretical study Electrons Spin dynamics Tensors In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electron-nucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)]10.1063/1.4796461, and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected. © 2013 AIP Publishing LLC. 2013 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v139_n9_p_Aucar http://hdl.handle.net/20.500.12110/paper_00219606_v139_n9_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	Breit interaction Leading orders Numerical calculation Relativistic correction Relativistic effects Relativistic theory Second-order expressions Theoretical study Electrons Spin dynamics Tensors
spellingShingle	Breit interaction Leading orders Numerical calculation Relativistic correction Relativistic effects Relativistic theory Second-order expressions Theoretical study Electrons Spin dynamics Tensors Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
topic_facet	Breit interaction Leading orders Numerical calculation Relativistic correction Relativistic effects Relativistic theory Second-order expressions Theoretical study Electrons Spin dynamics Tensors
description	In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electron-nucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)]10.1063/1.4796461, and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected. © 2013 AIP Publishing LLC.
title	Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_short	Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_full	Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_fullStr	Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_full_unstemmed	Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_sort	breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
publishDate	2013
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v139_n9_p_Aucar http://hdl.handle.net/20.500.12110/paper_00219606_v139_n9_p_Aucar
_version_	1768545128322957312

Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor

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