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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Autores principales: Aucar, I.A., Gómez, S.S., Giribet, C.G., Ruiz De Azúa, M.C.
Formato: JOUR
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: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
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spelling todo:paper_00219606_v139_n9_p_Aucar2023-10-03T14:24:32Z Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor Aucar, I.A. Gómez, S.S. Giribet, C.G. Ruiz De Azúa, M.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Aucar, I.A.
Gómez, S.S.
Giribet, C.G.
Ruiz De Azúa, M.C.
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.
format JOUR
author Aucar, I.A.
Gómez, S.S.
Giribet, C.G.
Ruiz De Azúa, M.C.
author_facet Aucar, I.A.
Gómez, S.S.
Giribet, C.G.
Ruiz De Azúa, M.C.
author_sort Aucar, I.A.
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v139_n9_p_Aucar
work_keys_str_mv AT aucaria breitinteractioneffectsinrelativistictheoryofthenuclearspinrotationtensor
AT gomezss breitinteractioneffectsinrelativistictheoryofthenuclearspinrotationtensor
AT giribetcg breitinteractioneffectsinrelativistictheoryofthenuclearspinrotationtensor
AT ruizdeazuamc breitinteractioneffectsinrelativistictheoryofthenuclearspinrotationtensor
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