Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors
An alternative approach for the calculation of the electron-positron (e-p) contribution to magnetic properties based on two-component Breit-Pauli spinors is presented. In it, the elimination of the small component scheme is applied to the inverse propagator matrix of e-p pairs. The effect of the pos...
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2009
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v130_n8_p_Zaccari https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v130_n8_p_Zaccari_oai |
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I28-R145-paper_00219606_v130_n8_p_Zaccari_oai2024-08-16 Zaccari, D. Melo, J.I. Ruiz De Azúa, M.C. Giribet, C.G. 2009 An alternative approach for the calculation of the electron-positron (e-p) contribution to magnetic properties based on two-component Breit-Pauli spinors is presented. In it, the elimination of the small component scheme is applied to the inverse propagator matrix of e-p pairs. The effect of the positronic manifold is expressed as an operator acting on Breit-Pauli spinors. The operator form thus obtained sums up the relativistic correction as a geometric series and as a result a totally different behavior in the vicinity of a nucleus is obtained as compared to the one of the linear response approximation. This feature has deep influence in numerical values of the e-p contribution to the nuclear magnetic shielding of heavy atoms. Numerical calculations carried out for Kr, Xe, and I show that with this approach, the e-p contributions to this property are in good agreement with those of four-component methods. © 2009 American Institute of Physics. Fil:Zaccari, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 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_v130_n8_p_Zaccari info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2009;130(8) Alternative approaches Component methods Geometric approximations Heavy atoms Linear response approximations Nuclear magnetic shielding Numerical calculations Numerical values Propagator matrixes Relativistic corrections Small components Spinors Two components Krypton Magnetic properties Magnetic shielding Mathematical operators Numerical methods Positrons Xenon Electrons Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors 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_v130_n8_p_Zaccari_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 |
Alternative approaches Component methods Geometric approximations Heavy atoms Linear response approximations Nuclear magnetic shielding Numerical calculations Numerical values Propagator matrixes Relativistic corrections Small components Spinors Two components Krypton Magnetic properties Magnetic shielding Mathematical operators Numerical methods Positrons Xenon Electrons |
| spellingShingle |
Alternative approaches Component methods Geometric approximations Heavy atoms Linear response approximations Nuclear magnetic shielding Numerical calculations Numerical values Propagator matrixes Relativistic corrections Small components Spinors Two components Krypton Magnetic properties Magnetic shielding Mathematical operators Numerical methods Positrons Xenon Electrons Zaccari, D. Melo, J.I. Ruiz De Azúa, M.C. Giribet, C.G. Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors |
| topic_facet |
Alternative approaches Component methods Geometric approximations Heavy atoms Linear response approximations Nuclear magnetic shielding Numerical calculations Numerical values Propagator matrixes Relativistic corrections Small components Spinors Two components Krypton Magnetic properties Magnetic shielding Mathematical operators Numerical methods Positrons Xenon Electrons |
| description |
An alternative approach for the calculation of the electron-positron (e-p) contribution to magnetic properties based on two-component Breit-Pauli spinors is presented. In it, the elimination of the small component scheme is applied to the inverse propagator matrix of e-p pairs. The effect of the positronic manifold is expressed as an operator acting on Breit-Pauli spinors. The operator form thus obtained sums up the relativistic correction as a geometric series and as a result a totally different behavior in the vicinity of a nucleus is obtained as compared to the one of the linear response approximation. This feature has deep influence in numerical values of the e-p contribution to the nuclear magnetic shielding of heavy atoms. Numerical calculations carried out for Kr, Xe, and I show that with this approach, the e-p contributions to this property are in good agreement with those of four-component methods. © 2009 American Institute of Physics. |
| format |
Artículo Artículo publishedVersion |
| author |
Zaccari, D. Melo, J.I. Ruiz De Azúa, M.C. Giribet, C.G. |
| author_facet |
Zaccari, D. Melo, J.I. Ruiz De Azúa, M.C. Giribet, C.G. |
| author_sort |
Zaccari, D. |
| title |
Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors |
| title_short |
Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors |
| title_full |
Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors |
| title_fullStr |
Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors |
| title_full_unstemmed |
Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors |
| title_sort |
relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of breit-pauli spinors |
| publishDate |
2009 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v130_n8_p_Zaccari https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v130_n8_p_Zaccari_oai |
| work_keys_str_mv |
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| _version_ |
1809356875515297792 |