Artículo
Zaccari, D.G.; De Azúa, M.C.R.; Melo, J.I.; Giribet, C.G. "Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties" (2006) Journal of Chemical Physics. 124(5)
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Abstract:
In the present work a set of formal relations connecting different approaches to calculate relativistic effects on magnetic molecular properties are proven. The linear response (LR) within the elimination of the small component (ESC), Breit Pauli, and minimal-coupling approaches are compared. To this end, the leading order ESC reduction of operators within the minimal-coupling four-component approach is carried out. The equivalence of all three approaches within the ESC approximation is proven. It is numerically verified for the NMR nuclear-magnetic shielding tensor taking HX and C H3 X (X=Br,I) as model compounds. Formal relations proving the gauge origin invariance of the full relativistic effect on the NMR nuclear-magnetic shielding tensor within the LR-ESC approach are presented. © 2006 American Institute of Physics.
Registro:
| Documento: | Artículo |
| Título: | Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties |
| Autor: | Zaccari, D.G.; De Azúa, M.C.R.; Melo, J.I.; Giribet, C.G. |
| Filiación: | Departamento de Química y Física, Facultad de Ciencias Exactas, Fisicoquímicas y Naturales, Universidad Nacional de Río Cuarto, Ruta Nacional 36, Km 601, 5800 Rio Cuarto, Cordoba, Argentina Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina |
| Palabras clave: | Elimination of the small component (ESC); Linear response (LR); Molecular magnetic properties; Relativistic effect; Magnetic properties; Magnetic shielding; Mathematical operators; Nuclear magnetic resonance; Tensors; Molecular dynamics |
| Año: | 2006 |
| Volumen: | 124 |
| Número: | 5 |
| DOI: | http://dx.doi.org/10.1063/1.2162541 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v124_n5_p_Zaccari.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v124_n5_p_Zaccari |
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Citas:
---------- APA ----------
Zaccari, D.G., De Azúa, M.C.R., Melo, J.I. & Giribet, C.G. (2006) . Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties. Journal of Chemical Physics, 124(5).http://dx.doi.org/10.1063/1.2162541
---------- CHICAGO ----------
Zaccari, D.G., De Azúa, M.C.R., Melo, J.I., Giribet, C.G. "Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties" . Journal of Chemical Physics 124, no. 5 (2006).http://dx.doi.org/10.1063/1.2162541
---------- MLA ----------
Zaccari, D.G., De Azúa, M.C.R., Melo, J.I., Giribet, C.G. "Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties" . Journal of Chemical Physics, vol. 124, no. 5, 2006.http://dx.doi.org/10.1063/1.2162541
---------- VANCOUVER ----------
Zaccari, D.G., De Azúa, M.C.R., Melo, J.I., Giribet, C.G. Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties. J Chem Phys. 2006;124(5).http://dx.doi.org/10.1063/1.2162541
