Artículo
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" (2012) Journal of Chemical Physics. 136(20)
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Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei |
| Autor: | Aucar, I.A.; Gómez, S.S.; De Azúa, M.C.R.; Giribet, C.G. |
| Filiación: | Physics Department, FCENA, Universidad Nacional Del Nordeste, Avda. Libertad 5500, W 3404 AAS Corrientes, Argentina Physics Department, FCEyN, Universidad de Buenos Aires, Pab. I, (1428) Buenos Aires, Argentina |
| Palabras clave: | 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 |
| Año: | 2012 |
| Volumen: | 136 |
| Número: | 20 |
| DOI: | http://dx.doi.org/10.1063/1.4721627 |
| 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_v136_n20_p_Aucar.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v136_n20_p_Aucar |
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Citas:
---------- APA ----------
Aucar, I.A., Gómez, S.S., De Azúa, M.C.R. & Giribet, C.G. (2012) . Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. Journal of Chemical Physics, 136(20).http://dx.doi.org/10.1063/1.4721627
---------- CHICAGO ----------
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" . Journal of Chemical Physics 136, no. 20 (2012).http://dx.doi.org/10.1063/1.4721627
---------- MLA ----------
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" . Journal of Chemical Physics, vol. 136, no. 20, 2012.http://dx.doi.org/10.1063/1.4721627
---------- VANCOUVER ----------
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. J Chem Phys. 2012;136(20).http://dx.doi.org/10.1063/1.4721627
