Artículo
Melo, J.I.; Ruiz de Azua, M.C.; Giribet, C.G.; Aucar, G.A.; Romero, R.H. "Relativistic effects on the nuclear magnetic shielding tensor" (2003) Journal of Chemical Physics. 118(2):471-486
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Abstract:
A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component expression as a power series in c-1. All formal expressions are retained, without neglecting any terms in the intermediate steps of the derivation.
Registro:
| Documento: | Artículo |
| Título: | Relativistic effects on the nuclear magnetic shielding tensor |
| Autor: | Melo, J.I.; Ruiz de Azua, M.C.; Giribet, C.G.; Aucar, G.A.; Romero, R.H. |
| Filiación: | Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Cdad. Universitaria, Pab. 1, (1428) Buenos Aires, Argentina Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad Nacional del Nordeste, Av. Libertad 5300, (3400) Corrientes, Argentina |
| Palabras clave: | Approximation theory; Differential equations; Eigenvalues and eigenfunctions; Ground state; Hamiltonians; Magnetic shielding; Matrix algebra; State space methods; Tensors; Coulomb and Breit two-body interaction operators; Fermi contact; Magnetic molecular properties; Magnetic potential; No-pair approximation; Nuclear magnetic shielding tensor; Schrodinger molecular energy; Spin-other orbit interactions; Perturbation techniques |
| Año: | 2003 |
| Volumen: | 118 |
| Número: | 2 |
| Página de inicio: | 471 |
| Página de fin: | 486 |
| DOI: | http://dx.doi.org/10.1063/1.1525808 |
| 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_v118_n2_p471_Melo.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v118_n2_p471_Melo |
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Citas:
---------- APA ----------
Melo, J.I., Ruiz de Azua, M.C., Giribet, C.G., Aucar, G.A. & Romero, R.H. (2003) . Relativistic effects on the nuclear magnetic shielding tensor. Journal of Chemical Physics, 118(2), 471-486.http://dx.doi.org/10.1063/1.1525808
---------- CHICAGO ----------
Melo, J.I., Ruiz de Azua, M.C., Giribet, C.G., Aucar, G.A., Romero, R.H. "Relativistic effects on the nuclear magnetic shielding tensor" . Journal of Chemical Physics 118, no. 2 (2003) : 471-486.http://dx.doi.org/10.1063/1.1525808
---------- MLA ----------
Melo, J.I., Ruiz de Azua, M.C., Giribet, C.G., Aucar, G.A., Romero, R.H. "Relativistic effects on the nuclear magnetic shielding tensor" . Journal of Chemical Physics, vol. 118, no. 2, 2003, pp. 471-486.http://dx.doi.org/10.1063/1.1525808
---------- VANCOUVER ----------
Melo, J.I., Ruiz de Azua, M.C., Giribet, C.G., Aucar, G.A., Romero, R.H. Relativistic effects on the nuclear magnetic shielding tensor. J Chem Phys. 2003;118(2):471-486.http://dx.doi.org/10.1063/1.1525808
