Artículo
Melo, J.I.; Ruiz De Azua, M.C.; Giribet, C.G.; Aucar, G.A.; Provasi, P.F. "Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach" (2004) Journal of Chemical Physics. 121(14):6798-6808
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Abstract:
Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X, where X is either Br or I, were investigated using elimination of small component (ESC) approach. The values of σ(X) were found to affected by relativistic corrections. Large negative contributions correcting the dimagnetic terms were observed that when the effect of electron-positron rotations was included within RC-ESC approach. The results show that some overall shifts from HX to CH 3X is dominated by nonrelativistic effects.
Registro:
| Documento: | Artículo |
| Título: | Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach |
| Autor: | Melo, J.I.; Ruiz De Azua, M.C.; Giribet, C.G.; Aucar, G.A.; Provasi, P.F. |
| Filiación: | Departamento de Física, Fac. de Ciencias Exactes y Naturales, Cdad. Universitaria, Pab. 1, 1428 Buenos Aires, Argentina Departamento de Física, Fac. de Ciencias Exactas y Naturales, Universidad Nacional del Nordeste, Avenida Libertad 5300, 3400 Corrientes, Argentina Universidad de Buenos Aires, Argentina Carrera del Investigador, CONICET, Argentina |
| Palabras clave: | Elimination of small component approach (ESC); Magnetic molecular properties; Nuclear magnetic shielding; Random-phase approximation (RPA); Approximation theory; Bromine compounds; Error correction; Fermi level; Iodine compounds; Kinetic energy; Magnetic fields; Magnetic moments; Mathematical operators; Paramagnetism; Technetium; Magnetic shielding |
| Año: | 2004 |
| Volumen: | 121 |
| Número: | 14 |
| Página de inicio: | 6798 |
| Página de fin: | 6808 |
| DOI: | http://dx.doi.org/10.1063/1.1787495 |
| 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_v121_n14_p6798_Melo.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v121_n14_p6798_Melo |
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Citas:
---------- APA ----------
Melo, J.I., Ruiz De Azua, M.C., Giribet, C.G., Aucar, G.A. & Provasi, P.F. (2004) . Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach. Journal of Chemical Physics, 121(14), 6798-6808.http://dx.doi.org/10.1063/1.1787495
---------- CHICAGO ----------
Melo, J.I., Ruiz De Azua, M.C., Giribet, C.G., Aucar, G.A., Provasi, P.F. "Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach" . Journal of Chemical Physics 121, no. 14 (2004) : 6798-6808.http://dx.doi.org/10.1063/1.1787495
---------- MLA ----------
Melo, J.I., Ruiz De Azua, M.C., Giribet, C.G., Aucar, G.A., Provasi, P.F. "Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach" . Journal of Chemical Physics, vol. 121, no. 14, 2004, pp. 6798-6808.http://dx.doi.org/10.1063/1.1787495
---------- VANCOUVER ----------
Melo, J.I., Ruiz De Azua, M.C., Giribet, C.G., Aucar, G.A., Provasi, P.F. Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach. J Chem Phys. 2004;121(14):6798-6808.http://dx.doi.org/10.1063/1.1787495
