Artículo

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

Melo, Juan IgnacioIcon ; Ruiz de Azua, Martín CésarIcon ; Giribet, Claudia GloriaIcon ; Aucar, Gustavo AdolfoIcon ; Provasi, Patricio FedericoIcon
Fecha de publicación: 12/2004
Editorial: American Institute of Physics
Revista: Journal of Chemical Physics
ISSN: 0021-9606
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

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.
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/90478
DOI: http://dx.doi.org/10.1063/1.1787495
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Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos(IMIT)
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Citación
Melo, Juan Ignacio; Ruiz de Azua, Martín César; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; Provasi, Patricio Federico; 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; American Institute of Physics; Journal of Chemical Physics; 121; 14; 12-2004; 6798-6808
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