Relativistic effects on the nuclear magnetic shielding tensor

 

Autores
Melo, Juan Ignacio; Ruiz de Azua, Martín César; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; Romero, Rodolfo Horacio
Tipo de recurso
artículo
Estado
Versión publicada
Año de publicación
2002
País
Argentina
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio
CONICET Digital (CONICET)
Descripción
A new approach for calculating relativistic corrections to the nuclear magnetic shieldings is presented. Starting from a full relativistic second order perturbation theory expression a two-component formalism is constructed by transforming matrix elements using the elimination of small component scheme and separating out the contributions from the no-virtual pair and the virtual pair part of the second order corrections to the energy. In this way we avoid a strong simplification used previously in the literature. We arrive at final expressions for the relativistic corrections which are equivalent to those of Fukui et al. J. Chem Phys. 105, 3175 (1996) and at some other additional terms correcting both the paramagnetic and the diamagnetic part of the nuclear magnetic shielding. Results for some relativistic corrections to the shieldings of the heavy and light nuclei in HX and CHȝX (X=Br,I) at both random phase and second order polarization propagator approach levels are given.
Idioma
inglés
OAI Identifier
oai:ri.conicet.gov.ar:11336/22437
Enlace del recurso
http://hdl.handle.net/11336/22437
Nivel de acceso
Acceso abierto
Materia
LRESC
MAGNETIC PROPERTIES
TWO COMPONENT
NMR
Otras Ciencias Físicas
Ciencias Físicas
CIENCIAS NATURALES Y EXACTAS