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

En:

J Chem Phys 2004;121(14):6798-6808

Fecha:

2004

Formato:

application/pdf

Tipo de documento:

info:eu-repo/semantics/article
info:ar-repo/semantics/artículo
info:eu-repo/semantics/publishedVersion

Descriptores:

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

Descripción:

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.
Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ruiz De Azua, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.

Identificador(es):

http://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_Melo

Derechos:

info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar