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

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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 dimagneti...

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Detalles Bibliográficos
Autores principales: Melo, J.I., Ruiz De Azua, M.C., Giribet, C.G., Aucar, G.A., Provasi, P.F.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_Melo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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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