Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series
- Departamento de Ciencias Quimicas, Universidad Andres Bello, Republica 275, Santiago (Chile)
Relativistic effects on the nuclear magnetic shielding {sigma}(M) of the series of diatomics MF (M=Cu, Ag, Au) are calculated and analyzed using the Dirac-Hartree-Fock (DHF) method in the random phase approximation (RPA). Significant differences due to relativistic effects on the shielding constant {sigma}(M) are found in this series of atoms. The high electronegativity of the fluorine atom works in conjunction with the spin-orbit coupling to increase the calculated value for {sigma}(Au). An unusually large diamagnetic contribution to the shielding constant is observed. Nonrelativistic nuclear magnetic shielding [{sigma}{sup NR}(M)] shows very good linear correlation with the nuclear charge (Z) of the metal, while the relativistic shielding [{sigma}{sup rel}(M)] varies as Z{sup 2.26}.
- OSTI ID:
- 21028001
- Journal Information:
- Physical Review. A, Vol. 76, Issue 5; Other Information: DOI: 10.1103/PhysRevA.76.052511; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab initio effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms
Energy stability, force fields, and vibrational spectra of the complex fluoride ions MF/sub n+1//sup -/ according to data from nonempirical calculations by the MO-LCAO-SCF method