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Title: Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series

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}.
Authors:
;  [1] ;  [2]
  1. Departamento de Ciencias Quimicas, Universidad Andres Bello, Republica 275, Santiago (Chile)
  2. (Colombia)
Publication Date:
OSTI Identifier:
21028001
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 76; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.76.052511; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMIC NUMBER; ATOMS; COPPER FLUORIDES; CORRELATIONS; DIRAC EQUATION; ELECTRONEGATIVITY; FLUORINE; GOLD FLUORIDES; HARTREE-FOCK METHOD; L-S COUPLING; MAGNETIC SHIELDING; METALS; NUCLEAR SCREENING; RANDOM PHASE APPROXIMATION; RELATIVISTIC RANGE; SILVER FLUORIDES