Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series
Abstract
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 DiracHartreeFock (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 spinorbit 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:
 Departamento de Ciencias Quimicas, Universidad Andres Bello, Republica 275, Santiago (Chile)
 (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; HARTREEFOCK METHOD; LS COUPLING; MAGNETIC SHIELDING; METALS; NUCLEAR SCREENING; RANDOM PHASE APPROXIMATION; RELATIVISTIC RANGE; SILVER FLUORIDES
Citation Formats
David, Jorge, Restrepo, Albeiro, and Grupo de QuimicaFisica Teorica, Instituto de Quimica, Universidad de Antioquia, AA 1226, Medellin. Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series. United States: N. p., 2007.
Web. doi:10.1103/PHYSREVA.76.052511.
David, Jorge, Restrepo, Albeiro, & Grupo de QuimicaFisica Teorica, Instituto de Quimica, Universidad de Antioquia, AA 1226, Medellin. Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series. United States. doi:10.1103/PHYSREVA.76.052511.
David, Jorge, Restrepo, Albeiro, and Grupo de QuimicaFisica Teorica, Instituto de Quimica, Universidad de Antioquia, AA 1226, Medellin. 2007.
"Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series". United States.
doi:10.1103/PHYSREVA.76.052511.
@article{osti_21028001,
title = {Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series},
author = {David, Jorge and Restrepo, Albeiro and Grupo de QuimicaFisica Teorica, Instituto de Quimica, Universidad de Antioquia, AA 1226, Medellin},
abstractNote = {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 DiracHartreeFock (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 spinorbit 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}.},
doi = {10.1103/PHYSREVA.76.052511},
journal = {Physical Review. A},
number = 5,
volume = 76,
place = {United States},
year = 2007,
month =
}

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