ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Expressions are derived within the relativistic regular approximation (ZORA) for the evaluation of the magnetic hyperfine interactions in paramagnetic molecules. For hydrogen-like atoms exact first order relations between the ZORA and Dirac formalism are given for the calculation of g- and A-tensors. Density functional calculations are performed on the neutral atoms Cu, Ag and Au, on some small test molecules NO2, HCO, and TiF3, and on some paramagnetic clusters consisting of 5 or 7 atoms of the group IB metals: Cu7, Cu2Ag5, CuAg6, Ag5, Ag7, and Au7. It is shown that the calculated ESR parameters of the heptamers are in good agreement with results of experiments, which originally were assigned to pentamers. © 1998 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.475889
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