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- W2060962014 endingPage "4796" @default.
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- W2060962014 abstract "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." @default.
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- W2060962014 date "1998-03-22" @default.
- W2060962014 modified "2023-10-11" @default.
- W2060962014 title "Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effects" @default.
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- W2060962014 doi "https://doi.org/10.1063/1.475889" @default.
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