Interpretation of the 57Fe Isomer Shift by Means of Atomic Hartree–Fock Calculations on a Number of Ionic States
Jan BlomquistInstitute of Physics and Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S-113 46 Stockholm, SwedenBjörn O. RoosInstitute of Physics and Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S-113 46 Stockholm, SwedenMarianne SundbomInstitute of Physics and Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S-113 46 Stockholm, Sweden
1971en
ABI
Abstract
The Hartree–Fock method is used to calculate the values of | Ψ(0) |2 for a number of configurations of different Fe ions. An interpolation formula for | Ψ(0) |2 as a function of the occupation number of valence electron orbitals (3d, 4s, 4p) is given. Experimental Mössbauer isomer shifts are correlated to estimated configurations which are compared to available MO calculations for a few cases.
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