Abstract
Semiempirical molecular orbital calculations are applied to calculate electric field gradients Vzz and electronic charge densities ϱ(0) at the nucleus for a series of tin- and iodine-containing compounds. The results are related with experimental isomer shifts δ and quadrupole splittings ΔEq and enable an understanding of experimental Mossbauer spectra in terms of electronic structure theory. From this correlation new values for the fractional change δR/R of the nuclear radius and for the nuclear quadrupole moment Q can be derived. A careful analysis of the various contributions to Vzz and ϱ(0) determines the range of applicability of commonly used phenomenological fitting schemes.
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