Electronic configuration and nuclear quadrupole interaction in higher transition elements

Abstract

Atomic self-consistent-field Hartree-Fock calculations were performed for several transition elements in several configurations, in particular for transition elements of the third period, in order to calculate $〈r^{-3\mathrm{}}〉$ for the outer $d$ and $p$ orbitals. Results are used to discuss possible mechanisms influencing the nuclear quadrupole interaction of compounds of transition elements. In particular, it is attempted to explain the large values of the Mössbauer quadrupole splittings of Au (I) compounds, as well as the correlation observed between quadrupole splittings and isomer shifts, by means of the results obtained with the calculations.