Relativistic Electron Densities and Isomer Shifts of Fe57 in Iron-Oxygen and Iron-Fluorine Clusters and of Iron in Solid Noble Gases.

摘要

Relativistic calculations of various electronic configurations of the iron atom are used in conjunction with Huckel-type molecular-orbital and limited-configuration-interaction calculations of iron-containing clusters to determine electron densities at the iron nucleus. The calculations include all effects of the overlap of iron core and ligand orbitals, and the effect of potential distortion of iron-core orbitals due to molecular configurations.