Crystal field superposition model analyses for tetravalent actinides

Abstract

Intrinsic, or single ligand parameters, are derived for Cl-, Br- and O2- ligands. These allow the approximate prediction of crystal field parameters for any site where the atomic positions are known. Several instances where published parameters are apparently incorrect have been discovered. Derived parameter ratios support the argument that the simple molecular orbital description of crystal fields breaks down for the tetravalent actinides.