Analysis of f Element Compound Bonding and Properties Through Localized Orbital Descriptions By Density Functional Theory and Relativistic Multi-Configurational Wave Function Theory

Abstract

Various theoretical methods are employed in the analysisof the role of the f shell in chemical bonding and propertiesin lanthanide and actinide systems. Density functional theorycalculations are parameterized and applied to both lanthanides andactinides to investigate claims of so-called degeneracy drivencovalency in metal ligand bonding. Parameterized functionalsare additionally evaluated based on performance in predicting molecularproperties. More sophisticated wave function methods areused to obtain accurate electronic structure models with ananalysis of localized molecular orbital descriptions. Additionally,an implementation of the computation of exact 2-componentrelativistic magnetic integrals is presented which may allowfor the accurate computation of magnetic properties ofheavy element systems.