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 analysis of the role of the f shell in chemical bonding and properties in lanthanide and actinide systems. Density functional theory calculations are parameterized and applied to both lanthanides and actinides to investigate claims of so-called degeneracy driven covalency in metal ligand bonding. Parameterized functionals are additionally evaluated based on performance in predicting molecular properties. More sophisticated wave function methods are used to obtain accurate electronic structure models with an analysis of localized molecular orbital descriptions. Additionally,an implementation of the computation of exact 2-componentrelativistic magnetic integrals is presented which may allow for the accurate computation of magnetic properties of heavy element systems.