Boydas, Esma Birsen: The Trials and Triumphs of Modelling X-ray Spectroscopy of Strongly Correlated Transition Metal Complexes. , Dissertation, Berlin, Humboldt-Universität zu Berlin, 2024
10.18452/29312
Open Access Version
Abstract:
This dissertation delves into the challenges and successes encountered while modeling spin and oxidation states of strongly correlated first-row transition metal complexes using various single- and multireference quantum chemical methods with a focus on X-ray spectroscopy. It thoroughly examines the strengths and limitations of theoretical approaches, addressing electron correlation, multiplet effects, active space size and nature, dynamic electron correlation corrections, truncated configuration interaction (CI) techniques, and Density Functional Theory (DFT). Furthermore, the study explores pivotal physical and chemical factors such as covalency, stability, ligand-field effects, magnetic exchange interactions, and the determination of spin and oxidation states within molecular systems.