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Theoretical Comparison Of The Excited Electronic States Of The Linear Uranyl (Uo22+) And Tetrahedral Uranate (Uo42-) Ions Using Relativistic Computational Methods, Eric V. Beck

Theses and Dissertations

This thesis examines the ground and excited electronic states of the uranyl (UO²⁺) and uranate (UO₄^2-) ions using Hartree-Fock self-consistent field (HF SCF), multi-configuration self-consistent field (MCSCF) and multi-reference single and double excitation configuration interaction (MR- CISD) methods. The MR-CISD SD calculation included spin-orbit operators. Molecular geometries were obtained from self-consistent field (SCF ) second-order perturbation theory (MP2), and density functional theory (DFT) geometry optimizations using the NWChem 4.01 massively parallel ab initio software package. COLUMBUS version 5.8 was used to perform in-depth analysis on the HF SCF MCSCF and MR-CISD potential energy surfaces. Excited …