Quantum chemistry and spectroscopic studies of actinide ions with oxygen- and nitrogen- donor ligands in solution

International audienceUnderstanding the structure and bonding in actinide ions in solution can provide fundamental information which is essential to predict their behavior and to develop effective solvent extraction separations for waste remediation in advanced nuclear fuel cycles. In complex actinide systems, such information is often lacking because of the difficulty to obtain it solely from experimental data. Quantum chemistry calculations, once associated with experimental data, can be an important tool to obtain structural information and to probe the nature of the metal-ligand bonds