Electronic structure and metal-ligand bonding interactions of actinide and lanthanide complexes are of fundamental importance in actinide chemistry and actinide materials related to nuclear fuels, waste management, and environmental problems in dealing with contaminated sites and cleanup. However, due to the inherit relativistic and electron correlation effects and complicated multireference character of electronic states involving valence f, d and s orbitals, the understanding of electronic structure and chemical bonding of f-element compounds are rather difficult to decipher. Great progress has been in the recent years by joining together the theoretical and experimental efforts. In this talk, we will report how theoretical work has helped us in better understanding the electronic structure and metal-ligand bonding interaction of f-element coordination compounds and resulting in good agreement with experimental vibrational and optical spectroscopic measurements. The employed computational methods include both density functional theory and post Hartree-Fock wave function theory, and the nature of metal-ligand bonding interaction is analyzed and discussed.

Understanding the electronic structure and chemical bonding of f-element coordination compounds

255th National Meeting (2018)

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