The development of many essential nuclear technologies requires a comprehensive grasp of the electronic ground and valence states of actinide (An) bonding interactions. Ligand K-edge X-ray absorption spectroscopy (XAS) has been employed successfully to probe valence states in materials containing M�Cl and M�S bonds, however, this technique remains challenging at the K-edge for light atoms. We have employed a combination of XAS and hybrid density functional theory (DFT) for molecular systems containing interactions between actinide elements and carbon or oxygen-based ligands. Actinyl ions, AnO22+, and the actinocenes, (C8H8)2An, were chosen for these measurements because they have been foundational to modern theories of actinide electronic structure. An ongoing collaboration with theorists will tie experimental trends in An�C and An�O orbital mixing to changes valence orbital energies. Implications for using orbital mixing to control the physical properties of An molecules and materials are also considered.

Evaluating orbital mixing in actinide–oxygen and actinide-carbon bonds using ligand K–edge X-ray absorption spectroscopy

243rd National Meeting (2012)

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