For the past few years we have put a significant amount of effort into quantifying the amount of covalent interactions in actinide-ligand bonds.  These studies aided the interpretation of ligand core-level spectroscopy measurements by some members of the team and the two efforts together yielded solid evidence of covalent bonding and 5f participation in that interaction.  An implicit misunderstanding has been the connection between this evidence of covalent interaction and the relative strength of these bonds.  In this presentation we address that issue with standard quantum mechanical methods to try to clarify and separate the two concepts.  These developments are illustrated in a series of molecular complexes where the bonds are clearly defined and described in �simple� language.

Theoretical studies of orbital mixing in actinide-ligand bonds

247th National Meeting (2014)

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