Computational chemistry provides a non-toxic surrogate for investigating chemistry of radioactive actinide molecules. One reoccurring question in actinide chemistry is the location of valance electrons.  The Natural Bond Orbital method employs a partitioning scheme to assign atomic orbitals into one of three categories: core, valence or Rydberg.  A partitioning scheme designed for the actinides was investigated to determine a scheme to accurately represent chemistry for transition and actinide metals. The metallic systems were in the form ML where M is a first-row transition metal, scandium through zinc, and L is a ligand. The ligands employed to form five complexes for each metal were CO, CN-, NH3, F- and OH-. These small-molecule ligands range from p-bond acceptors to p-bond donors respectively.  By analyzing atomic charge trends across the first-row transition metals and across the p-donor ligands, the most chemically relevant partitioning scheme was elucidated.

Investigation of natural bond orbital partitioning schemes for metallic systems

244th National Meeting (2012)

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