Geometry Optimizations of Aqueous Aluminum Clusters (emsl3080)

Ab initio geometry optimizations are to be performed in the gas phase for several different aluminum polyoxocations, including the Al13, GaAl12, and GeAl12 keggin-like molecules, the delta-Al13 molecule, and the Al30 molecule. These calculations will help explain the relative stabilities of these clusters, as well as the vast differences in the measured rates of oxygen exchange of their various hydroxyls and bound waters.