Electronic Structure of AlO2, AlO2-, Al3O5, and Al3O5-Clusters

Density functional, quadratic configuration interaction, and electron propagator calculations have yielded structures, isomerization energies, and anion vertical electron detachment energies pertaining to AlO2, AlO2-, Al3O5, and Al3O5-. These data suffice for an accurate assignment of recent anion photoelectron spectra. Al3O5- has a planar structure with three tricoordinate Al cations, three bridging oxides, and two terminal oxides. Dyson orbitals associated with the lowest electron detachment energies are dominated by p functions on terminal oxygens.