Journal of Chemical Physics, Vol.120, No.17, 7955-7962, 2004
Products of the addition of water molecules to Al3O3- clusters: Structure, bonding, and electron binding energies in Al3O4H2-, Al3O5H4-, Al3O4H2, and Al3O5H4
Two stable products of reactions of water molecules with the Al3O3- cluster, Al3O4H2- and Al3O5H4-, are studied with electronic structure calculations. There are several minima with similar energies for both anions and the corresponding molecules. Dissociative absorption of a water molecule to produce an anionic cluster with hydroxide ions is thermodynamically favored over the formation of Al3O3-(H2O)(n) complexes. Vertical electron detachment energies of Al3O4H2- and Al3O5H4- calculated with ab initio electron propagator methods provide a quantitative interpretation of recent anion photoelectron spectra. Contrasts and similarities in these spectra may be explained in terms of the Dyson orbitals associated with each transition energy. (C) 2004 American Institute of Physics.