title: Products of the addition of water molecules to Al3O3- clusters: structure, bonding, and electron binding energies in Al3O4H2-, Al3O5H4-, Al3O4H2, and Al3O5H4.
abstract: 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.
authors.affiliation: Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701, USA.
authors.forename: Francisco J
authors.initials: FJ
authors.lastname: Tenorio
authors.forename: Ian
authors.initials: I
authors.lastname: Murray
authors.forename: Ana
authors.initials: A
authors.lastname: Martinez
authors.forename: Kenneth J
authors.initials: KJ
authors.lastname: Klabunde
authors.forename: J V
authors.initials: JV
authors.lastname: Ortiz