title: Are structures with Al-H bonds represented in the photoelectron spectrum of Al3O4H2-?
abstract: Photoelectron spectra of Al3O4H2- clusters formed by reactions of Al3O3- with water molecules have been interpreted recently in terms of dissociative absorption products with hydroxide and oxide anions that are coordinated to aluminum cations. Alternative isomers with Al-H bonds have lower energies, but barriers to hydrogen migrations that break O-H bonds and create Al-H bonds are high. Ab initio electron propagator calculations of the vertical electron detachment energies of the anions indicate that the species with hydrides cannot be assigned to the chief features in the photoelectron spectrum. Therefore, the previously studied dissociative absorption products are the structures that are most likely to be probed in the photoelectron spectra.
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior sin numero, Ciudad Universitaria, P.O., Box 70-360, Coyoacán 04510, Distrito Federal, México.
authors.forename: Alfredo
authors.initials: A
authors.lastname: Guevara-García
authors.forename: Ana
authors.initials: A
authors.lastname: Martínez
authors.forename: J V
authors.initials: JV
authors.lastname: Ortiz