title: Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: predictions on Si10-.
abstract: Photoelectron spectra of anionic clusters of silicon require reliable theoretical calculations for their assignment and interpretation. Electron propagator calculations in the outer valence Green's-function approximation with two well-characterized, all-electron basis sets on vertical electron detachment energies (VEDEs) of anions are compared to similar calculations that employ Stuttgart pseudopotentials. Tests on Si(n) (-) clusters with n=3-7 exhibit an encouraging agreement between the all-electron and pseudopotentials results and between electron propagator predictions and experiments and values obtained from coupled-cluster calculations. To illustrate the capabilities of the new approach based on a Si pseudopotential and electron propagator methods, VEDE calculations on Si(10) (-) are presented.
authors.affiliation: Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. willtiz@ciq.uchile.cl
authors.forename: William A
authors.initials: WA
authors.lastname: Tiznado
authors.forename: P
authors.initials: P
authors.lastname: Fuentealba
authors.forename: J V
authors.initials: JV
authors.lastname: Ortiz