Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: Predictions on Si 10 -

William A. Tiznado, P. Fuentealba, J. V. Ortiz

Resultado de la investigación: Contribución a una revistaArtículo

5 Citas (Scopus)

Resumen

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 Sin- 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 Si10- are presented.

Idioma originalInglés
Número de artículo144314
PublicaciónJournal of Chemical Physics
Volumen123
N.º14
DOI
EstadoPublicada - 8 oct 2005

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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