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Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: predictions on Si10-.
Tiznado, William A; Fuentealba, P; Ortiz, J V.
Afiliação
  • Tiznado WA; Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. willtiz@ciq.uchile.cl
J Chem Phys ; 123(14): 144314, 2005 Oct 08.
Article em En | MEDLINE | ID: mdl-16238398
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.
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Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2005 Tipo de documento: Article
Buscar no Google
Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2005 Tipo de documento: Article