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: Article

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 originalEnglish
Número de artículo144314
PublicaciónJournal of Chemical Physics
Volumen123
N.º14
DOI
EstadoPublished - 8 oct 2005

Huella dactilar

Silicon
Photoelectrons
pseudopotentials
photoelectrons
propagation
Electrons
silicon
predictions
electrons
detachment
Green's function
Anions
Green's functions
anions
valence
energy
approximation
Experiments

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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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 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.",
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T1 - Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters

T2 - Predictions on Si 10 -

AU - Tiznado, William A.

AU - Fuentealba, P.

AU - Ortiz, J. V.

PY - 2005/10/8

Y1 - 2005/10/8

N2 - 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.

AB - 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.

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