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

J. Chem. Phys. 123, 144314 (2005); doi:10.1063/1.2048506

Published 13 October 2005

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William A. Tiznado
Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

P. Fuentealba
Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
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<sub>n</sub><sup>-</sup> 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<sub>10</sub><sup>-</sup> are presented. ©2005 American Institute of Physics
History: Received 22 June 2005; accepted 9 August 2005; published 13 October 2005
Permalink: http://link.aip.org/link/?JCPSA6/123/144314/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Wa
    Charged atomic and molecular clusters
  • 32.80.Fb
    Photoionization of atoms and ions
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • YEAR: 2005

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0021-9606 (print)   1089-7690 (online)
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