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Electron propagator calculations on C60 and C70 photoelectron spectra

J. Chem. Phys. 129, 104306 (2008); doi:10.1063/1.2976789

Published 9 September 2008

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V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortiz
Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA
Vertical ionization energies of C60 and C70 fullerenes are calculated with semidirect implementations of electron propagator methods and a triple-zeta plus polarization basis set. These predictions are in close agreement with photoelectron spectra for final states in which the Koopmans description is qualitatively valid. Many correlation states, where the latter description fails, are predicted by methods with nondiagonal self-energies. ©2008 American Institute of Physics
History: Received 21 July 2008; accepted 11 August 2008; published 9 September 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/104306/1
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KEYWORDS and PACS

Keywords
PACS
  • 79.60.Fr
    Photoelectron spectra of polymers; organic compounds
  • YEAR: 2008

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