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Phenomena in Photoelectron Spectroscopy and their Theoretical Calculation

  • W. von Niessen
  • L. S. Cederbaum
  • W. Domcke
  • J. Schirmer
Part of the The IBM Research Symposia Series book series (IRSS)

Abstract

The method of the one-particle Green’s function for the calculation of ionization energies and electron affinities as well as of the vibrational structure and vibronic coupling effects in photoelectron spectra is introduced. Selective examples are given for the calculation of ionization energies in cases where Koop-mans’ approximation fails badly. The vibrational structure is discussed for C2 N2 and vibronic effects are calculated in the photoelectron spectrum of HCN. In the inner valence region the familiar molecular orbital model of ionization breaks down completely. The intensity becomes distributed over numerous lines and a main line ceases to exist. Several spectra are interpreted in this way and it is demonstrated how the photoelectron spectra in the inner valence region look like. In the case of para-nitroaniline it is seen that the splitting of a line can occur also for core orbitals. In this case the shake-up energy is found to be negative.

Keywords

Ionization Energy Photoelectron Spectrum Vibrational Structure Satellite Line Vibronic Coupling 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1980

Authors and Affiliations

  • W. von Niessen
    • 1
  • L. S. Cederbaum
    • 2
  • W. Domcke
    • 2
  • J. Schirmer
    • 2
  1. 1.Institut für Physikalische ChemieTechnische Universität BraunschweigD-33 BraunschweigW.-Germany
  2. 2.Fakultät für PhysikUniversität FreiburgD-78 FreiburgW-Germany

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