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CI Calculations of Vertical Excitation Energies and Oscillator Strengths for Rydberg and Valence States of Molecules

  • S. D. Peyerimhoff
  • R. J. Buehker
Chapter
  • 156 Downloads
Part of the NATO Advanced Study Institutes Series book series (ASIC, volume 46)

Abstract

Procedures for the calculation of transition energies in molecules should be designed in such a manner that they can treat states of any multiplicity and characteristics, i.e. valence-shell or Rydberg states (or a mixture thereof) or those corresponding to inner-shell excitations, for example. Furthermore such methods should be applicable equally well to the study of valence-shell or inner-shell ionization as well as to the calculation of shake-up states. The MRD-CI method is in principle capable of performing according to such requirements.

Keywords

Oscillator Strength Rydberg State Vertical Excitation Energy Rydberg Series Rydberg Transition 
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

© D. Reidel Publishing Company, Dordrecht, Holland 1978

Authors and Affiliations

  • S. D. Peyerimhoff
    • 1
  • R. J. Buehker
    • 2
  1. 1.Lehrstuhl für Theoretische ChemieUniversität Bonn53 BonnW. Germany
  2. 2.Lehrstuhl für Theoretische ChemieGesamthochschule Wuppertal56 Wuppertal 1W. Germany

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