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

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Excited States in Quantum Chemistry

Part of the book series: NATO Advanced Study Institutes Series ((ASIC,volume 46))

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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.

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Author information

Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie, Universität Bonn, 53 Bonn, W. Germany

    S. D. Peyerimhoff

  2. Lehrstuhl für Theoretische Chemie, Gesamthochschule Wuppertal, 56 Wuppertal 1, W. Germany

    R. J. Buehker

Authors
  1. S. D. Peyerimhoff
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  2. R. J. Buehker
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Editor information

Editors and Affiliations

  1. Theoretical Chemistry Institute, National Hellenic Research Foundation, Athens, Greece

    Cleanthes A. Nicolaides  & Donald R. Beck  & 

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© 1978 D. Reidel Publishing Company, Dordrecht, Holland

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Peyerimhoff, S.D., Buehker, R.J. (1978). CI Calculations of Vertical Excitation Energies and Oscillator Strengths for Rydberg and Valence States of Molecules. In: Nicolaides, C.A., Beck, D.R. (eds) Excited States in Quantum Chemistry. NATO Advanced Study Institutes Series, vol 46. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-9902-2_5

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  • DOI: https://doi.org/10.1007/978-94-009-9902-2_5

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-9904-6

  • Online ISBN: 978-94-009-9902-2

  • eBook Packages: Springer Book Archive

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