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SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials

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Abstract

A CI method for calculating inner and valence shell vertical ionization potentials is presented. It is based on ab initio SCF MO calculations for the neutral closedshell ground state followed by CI perturbation calculations for the ground and ion states including all spin and symmetry adapted singly and doubly excited configurations with respect to the main configurations of the state of interest. The state energy is computed by performing a CI calculation for a set of selected configurations, and then adding the contributions of the remaining configurations as estimated by second order Brillouin-Wigner perturbation theory. The use of the same set of MO's for all states together with the CI perturbation method makes the method rather rapid. The numerical results are, in spite of the limited Gaussian basis sets used, in good agreement with experiment.

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Authors and Affiliations

  1. Fachbereich Physikalische Chemie der Universität Marburg, Auf den Lahnbergen, D-3550, Marburg, Federal Republic of Germany

    Hans-Lothar Hase, Günther Lauer, Karl-Wilhelm Schulte & Armin Schweig

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  1. Hans-Lothar Hase
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  2. Günther Lauer
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  3. Karl-Wilhelm Schulte
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  4. Armin Schweig
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Hase, HL., Lauer, G., Schulte, KW. et al. SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials. Theoret. Chim. Acta 48, 47–57 (1978). https://doi.org/10.1007/BF00550240

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  • DOI: https://doi.org/10.1007/BF00550240

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