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Accuracy and limitations of the pseudopotential method

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Abstract

Two model potential approximations to the pseudopotential operator are discussed. Suitable simple expressions for an atomic model potential with angular projection are given, the parameter values of which can be fitted to reproduce the Rydberg series rather accurately. Calculations on atomic states with several valence electrons from the first two and a half rows of the periodic system show that energies of chemical interest are accurate to 0.0–0.2 eV. The pseudo-wave functions have an accuracy of a few %.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie der Universität Bonn, Wegelerstr. 12, D-5300, Bonn, Germany

    T. C. Chang, P. Habitz, B. Pittel & W. H. E. Schwarz

Authors
  1. T. C. Chang
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  2. P. Habitz
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  3. B. Pittel
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  4. W. H. E. Schwarz
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This work is dedicated to the 60th birthday of Prof. H. Hartmann.

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Chang, T.C., Habitz, P., Pittel, B. et al. Accuracy and limitations of the pseudopotential method. Theoret. Chim. Acta 34, 263–275 (1974). https://doi.org/10.1007/BF02399014

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  • DOI: https://doi.org/10.1007/BF02399014

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