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Theoretica chimica acta

, Volume 38, Issue 4, pp 303–309 | Cite as

Application of the independent electron pair approach to the calculation of excitation energies, ionization potentials, and electron affinities of first row atoms

  • Volker Staemmler
  • Martin Jungen
Commentationes

Abstract

Excitation energies, first ionization potentials and electron affinities of first row atoms are calculated with a spin-adapted independent electron pair approximation (IEPA) combined with the direct determination of pair natural orbitals (PNOs). To enable comparison with molecular calculations Gaussian basis sets are used which are small enough to be also applicable to molecules. IEPA results for the above mentioned properties are accurate to 0.1–0.3 eV which is almost one order of magnitude better than the corresponding SCF-results. The same accuracy can be expected for molecules in which a localization of the doubly and singly occupied orbitals is possible, for instance for small hydrides. This is supported by the results of calculations on carbon hydrides.

Key words

Independent electron pair approach First row atoms, excitation energies of ∼ 

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Volker Staemmler
    • 1
  • Martin Jungen
    • 2
  1. 1.Lehrstuhl für Theoretische ChemieRuhr-Universität BochumGermany
  2. 2.Physikalisch-chemisches InstitutUniversität BaselBaselSwitzerland

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