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Theoretica chimica acta

, Volume 42, Issue 1, pp 5–11 | Cite as

Pseudopotential calculations on ion-molecule complexes

  • Wolfgang Marius
  • Peter Schuster
Original Investigations

Abstract

Pseudopotential calculations on some cation-molecule complexes — Li+, Na+, K+/H2O, H2CO — are presented. Despite a rather crude approximation of Coulomb and exchange potentials a reasonably correct description of binding energies and intermolecular distances is obtained. The inclusion of core polarization by a classical approximation does not change the calculated values very much, nevertheless the errors are reduced somewhat.

Key words

Ion-molecule complexes Pseudopotentials Intermolecular interaction Core polarization energies 

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Copyright information

© Springer-Verlag 1976

Authors and Affiliations

  • Wolfgang Marius
    • 1
  • Peter Schuster
    • 1
  1. 1.Institut für Theoretische Chemie und StrahlenchemieUniversität WienWienAustria

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