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Theoretica chimica acta

, Volume 44, Issue 2, pp 109–127 | Cite as

Calculation of molecular one-electron properties

A comparative study on FH and H2O
  • Peter Swanstrøm
  • Wolfgang P. Kraemer
  • Geerd H. F. Diercksen
Original Investigations

Abstract

A comprehensive analysis of the reliability of computed first- and second-order properties is attempted. The best and most recent experimental and theoretical data available in the literature have been compiled and compared to those obtained using moderately sized and extensive basis sets in calculations at the coupled Hartree-Fock level. It is concluded that prediction of the properties dealt with in this paper is, in general, safe though there are certain problems concerning the description of charge density polarization phenomena.

Key words

Electric moments Polarizability Susceptibility Nuclear magnetic shielding 

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Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Peter Swanstrøm
    • 1
  • Wolfgang P. Kraemer
    • 1
  • Geerd H. F. Diercksen
    • 1
  1. 1.Max-Planck-Institut für Physik und AstrophysikMünchen 40Federal Republic of Germany

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