Experimental versus Theoretical Electron Densities: Methods and Errors

  • Martin Breitenstein
  • Helmut Dannöhl
  • Hermann Meyer
  • Armin Schweig
  • Werner Zittlau

Abstract

The experimental and theoretical determination of electron densities of atoms and molecules has met with an ever increasing interest over the last twenty years. Many review articles dealing with theoretical and/or experimental aspects are available 2–17. Since 1975 we have been working on the problem of calculating electron densities (in the form of deformation densities) that agree with experimental densities within the experimental accuracy. Steps to be taken on this way were: (1) Finding some insight into the accuracy of theoretical and experimental densities, (2) developing a simple method for thermal smearing of the calculated static densities, (3) estimating the influence of electron correlation on electron densities, (4) finding and testing a suitable economical basis set (i.e. the 4–31G basis set augmented by bond functions, BF’s,or bond polarization functions, BP’s) for approximate Hartree-Fock (AHF) calculations of electron densities, and (5) estimating the influence of crystal forces on electron densities in salts. Below we present some more general aspects of this work whereas calculational details will be given elsewhere 18.

Keywords

Carbonyl Convolution Formamide Estima Tetracyanoethylene 

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Copyright information

© Plenum Press, New York 1982

Authors and Affiliations

  • Martin Breitenstein
    • 1
  • Helmut Dannöhl
    • 1
  • Hermann Meyer
    • 1
  • Armin Schweig
    • 1
  • Werner Zittlau
    • 1
  1. 1.Fachbereich Physikalische ChemieUniversität MarburgMarburgW.-Germany

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