The Crystal Arrangement

  • André Julg
Part of the Lecture Notes in Chemistry book series (LNC, volume 9)

Abstract

It is possible to predict the geometry of a molecule. Can it also be predicted for a crystal? The large number of parameters (the coordinates of nuclei) prevents an ab initio investigation of the positions of atoms in a crystal. Naturally, the problem is simplified if one assigns a general pattern to the structure. The geometry depends on only one parameter. The minimization of the energy with respect to this parameter gives the geometry of the lattice. Such calculations have been performed for alkali-halides 41–42,diamond 63, and metals 29-26. The quality of the values obtained depends heavily on that of the wave function. In contrast, the charges seem less sensitive to this factor.

Keywords

Magnesium Zirconium Benzene Hydrocarbon Fluoride 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1978

Authors and Affiliations

  • André Julg
    • 1
  1. 1.Laboratoire de Chimie ThéoriqueUniversité de ProvenceMarseille Cedex 3France

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