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Organized by the Institute of Experimental Physics,
University of Bialystok

under the auspices
of the Committee of Crystallography, Polish Academy of Sciences

This School is financially supported in part by
the International Union of Crystallography and the European Crystallographic Association

 
 

Quantities derived from experimental studies of r(r) (Maciej Kubicki, Poland)

Topics

  • Moments of a charge distribution (monopole, dipole etc): - definitions - relations with the multipole formalism - comparison with other experimental data
  • Electrostatic potential and its derivatives: - evaluation on the basis of X-ray diffraction (structure factors, multipolar formalism) - comparison with theory and other experimental values
  • Topological analysis of a charge distribution: - space partitioning - critical points and their classification - application to the elements of molecular structure: bonds, rings, cages - laplacian of electron density; classification of atomic interactions - problem of intermolecular interactions