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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


 
 
Topological analysis of the electronic charge density (Teresa Borowiak, Poland)

Topics

  • Introduction to topological analysis of electron density distributions (definitions of curvatures, the Hessian matrix, the electron density gradient, definition of a critical point; classification of critical points, properties of the density at critical points (total density, ellipticity); the Laplacian of the electronic charge density and its properties; characterization of atomic interactions and relationship to the Lewis electron pair model; other properties computable from the charge distribution, dipole moments, electrostatic potential, net atomic charges; some examples.