(Presented to WATOC'96)

Topology of the electron density in ionic crystals.

Víctor Luaña, Aurora Costales, and A. Martín Pendás

Departamento de Química Física y Analítica
Universidad de Oviedo, 33006-Oviedo, Spain
email: victor@carbono.quimica.uniovi.es

This document: http://web.uniovi.es/qcg/papers/watoc/index.html
Last modified: June 6, 1996

  1. Introduction
  2. Calculation of the equilibrium geometry and the wavefunction of ionic crystals
  3. Atoms in Molecules (AIM) and crystals
  4. Finding the critical points of the electronic density
  5. Topological analysis of the AMX3 perovskites.
    1. Topological structure of the electronic density
    2. Analysis of the molecular graph
    3. Origin of the topological schemes
    4. Ionic properties
    5. Bond properties
    6. The shape of ions
    7. Stability of the alkali halide perovskites
  6. Final remarks and conclusions
  7. Acknowledgements
  8. References

Page dates: May 20, 1996 (creation), June 7, 1996 (last update).
Admin.: victor@carbono.quimica.uniovi.es

Copyright © 1996 Víctor Luaña, Aurora Costales and Angel Martín Pendás.