Crystallography Reports

, Volume 50, Issue 2, pp 177–184 | Cite as

Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density

  • A. I. Stash
  • V. G. Tsirelson
Diffraction and Scattering of Ionizing Radiations

Abstract

Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes it possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.

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Copyright information

© Pleiades Publishing, Inc. 2005

Authors and Affiliations

  • A. I. Stash
    • 1
  • V. G. Tsirelson
    • 2
  1. 1.Karpov Research Institute of Physical ChemistryMoscowRussia
  2. 2.Mendeleev University of Chemical TechnologyMoscowRussia

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