Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density
- 1 March 2005
- journal article
- Published by Pleiades Publishing Ltd in Crystallography Reports
- Vol. 50 (2) , 177-184
- https://doi.org/10.1134/1.1887890
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.Keywords
This publication has 35 references indexed in Scilit:
- Electron density and electrostatic potential of KNiF3: multipole, orbital and topological analyses of vacuum-camera-imaging plate and four-circle diffractometer dataActa crystallographica Section B, Structural science, crystal engineering and materials, 1999
- Evidence for Electron Density Features That Accompany the Noble Gases SolidificationThe Journal of Physical Chemistry A, 1999
- Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K RevisitedActa crystallographica Section B, Structural science, crystal engineering and materials, 1998
- Critical Points in a Crystal and ProcrystalStructural Chemistry, 1998
- An X-ray Charge-Density Feasibility Study at 56 keV of Magnesium Formate Dihydrate using a CCD Area DetectorJournal of Applied Crystallography, 1997
- Topological analysis of the experimental electron densityCanadian Journal of Chemistry, 1996
- The `Seed-Skewness' Method for Integration of Peaks on Imaging PlatesJournal of Applied Crystallography, 1995
- Testing aspherical atom refinements on small-molecule data setsActa Crystallographica Section A, 1978
- The crystal and molecular structure of bis(2,4,6-trichlorophenolato)diimidazolecopper(II) monohydrate, Cu(C3H4N2)2(C6H6OCl3)2.H2OActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1976
- Difference densities by least-squares refinement: fumaramic acidActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1971