Analyzing experimental electron density with the localized-orbital locator.

  title={Analyzing experimental electron density with the localized-orbital locator.},
  author={V. G. Tsirelson and Adam I. Stash},
  journal={Acta crystallographica. Section B, Structural science},
  volume={58 Pt 5},
The localized-orbital locator, which describes the features of bonding in terms of the local kinetic energy, is approximately expressed as a function of electron density and its first and second derivatives. Calculations based on accurate electron densities derived from X-ray diffraction data are carried out for crystals with different types of chemical bonds. It is demonstrated that the localized-orbital locator reveals the features of atomic interactions in a solid state and allows the… CONTINUE READING

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