Determination of the electron localization function from electron density
V Tsirelson, A Stash - Chemical physics letters, 2002 - Elsevier
Approximate determination of electron localization function (ELF) from electron density and
its first and second derivatives is described. It is demonstrated that the second-order
gradient expansion of the kinetic energy density yields the modified ELF, which exhibits all
the features characterizing electron pairing. Calculations based on the accurate electron
densities derived from X-ray diffraction data carried out for crystalline magnesium oxide,
chlorine and urea: they demonstrate that the ELF reveals important peculiarities of crystal …
its first and second derivatives is described. It is demonstrated that the second-order
gradient expansion of the kinetic energy density yields the modified ELF, which exhibits all
the features characterizing electron pairing. Calculations based on the accurate electron
densities derived from X-ray diffraction data carried out for crystalline magnesium oxide,
chlorine and urea: they demonstrate that the ELF reveals important peculiarities of crystal …
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