On functions and quantities derived from the experimental electron density.

Abstract

Calculation of properties of molecules and crystals as obtained from a multipole electron-density model restored from the accurate X-ray diffraction data is considered. Electronic and exchange energy-density distributions are presented along with those of local temperature and local entropy. Integration of the local functions over atomic basins defined by the zero-flux condition allows properties of molecules and crystals to be expressed in terms of atomic contributions derived directly from X-ray diffraction experiments. Distributions of local Fermi momentum and one-electron potential are considered as well. The approach has been applied to diamond, sodium fluoride, sodium chloride, solid chlorine, alpha-oxalic acid dihydrate and YBa(2)Cu(3)O(6.98).