The mapping of electronic energy distributions using experimental electron density.
It is demonstrated that the approximate kinetic energy density calculated using the second-order gradient expansion with parameters of the multipole model fitted to experimental structure factors reproduces the main features of this quantity in a molecular or crystal position space. The use of the local virial theorem provides an appropriate derivation of approximate potential energy density and electronic energy density from the experimental (model) electron density and its derivatives. Consideration of these functions is not restricted by the critical points in the electron density and provides a comprehensive characterization of bonding in molecules and crystals.
Tsirelson
Vladimir G
VG
Mendeleev University of Chemical Technology, Miusskaya Sq. 9, Moscow 125047, Russia. tsirel@muctr.edu.ru