Experimental and Theoretical Electronic Charge Densities in Molecular

Keywords. Electronic charge densities Molecular crystals Topological properties 

The electronic charge density in an /V-electron system is the probability per unit volume of finding any of the electrons in the phase space t, 

An estimate of bond polarization [17] can be obtained from the location of the bond CP with respect to the intemuclear vector, 

This quantity has been used in some cases for the calculation of hydrogen bond energies [21] and their classification [22], 

The electrostatic potential [18,19] generated by a molecule containing nuclear charges, z placed at R with a charge distribution p(r), is given by 

0166-1280/00/ - see front matter 2000 Elsevier Science B.V. All rights reserved. Pll 80166-1280(00)00432-2 

---