A SIMPLIFIED REPRESENTATION OF ATOMIC ELECTRON-DENSITIES AND ELECTROSTATIC POTENTIALS

A procedure to represent atomic electron charge densities rho(r) and electrostatic potentials V(r) by means of simple functions is presented. The aim is to construct fast to compute analytical functions for the systematic calculation of rho(r) and V(r) maps in systems containing large molecules. Taking as starting point the optimized potential model for obtaining accurate atomic local potentials, the procedure proposed allows an overall representation of these properties in a simplified yet reliable manner. The parameters obtained for the first-row atoms Li-Ne are given and the quality of such an analytical representation is discussed.