DETERMINATION OF ELECTRONIC ENERGIES FROM EXPERIMENTAL ELECTRON-DENSITIES

An electrostatic energy expression due to Politzer is used to calculate total electronic energies from experimentally determined charge density functions. When partitioned as suggested in this paper, Pulitzer's expression is useful for indicating the effects of bond formation, and for diagnosing problems in the charge density function. Application to experimental charge density data for beryllium and diamond crystal is reported. Some binding energies are also calculated, but caution is recommended in interpreting these values. © 1979 American Institute of Physics.