Energy Differences from Electrostatic Potentials at Nuclei

摘要

The energy differences between atoms and between molecules that contain only one non-common atom can be expressed with a high degree of accuracy in terms of the electrostatic potentials at the non-common nucleus. The energy is given as a sum of terms, rather than a difference. In many instances, electrostatic potentials obtained from Hartee-Fock wave functions give energy differences which are more accurate than the Hartee-Fock delta E.