Electrostatic Potential-Density Relationships in Molecules

摘要

In this work,we present Hartree-Fock and density functional theory nuclear electrostatic potential-density relationships for several homonuclear diatomic molecules.The results of our calculations are encouraging with relatively low errors in the energies.Implications for the application of this work to novel molecular energy equations as well as the need for further improvement of these newly proposed relationships in molecules have been addressed.