Calculation of potential energy of molecules and kinetic energy of electrons on Slater functions basis

Abstract

In this work, common analytical expression for potential energies of molecules (interaction energy between electrons and nuclear, and between electrons), and kinetic energies of electrons have been obtained. As basis functions Slater , Atomic Orbitals have been used. By applying Hartree-Fock-Roothaan method, calculations for some two atomic molecules with closed and open electronic shells have been carried out. The accuracy of the calculations have been checked by virial theorem.