The electrostatic calculation of molecular energies - IV. Optimum paired-electron orbitals and the electrostatic method

Abstract

Equations which determine the optimum form of paired-electron orbitals are derived. It is shown that for large nuclear separations these equations become the Hartree-Fock equa­tions for appropriate valence states of the separated atoms. An electrostatic interpretation of chemical bonding is developed using optimum paired-electron orbital functions. For these wave functions this simple procedure yields results identical with those obtained by the conventional method of calculation based on the Hamiltonian integral. Numerical computations by the electrostatic method are also discussed.