The electrostatic calculation of molecurlar energies - III. The binding energies of saturated molecules

Abstract

A technique for calculating the binding energy of any saturated molecule is developed.The method is based on an application of the electrostatic theorem, discussed in earlier parts, to paired-electron orbital wave functions.These wave functions include both molecular-orbital and valence-bond functions as special cases.The resulting numerical computations are sufficiently simple to be carried through without approximation even for complex molecules. The method is applied to the lithium molecule and the lithium hydride molecule, and yields results in good agreement with experiment. The choice of wave functions for calculations on other molecules is discussed.