The Energy of the Hydrogen Molecule

Abstract

A simple two‐parameter variational function has been used to calculate the energy of normal H2. The first parameter is the usual scale factor; the second parameter is a distance of displacement of the atomic orbitals (see Fig. 1). The best potential energy is obtained as approximately 96 kcal per mole for internuclear separation 1.45 a 0. The behavior of the new parameter as a function of internuclear separation is discussed.