Electronic Energy of the Hydrogen Molecule Ground State by the Local-Energy Method

Abstract

The least-squares local-energy method is applied to the hydrogen molecule in greater detail. Equations are given for the Hamiltonian operator and local energy for diatomic molecules in the mixed interelectronic-confocal elliptic coordinate system. Wavefunctions with up to 22 terms and larger numbers of points are considered and it is shown that both lead to values for the dissociation energy that are within ±0.0001 hartrees of the exact value, 0.1744 hartrees.