Figure 10.

Breakdown of the binding energy curve of H₂ and its kinetic and potential components in terms of inter-atomic and intra-atomic contributions for different quasi-atomic choices: the unscaled 1s^H orbitals (left), the contracted 1s^* orbitals (center), and the contracted+polarized orbitals (right). The dotted green curve V_pen is the interpenetration enhancement energy of Eq. 14b. It is included in the green inter-atomic potential energy curve. Energies in milli-hartree. Abscissa = internuclear distance in bohrs.