Applicability of the SCF-Xα-SW method in the study of the stability of doubly positive microclusters: N⁺⁺₂

Abstract

The effect of the overlapping sphere modification of the muffin-tin SCF-Xα-SW scheme on the potential energy curve of N⁺⁺ ₂ is discussed. Overlapping spheres are used whereby the atomic sphere radii are uniformly increased by 30 per cent with respect to the tangent sphere situation. This procedure which has previously been shown to be successful in predicting equilibrium bond lengths for ground-state molecules, now for the doubly ionized N₂ molecule results in a potential energy curve in fair agreement with other published data. In particular the so-obtained potential energy curve shows a distinct minimum, whereas the uncorrected muffin-tin scheme gives rise to a repulsive potential energy curve.