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Orthogonalized diabatic (dashed curves) potential energy curves of LiH as a function of interatomic separation, transformed from the nonorthogonal VB-diabatic states in Figure 3(a) by (a) direct Gram-Schmidt (GS) orthogonalization, (b) GS-projection of mixed of 2s and 2p covalent states, (c) 2s-2p mixing scaled by the overlap integral, and (d) as in (c) along with a small amount of 25% 2s state added to the ionic state. The adiabatic potential energy curves are shown as solid curves.
