Stability of Doubly Charged Transition-Metal Dimers

The spatial dependence of the interaction potentials in doubly charged dimers of transition-metal atoms has been calculated by use of both the tight-binding and the self-consistent-field linear combination of atomic orbitals-molecular orbitals methods. The study reveals an interesting correlation between the stability of the doubly charged dimers and their electronic structure. Situations have been identified where the charged dimers can exist in metastable states so long that their metastability may be impossible to observe.