Stability and physicochemical reactions of light dications

The authors present theoretical results on the stability of Be 2 2+ , BeH 2+ , BH 2+ , BeHe 2+ and BeLi + . The wavefunctions and potential energy curves have been obtained with large basis sets to account properly for the ionic structures and the correct shape of the curves. The ground-state potential curve of the first three molecules is dissociative with a local minimum. However, the previously predicted BH 2+ does not seem to exist since its potential is found not to support any vibrational levels. BeHe 2+ and BeLi + are thermodynamically stable. The tunnelling widths of the BeH 2+ and Be 2 2+ lowest rovibrational resonances are negligible at room temperatures. Using the stable light dications as reactants, highly exothermic physicochemical reactions are possible.