Stability and physicochemical reactions of light dications

Abstract

The authors present theoretical results on the stability of Be22+, BeH2+, BH2+, BeHe2+ 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 BH2+ does not seem to exist since its potential is found not to support any vibrational levels. BeHe2+ and BeLi+ are thermodynamically stable. The tunnelling widths of the BeH2+ and Be22+ lowest rovibrational resonances are negligible at room temperatures. Using the stable light dications as reactants, highly exothermic physicochemical reactions are possible.