Beryllium-beryllium bonding. 2. Stability of polyatomic dications Be2Hn2+, for n = 1-4

Abstract

This ab initio study on the equilibrium geometries and stabilities of the title dications indicates that on the ground surface at least two (Be 2 H 2+ ) or three (Be 2 H 2 2+ , Be 2 H 3 2+ ) conformations are metastable (quasi-bound). Metastability is essentially governed by the stability of the BeBe bond since attractions of H or H 2 are endothermic reactions. Be 2 H 2+ is bent and 0.5 eV more stable than the linear isomer