Desorption of hydrogen from light metal hydrides: concerted electronic rearrangement and role of H⋯H interactions

Abstract

A theoretical study of the desorption of hydrogen from rhombic Group 1 metal hydride dimers reveals a concerted reorganisation of the electron density for the M–H and H–H moieties as the reaction coordinate is traversed and a closed-shell H⋯H interaction evolves into a covalent H₂ bond. The central role played by homopolar dihydrogen bonding in this process is revealed and analysed.