title: 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.
authors.affiliation: Department of Chemistry, University of New Brunswick, P.O. Box 4400, Fredericton, N.B., Canada E3B 5A3. dwolsten@unb.ca smcgrady@unb.ca.
authors.forename: David J
authors.initials: DJ
authors.lastname: Wolstenholme
authors.forename: Matthew M D
authors.initials: MM
authors.lastname: Roy
authors.forename: Michael E
authors.initials: ME
authors.lastname: Thomas
authors.forename: G Sean
authors.initials: GS
authors.lastname: McGrady