title: Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions.
abstract: Intermolecular interactions between H2 and ligands, metals, and metal-ligand complexes determine the binding affinities of potential hydrogen storage materials (HSM), and thus their extent of potential for practical use. A brief survey of current activity on HSM is given. The key issue of binding strengths is examined from a basic perspective by surveying the distinct classes of interactions (dispersion, electrostatics, orbital interactions) in first a general way, and then in the context of calculated binding affinities for a range of model systems.
authors.affiliation: Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA 94720, USA.
authors.forename: Rohini C
authors.initials: RC
authors.lastname: Lochan
authors.forename: Martin
authors.initials: M
authors.lastname: Head-Gordon
mesh_terms: D017752:Greenhouse Effect; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008024:Ligands; D008670:Metals; D008958:Models, Molecular; D055672:Static Electricity
chemical_list: D008024:Ligands; D008670:Metals; D006859:Hydrogen