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High quality research in physical chemistry, chemical physics and biophysical chemistry.
Invited Article
Phys. Chem. Chem. Phys., 2006, 8, 1357 - 1370, DOI: 10.1039/b515409j
Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
Rohini C. Lochan and Martin Head-Gordon
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.
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