Apr 25, 2006

Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions

Physical Chemistry Chemical Physics : PCCP
Rohini C Lochan, Martin Head-Gordon

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.

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Citations

Mentioned in this Paper

Static Electricity
Complex (molecular entity)
Hydrogen
Metals
Greenhouse Effect
Hydrogen Bonding
Ligands Activity
Ligands

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