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Issue 12, 2006
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Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions

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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.

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

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Publication details

The article was received on 31 Oct 2005, accepted on 20 Jan 2006 and first published on 13 Feb 2006


Article type: Invited Article
DOI: 10.1039/B515409J
Citation: Phys. Chem. Chem. Phys., 2006,8, 1357-1370
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    Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions

    R. C. Lochan and M. Head-Gordon, Phys. Chem. Chem. Phys., 2006, 8, 1357
    DOI: 10.1039/B515409J

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