The effect of protonation of pure hydrogen clusters is investigated at low temperature using a combination of path-integral simulations and first-principles electronic structure calculations. The added proton gets trapped as a very localized H₃⁺ impurity in the cluster core, and is surrounded by stable shells of solvating H₂ molecules. These clusters are frozen with respect to the translational degrees of freedom, while the H₂ ligands undergo large-amplitude rotations. The classical approximation for the nuclei fails to account for this effect which is akin to plastic behavior in crystals.
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Štich et al. (1997) studied this question.
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