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arXiv · 1303.1169

Pair potentials and equation of state of solid parahydrogen to megabar pressure

Tokunbo Omiyinka·Massimo Boninsegni
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Abstract

We compute by means of Quantum Monte Carlo simulations the equation of state of bulk solid {para}hydrogen extrapolated to zero temperature, up to a pressure of ~ 2 MBar. We compare the equation of state yielded by three different pair potentials, namely the Silvera-Goldman, Buck and one recently proposed by Moraldi, modified at short distances to include a repulsive core, missing in the originally proposed potential. The Moraldi pair potential yields an equation of state in very good agreement with experiment at megabar pressures, owing to its softer core, and is at least as accurate as the SG or the Buck at saturated vapour pressure. Estimates for the experimentally measurable kinetic energy per molecule are provided for all pair potentials.

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Tokunbo Omiyinka, Massimo Boninsegni. 2013-07-23. Pair potentials and equation of state of solid parahydrogen to megabar pressure. https://doi.org/10.1103/physrevb.88.024112

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