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Microscopic pair potentials and the physical properties of the condensed phase of parahydrogen

Jieru HuMassimo Boninsegni
Dec 2022
摘要
Equilibrium physical properties of the solid and liquid phases ofparahydrogen, computed by first principle computer simulations, are comparedfor different choices of pairwise, spherically symmetric intermolecularpotentials. The most recent ab initio potential [Patkowski et al., J. Chem.Phys., 2008, 129, 094304], which has a stiffer repulsive core than the commonlyused Silvera-Goldman, yields results for structural quantities in betteragreement with the most recent experimental measurements, while possiblyoverestimating the kinetic energy per molecule by as much as 10%. Altogether,the comparison between theory and the available experimental evidence suggeststhat the potential of Patkowski et al. may be a better choice for simulationsof condensed phases of parahydrogen at moderate pressure.
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