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Study of distortion effects and clustering of isotopic impurities in solid molecular para-hydrogen by Shadow Wave Functions

Francesco Operetto·Francesco Pederiva
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Abstract

We employed a fully optimized Shadow Wave Function (SWF) in combination with Variational Monte Carlo techniques to investigate the properties of HD molecules and molecular ortho-deuterium (o-D_2) in bulk solid para-hydrogen (p-H_2). Calculations were performed for different concentrations of impurities ranging from about 1% to 25% at the equilibrium density for the para-hydrogen crystal. By computing the excess energy both for clustered and isolated impurities we tried to determine a limit for the solubility of HD and o-D_2 in p-H_2.

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Francesco Operetto, Francesco Pederiva. 2006-12-12. Study of distortion effects and clustering of isotopic impurities in solid molecular para-hydrogen by Shadow Wave Functions. https://doi.org/10.1103/physrevb.76.174517

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