Distortion effects and clustering of isotopic impurities in solid molecular para-hydrogen from variational Monte Carlo simulations with shadow wave functions (Articolo in rivista)

Type
Label
  • Distortion effects and clustering of isotopic impurities in solid molecular para-hydrogen from variational Monte Carlo simulations with shadow wave functions (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Operetto, F; Pederiva, F (2007)
    Distortion effects and clustering of isotopic impurities in solid molecular para-hydrogen from variational Monte Carlo simulations with shadow wave functions
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Operetto, F; Pederiva, F (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 76 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Trent, Dept Fis, I-38050 Trento, Italy; CNR, Natl Simulat Ctr, INFM DEMOCRITOS, I-34014 Trieste, Italy (literal)
Titolo
  • Distortion effects and clustering of isotopic impurities in solid molecular para-hydrogen from variational Monte Carlo simulations with shadow wave functions (literal)
Abstract
  • We employed a fully optimized shadow wave function 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. (literal)
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