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Effet tunnel et effet de point zéro dans la glace sous pression.

Tunnelling and zero-point motion in high pressure ice.

Auteurs : BENOIT M., MARX D., PARRINELLO M.

Type d'article : Article

Résumé

The authors investigate the role of quantum effects in proton ordering and hydrogen-bond symmetrization within ice at high pressure by using a simulation technique that treats both electrons and nuclei quantum mechanically. They find that the proton-ordered structure at low pressure, with asymmetric hydrogen bonds transforms on increasing pressure to a proton-disordered asymmetric phase owing to translational proton tunnelling. On further compression, the zero-point fluctuations lead to strongly delocalized protons and hydrogen-bond symmetrization. Only at still higher pressures does the double-well potential become transformed into a single well, whereupon the protons again become increasingly localized.

Détails

  • Titre original : Tunnelling and zero-point motion in high pressure ice.
  • Identifiant de la fiche : 1999-1388
  • Langues : Anglais
  • Source : Nature - vol. 392 - n. 6673
  • Date d'édition : 19/03/1998
  • Document disponible en consultation à la bibliothèque du siège de l'IIF uniquement.

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