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Tunnelling and zero-point motion in high pressure ice.

Author(s) : BENOIT M., MARX D., PARRINELLO M.

Type of article: Article

Summary

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.

Details

  • Original title: Tunnelling and zero-point motion in high pressure ice.
  • Record ID : 1999-1388
  • Languages: English
  • Source: Nature - vol. 392 - n. 6673
  • Publication date: 1998/03/19
  • Document available for consultation in the library of the IIR headquarters only.

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