Static structure and dynamical correlations in high pressure H2S

Roger Rousseau, Mauro Boero, Marco Bernasconi, Michele Parrinello, Kiyoyuki Terakura

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


The structure and dynamics of H2S phase IV is investigated via first-principles calculations. The weakness of the hydrogen bonding allows for slow rotational flipping and large fluctuations of the S atoms around their average positions. The S motion is large and correlated and is responsible for the presence of short S-S bonds that are created and destroyed in a dynamical fashion. Our simulated structure, compatible with experimental scattering data, differs from the previous static models: dynamical correlations in the S positions are essential for a correct description of H2S phase IV.

Original languageEnglish
Pages (from-to)2218-2221
Number of pages4
JournalPhysical review letters
Issue number11
Publication statusPublished - Jan 1 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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