Static structure and dynamical correlations in high pressure H2S

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

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

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
Volume83
Issue number11
Publication statusPublished - Sep 13 1999

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static models
hydrogen
scattering
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Rousseau, R., Boero, M., Bernasconi, M., Parrinello, M., & Terakura, K. (1999). Static structure and dynamical correlations in high pressure H2S. Physical Review Letters, 83(11), 2218-2221.

Static structure and dynamical correlations in high pressure H2S. / Rousseau, Roger; Boero, Mauro; Bernasconi, Marco; Parrinello, Michele; Terakura, Kiyoyuki.

In: Physical Review Letters, Vol. 83, No. 11, 13.09.1999, p. 2218-2221.

Research output: Contribution to journalArticle

Rousseau, R, Boero, M, Bernasconi, M, Parrinello, M & Terakura, K 1999, 'Static structure and dynamical correlations in high pressure H2S', Physical Review Letters, vol. 83, no. 11, pp. 2218-2221.
Rousseau R, Boero M, Bernasconi M, Parrinello M, Terakura K. Static structure and dynamical correlations in high pressure H2S. Physical Review Letters. 1999 Sep 13;83(11):2218-2221.
Rousseau, Roger ; Boero, Mauro ; Bernasconi, Marco ; Parrinello, Michele ; Terakura, Kiyoyuki. / Static structure and dynamical correlations in high pressure H2S. In: Physical Review Letters. 1999 ; Vol. 83, No. 11. pp. 2218-2221.
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