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 language | English |
|---|---|
| Pages (from-to) | 2218-2221 |
| Number of pages | 4 |
| Journal | Physical Review Letters |
| Volume | 83 |
| Issue number | 11 |
| Publication status | Published - Sep 13 1999 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
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 journal › Article
}
TY - JOUR
T1 - Static structure and dynamical correlations in high pressure H2S
AU - Rousseau, Roger
AU - Boero, Mauro
AU - Bernasconi, Marco
AU - Parrinello, Michele
AU - Terakura, Kiyoyuki
PY - 1999/9/13
Y1 - 1999/9/13
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=4043150938&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=4043150938&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:4043150938
VL - 83
SP - 2218
EP - 2221
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 11
ER -