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.
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 [10.1103/PhysRevLett.83.2218].
Static structure and dynamical correlations in high pressure H2S
BERNASCONI, MARCO;
1999
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.
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