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A new glance at HCl-monohydrate spectroscopy, using on-the-fly dynamics

V Buch1, F Mohamed, M Parrinello

  • 1The Fritz Haber Institute for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel. viki@fh.huji.ac.il

The Journal of Chemical Physics
|January 19, 2007
PubMed
Summary

On-the-fly dynamics revealed that the infrared spectroscopy of crystalline HCl monohydrate is highly anharmonic. Specific hydronium trajectories, involving hydrogen-chlorine interactions, explain the intense infrared absorption in this ionic solid.

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