A new glance at HCl-monohydrate spectroscopy, using on-the-fly dynamics.
On-the-fly dynamics is used to analyze the remarkably anharmonic infrared spectroscopy of crystalline HCl monohydrate, an ionic solid composed of H3O+ and Cl-. The dominant intense infrared feature is shown to originate from specific sections of the hydronium trajectory, in which one of the H-atoms interacts strongly with a neighboring Cl-.
Buch
V
V
The Fritz Haber Institute for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel. viki@fh.huji.ac.il
Mohamed
F
F
Parrinello
M
M
Devlin
J P
JP