A new glance at HCl-monohydrate spectroscopy, using on-the-fly dynamics |
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| Authors: | Buch V Mohamed F Parrinello M Devlin J P |
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| Affiliation: | The Fritz Haber Institute for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel. viki@fh.huji.ac.il |
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| Abstract: | 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-. |
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