title: A new glance at HCl-monohydrate spectroscopy, using on-the-fly dynamics.
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-.
authors.affiliation: The Fritz Haber Institute for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel. viki@fh.huji.ac.il
authors.forename: V
authors.initials: V
authors.lastname: Buch
authors.forename: F
authors.initials: F
authors.lastname: Mohamed
authors.forename: M
authors.initials: M
authors.lastname: Parrinello
authors.forename: J P
authors.initials: JP
authors.lastname: Devlin