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 H 3 O + and Cl − . The dominant intense infrared feature is shown to originate from specific sections of the hydronium trajectory, in which one of the H-a...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2007-01, Vol.126 (2), p.021102-021102-3
Main Authors: Buch, V., Mohamed, F., Parrinello, M., Devlin, J. P.
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:On-the-fly dynamics is used to analyze the remarkably anharmonic infrared spectroscopy of crystalline HCl monohydrate, an ionic solid composed of H 3 O + 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 − .
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2426333