Isotope Effects and Fermi Resonance in Hydrogen Bonds: A New Model
Abstract
A new and simple numerical model of O-H-O hydrogen bond dynamics is presented. The model accurately reproduces the well-known dependence of the O-H stretching mode on the hydrogen bond length. Other general properties of hydrogen bonds are also reproduced: The Ubbelohde effect and anomalously low isotope shifts. A specific comparison of the model calculations with the observed pressure dependence of the stretching mode in ice VII provides a strong support for the model. A Fermi resonance is predicted to be a major feature of all O-H-O hydrogen bonds of about 2.6 Å length.
- Publication:
-
Physical Review Letters
- Pub Date:
- December 1998
- DOI:
- 10.1103/PhysRevLett.81.5449
- Bibcode:
- 1998PhRvL..81.5449I