Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes

Editorial and Review

Authors

  • Manuel Goubet
  • Bruno Madebène
  • Marius Lewerenz

DOI:

https://doi.org/10.2533/000942904777677803

Keywords:

Hydrogen-bonded complexes, Hydrogen fluoride, Thirane, Vibrational dynamics, Water

Abstract

We report anharmonic vibrational analyses of the coupling between the red-shifted high frequency HFstretching vibrations and low frequency intermolecular modes in the hydrogen-bonded complexes thiirane-HF and H2 O-HF. The important non-diagonal anharmonicities found in high-level ab initio calculations are consistent with recent experimental results. The physical origin of the coupling mechanism implies that a physically correct treatment of hydrogen-bond induced vibrational red shifts requires a vibrational treatment far beyond the customary one-dimensional approach combined with large basis set electronic structure calculations.

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Published

2004-05-01

Issue

Section

Scientific Articles

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