Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes
Editorial and Review
DOI:
https://doi.org/10.2533/000942904777677803Keywords:
Hydrogen-bonded complexes, Hydrogen fluoride, Thirane, Vibrational dynamics, WaterAbstract
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.Downloads
Published
2004-05-01
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Scientific Articles
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Copyright (c) 2004 Swiss Chemical Society
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How to Cite
[1]
M. Goubet, B. Madebène, M. Lewerenz, Chimia 2004, 58, 291, DOI: 10.2533/000942904777677803.