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Strong intermolecular coupling between the HF stretching and H2O bending vibrations in HF:H2O binary amorphous solids: breakdown of the electrostatic description of the hydrogen bond.
- Source :
-
The Journal of chemical physics [J Chem Phys] 2011 Mar 21; Vol. 134 (11), pp. 114522. - Publication Year :
- 2011
-
Abstract
- The coupling mechanism between the HF stretching and H(2)O bending vibrations observed in the infrared spectra of HF:H(2)O binary amorphous solids is analyzed using a simple cluster model. The intermolecular vibrational coupling derived from electrostatic potentials is one order of magnitude smaller, and of the opposite sign, than that obtained from electronic structure-based potentials. This highlights the distinctively covalent character of strong H-bonds and unveils fundamental weaknesses of electrostatic descriptions of vibrational energy transfer in liquid water and aqueous solutions.
Details
- Language :
- English
- ISSN :
- 1089-7690
- Volume :
- 134
- Issue :
- 11
- Database :
- MEDLINE
- Journal :
- The Journal of chemical physics
- Publication Type :
- Academic Journal
- Accession number :
- 21428647
- Full Text :
- https://doi.org/10.1063/1.3562368