Summary
In this note, the performance of methods based on density functional theory (DFT) to deal with hydrogen bonding interactions (HBI) is addressed by comparing geometries, harmonic vibrations and binding energies with those obtained by well-establishedab initio techniques on the gas phase adducts (FH)2, FH/CO and FH/NH3. Anharmonic F-H stretching mode was also studied in detail. The best combination of functional and basis set is selected and has then been used to model the isolated hydroxyl groups at the silica surface (using H3SiOH (SIL)) and the Bronsted site present in the zeolite cavities (using H3Si(OH)AlH3 (BRO)), both ree and in interaction with NH3, H2O and CO molecules. Comparison with MP2 and available experimental data is discussed.
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Ugliengo, P., Civalleri, B. & Garrone, E. Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems. Nouv Cim D 19, 1765–1771 (1997). https://doi.org/10.1007/BF03185373
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DOI: https://doi.org/10.1007/BF03185373