Inelastic neutron scattering and solid state quantum chemistry calculations are applied to investigate thelattice vibrations in crystalline potassium hydrogen phthalate containing very short intermolecularO-H...O hydrogen bond (2.529 A). The inelastic neutron scattering spectrum is interpreted in the energyrange 30-3500 cm-1 using the density function theory approach within the harmonic approximation.The one-dimensional potential of the proton moving along the short O-H...O bond is mapped and a considerablecontribution of anharmonicity (about 24%) to the antisymmetric OHO stretching vibration iscalculated.
Inelastic neutron scattering and DFT study of potassium hydrogen phthalate
Daniele Colognesi
2010
Abstract
Inelastic neutron scattering and solid state quantum chemistry calculations are applied to investigate thelattice vibrations in crystalline potassium hydrogen phthalate containing very short intermolecularO-H...O hydrogen bond (2.529 A). The inelastic neutron scattering spectrum is interpreted in the energyrange 30-3500 cm-1 using the density function theory approach within the harmonic approximation.The one-dimensional potential of the proton moving along the short O-H...O bond is mapped and a considerablecontribution of anharmonicity (about 24%) to the antisymmetric OHO stretching vibration iscalculated.File in questo prodotto:
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Descrizione: Inelastic neutron scattering and DFT study of potassium hydrogen phthalate
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