Elsevier, Journal of Molecular Structure, 1-3(967), p. 89-93
DOI: 10.1016/j.molstruc.2009.12.044
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Inelastic neutron scattering and solid state quantum chemistry calculations are applied to investigate the lattice vibrations in crystalline potassium hydrogen phthalate containing very short intermolecular OH⋯O hydrogen bond (2.529Å). The inelastic neutron scattering spectrum is interpreted in the energy range 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 OH⋯O bond is mapped and a considerable contribution of anharmonicity (about 24%) to the antisymmetric OHO stretching vibration is calculated.