Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1411128 | Journal of Molecular Structure | 2010 | 5 Pages |
Abstract
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 OHâ¯O hydrogen bond (2.529 Ã
). The inelastic neutron scattering spectrum is interpreted in the energy range 30-3500 cmâ1 using the density function theory approach within the harmonic approximation. The one-dimensional potential of the proton moving along the short OHâ¯O bond is mapped and a considerable contribution of anharmonicity (about 24%) to the antisymmetric OHO stretching vibration is calculated.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Mariana Derzsi, Daniele Colognesi,