PROTON DYNAMICS IN THE HYDROGEN-BOND - THE INELASTIC NEUTRON-SCATTERING SPECTRUM OF POTASSIUM HYDROGEN CARBONATE AT 5-K
We report the inelastic neutron scattering (INS) spectrum from KHCO3 powder (5 K). The spectrum has been analysed by the frequency and intensity normal coordinate refinement program CLIMAX. The final force field indicates that the proton bending modes in the OH...O bond are independent of other defo...
| Hauptverfasser: | , , |
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| Format: | Journal article |
| Sprache: | English |
| Veröffentlicht: |
1988
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| Zusammenfassung: | We report the inelastic neutron scattering (INS) spectrum from KHCO3 powder (5 K). The spectrum has been analysed by the frequency and intensity normal coordinate refinement program CLIMAX. The final force field indicates that the proton bending modes in the OH...O bond are independent of other deformation modes, but that the stretching modes interact strongly. This is interpreted in terms of a significant ionic character for the hydrogen bond. Based upon simple calculations for its position and intensity an INS mode at ≈ 220 cm-1 is tentatively assigned to a tunneling transition for the proton. © 1988. |
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