HyDRA Database
A curated, growing experimental database of hydrogen-bonded water OH stretching fundamental vibration wavenumbers
in vacuum-isolated neutral monohydrate complexes at low temperature. Suggestions for further published experimental
entries (mail to msuhm@gwdg.de) are welcome. If there is evidence for anharmonic resonances affecting the OH
stretching mode, the raw wavenumber value for the dominant spectroscopic signal (upper graph) is complemented
by a deperturbed value (lower graph) which corresponds to the intensity centroid, assuming that the resonance
partners carry negligible intrinsic intensity (dark states).
For further information on the HyDRA project,
please consult https://doi.org/10.1039/D2CP01119K
and https://doi.org/10.1039/d3cp01216f.
The database may serve as a training platform for future HyDRA blind challenges.
Hydrogen bond-induced redshifts from the water monomer symmetric stretching vibration may be calculated by
subtracting the OH stretching fundamental wavenumber from 3657cm-1.
Details
Please select a point
Molecule: | |
CAS-Number: | |
Hill System: | |
DOI: | |
Comment: |
Raw (dominant signal): | |
Deperturbed (intensity centroid): |