Spectra of dangling OH bonds in amorphous ice: Assignment to 2- and 3-coordinated surface molecules

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Abstract
Interpretation is provided for the recently measured stretch spectra of the dangling OH and OD bonds in amorphous ice deposits. The spectral bands are doublets; the higher and the lower frequency feature of each doublet is assigned respectively to 2‐ and 3‐coordinated water molecules on the surface. The assignment is based on combined computational and experimental evidence. Annealing of 2‐coordinated surface molecules is demonstrated in a simulated amorphous H2O cluster.