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. Author manuscript; available in PMC: 2021 Aug 12.
Published in final edited form as: Chem Rev. 2020 Jun 29;120(15):7152–7218. doi: 10.1021/acs.chemrev.9b00813

Figure 20.

Figure 20.

Reproduced with permission from Figure 2 of Ref.413. (a) DFT calculations of the OH stretch vibrational frequency, ω10, of HOD in various environments, including (black) a gas-phase monomer, (red) a water hexamer at 80 K, (blue) liquid water, (green) ice Ih at 100 K, and (orange) the water/vacuum interface. The dashed line is a spectroscopic map in terms of the electric field, E, along the OH bond evaluated at the site of the H atom. (b) Calculated anharmonicity, Δ, of the OH vibration. Copyright 2013 The American Chemical Society.