We outline a computational strategy for calulating OH stretch vibrational spectra for water.   The strategy involves electronic structure, quantum, classical, and statistical mechanics.   The types of spectroscopy include IR, Raman, 2DIR, SFG, and 2DSFG.   The phases studied include the bulk liquid, the liquid/vapor interface, crystalline and amorphous ices, and clusters.

Using electronic structure, quantum mechanics, classical mechanics, and statistical mechanics to calculate vibrational spectroscopy of water

248th National Meeting (2014)

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