Vibrational spectra of molecules, such as infrared IR, Raman or resonance Raman spectra, encode rich information about chemical bonds, intermolecular forces, and molecular structures. These spectra may be strongly modified by interactions with complex environments, such as a polar solvent, a protein matrix or interfaces in the condensed phase. The assignment of vibrational bands to molecular structures and motions is often tedious for polyatomic molecules. Therefore, theory has become increasingly important to provide a framework to decipher information that is encoded in vibrational spectra. I will discuss results from joint experimental and theoretical studies of water at various interfaces (hydrophobic and polar solids and biological) using a density functional theory based molecular dynamics approach to IR spectroscopy.

Vibrational spectroscopy of water at interfaces

243rd National Meeting (2012)

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