Vibrational spectroscopy of interacting water molecules

I will discuss a new simulation model for water that includes three-body interactions explicitly, and describe our theoretical approach for calculating OH-stretch spectroscopic observables. I will present illustrative examples, involving pump-probe energy-transfer-induced anisotropy decay in liquid water, IR and Raman line shapes in ice Ih, phase-sensitive SFG spectra of the liquid/vapor interface, and energetics and IR spectra for the different conformations of the water hexamer.