Hydrogen bonds vibrational line shapes

VIBRATIONAL LINE SHAPES, SPECTRAL DIFFUSION, AND HYDROGEN BONDING IN LIQUID WATER... 

We have described our most recent efforts to calculate vibrational line shapes for liquid water and its isotopic variants under ambient conditions, as well as to calculate ultrafast observables capable of shedding light on spectral diffusion dynamics, and we have endeavored to interpret line shapes and spectral diffusion in terms of hydrogen bonding in the liquid. Our approach uses conventional classical effective two-body simulation potentials, coupled with more sophisticated quantum chemistry-based techniques for obtaining transition frequencies, transition dipoles and polarizabilities, and intramolecular and intermolecular couplings. In addition, we have used the recently developed time-averaging approximation to calculate Raman and IR line shapes for H20 (which involves... 

J. L. Skinner, B. M. Auer, and Y. S. Lin, Adv. Chem. Phys., 142, 59 (2009). Vibrational Line Shapes, Spectral Diffusion, and Hydrogen Bonding in Liquid Water. 

Cyclic dimers of carboxylic acids represent important model systems forming two coupled intermolecular hydrogen bonds [Fig. 15.1 (d), inset of Fig. 15.4]. The linear vibrational spectra of carboxylic acid dimers have been studied in detail, both in the gas and the liquid phase, and a substantial theoretical effort has been undertaken to understand the line shape of their 0-H and/or O-D stretching bands. In contrast, there have been only a few experiments on the nonlinear vibrational... 

Figure 5. CH2 vibrational modes. Small circles represent hydrogen, and large circles represent carbon. Wedge-shaped heavy lines represent the bond in front of the plane of the page, and wedge-shaped dashed lines represent the bond behind the plane of the page.

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