Sean Garrett-Roe - Three-point frequency fluctuation correlation functions of the  OH-stretch in liquid water

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      Publication Details (including relevant citation   information):

      Garrett-Roe, S. and Hamm, P.  J. Chem. Phys.  128, 104507 (2008).


      Characterizing the dynamics of the OH stretch in isotopically   substituted liquid water (HOD in D2 O) in terms of 3-point   frequency fluctuation correlation functions and joint probability   densities shows that dynamics during hydrogen bond rearrangements   occur primarily along a coordinate which is perpendicular to the   spectroscopic coordinate. Molecular dynamics simulations show   that 3-point correlation functions are sensitive to this motion,   unlike 2-point correlation functions, and can select sets of   trajectories which linger in the area of the transition state.   3D-IR correlation spectroscopy could potentially measure these   dynamics, though motional narrowing significantly changes the   shape of the resulting spectra.

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