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

Journal of Chemical Physics, ISSN: 0021-9606, Vol: 128, Issue: 10, Page: 104507
2008
  • 35
    Citations
  • 0
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  • 32
    Captures
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Metrics Details

  • Citations
    35
    • Citation Indexes
      35
  • Captures
    32

Article Description

Characterizing the dynamics of the OH stretch in isotopically substituted liquid water (HOD in D2 O) in terms of three-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 three-point correlation functions are sensitive to this motion, unlike two-point correlation functions, and can select sets of trajectories which linger in the area of the transition state. Three-dimensional-infrared correlation spectroscopy could potentially measure these dynamics, though motional narrowing significantly changes the shape of the resulting spectra. © 2008 American Institute of Physics.

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