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Open Access Publications from the University of California

Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 mm

  • Author(s): Cole, WTS
  • Farrell, JD
  • Wales, DJ
  • Saykally, RJ
  • et al.

Clusters of eight water molecules play an important role in theoretical analysis of aqueous structure and dynamics but have proven to be challenging experimental targets. Here we report the high-resolution spectroscopic characterization of the water octamer. Terahertz (THz) vibration-rotation-tunneling (VRT) spectroscopy resolved 99 transitions with 1 part per million precision in a narrow range near 46.5 wave numbers, which were assigned to the h16octamer via detailed isotope dilution experiments. Fitting to a semirigid symmetric top model supports predictions of two coexisting cuboidal structures and provides precise values for the changes in their rotational constants. Comparison with theory and previous spectroscopic data provides a characterization of the two structures and the observed torsional vibration and supports the prediction that the D2dsymmetry structure is lower in energy than the S4isomer.

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