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Pseudorotation in the D2O trimer.

S Suzuki1, G A Blake

  • 1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena 91125, USA.

Chemical Physics Letters
|November 4, 1994
PubMed
Summary
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Researchers observed far-infrared spectra of argon/deuterium oxide supersonic expansions, identifying a new c-type band. This band is attributed to the cyclic water trimer, providing insights into its molecular structure and dynamics.

Area of Science:

  • Molecular spectroscopy
  • Quantum chemistry
  • Intermolecular forces

Background:

  • Water clusters are fundamental to understanding hydrogen bonding.
  • The cyclic water trimer ((D2O)3) is a key species in water cluster research.
  • Previous studies have characterized some vibrational and rotational properties of water clusters.

Purpose of the Study:

  • To investigate the far-infrared spectra of argon/deuterium oxide supersonic expansions.
  • To identify and characterize the cyclic water trimer ((D2O)3).
  • To refine theoretical models of water trimer dynamics.

Main Methods:

  • Recording far-infrared spectra of Ar/D2O supersonic expansions.
  • Analyzing spectral features to identify molecular species and transitions.

Related Experiment Videos

  • Fitting observed band positions to effective one-dimensional potentials.

    • Main Results:

    • Observation of a new c-type band centered at 41.1 cm-1.
    • Attribution of this band to the cyclic water trimer ((D2O)3).
    • Determination of ground state rotational constants consistent with previous studies.
    • Discrepancy between experimental data and theoretical predictions for the pseudorotation barrier.

    Conclusions:

    • The cyclic water trimer exhibits distinct spectral features in the far-infrared region.
    • Experimental findings suggest a larger pseudorotation barrier or moment of inertia than theoretically predicted.
    • Estimated transition frequencies can guide future experimental investigations of water trimer dynamics.