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The Geometry and Force Field of Thioformaldehyde

Carter1, Handy

  • 1Department of Chemistry, University of Reading, Whiteknights, RG6 2AD, United Kingdom

Journal of Molecular Spectroscopy
|December 16, 1998
PubMed
Summary

Researchers refined thioformaldehyde

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Area of Science:

  • Computational Chemistry
  • Molecular Spectroscopy

Background:

  • Accurate potential energy surfaces (PES) are crucial for understanding molecular behavior.
  • Previous variational codes were developed for formaldehyde (H2CO).

Purpose of the Study:

  • To refine the quartic potential surface of thioformaldehyde (H2CS).
  • To simultaneously optimize the molecular geometry of thioformaldehyde.
  • To accurately predict rovibrational energy levels and spectral lines.

Main Methods:

  • A six-dimensional variational code was employed.
  • Simultaneous optimization of geometry (HCS bond angle) and force field (quadratic, cubic, quartic).
  • Fitting to experimental J=0 vibrational and J=1 rotational energy levels of H2CS and D2CS.

Main Results:

  • A refined quartic potential surface for thioformaldehyde was obtained.
  • The predicted geometry is CH = 1.0856 Å, CS = 1.6110 Å, HCS = 121.88 degrees.
  • Fermi and Coriolis resonances were successfully reproduced, validating the model.

Conclusions:

  • Simultaneous optimization of geometry and force field is necessary for thioformaldehyde.
  • The refined potential surface enables accurate predictions of spectral properties.
  • Predictions for overtones, combination bands, and the unobserved nu5 fundamental of D2CS are provided.

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