High-resolution rovibrational analysis of vibrational states of A2 symmetry of the dideuterated methane CH2D2: The levels v5 and v7 + v 9

O. N. Ulenikov, E. S. Bekhtereva, S. V. Grebneva, H. Hollenstein, M. Quack

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The infrared spectrum of the CH2D2 molecule has been measured in the region 900-1500 cm-1 on a Bomem DA002 Fourier transform spectrometer with a resolution of 0.0024 cm-1 (FWHM, unapodized). Transitions belonging to the hot bands 7 + 9- 7, 7 + 9- 9, 5 + 7-5, and 5 + 9-5 were extracted from the recorded spectra to determine the rovibrational energies of the A2 symmetry vibrational states (v7 = v9 = 1) at 2329.698 cm-1 and (v5 = 1) at 1331.409 cm-1. Vibrational energies as well as rotational and centrifugal distortion parameters of the (v7 = v9=1) and (v5 = 1) states were determined that reproduce the experimental rovibrational energy levels of the (v7 = v9 = 1) and (v5 = 1) vibrational states with a drms deviation of 0.0017 and 0.0006 cm-1, respectively. The results are discussed in relation to the equilibrium structure of methane, which is redetermined here from the experimental data, and in relation to its potential hypersurface and anharmonic vibrational dynamics.

Original languageEnglish
Pages (from-to)3371-3386
Number of pages16
JournalMolecular Physics
Issue number20-21
Publication statusPublished - 1 Oct 2006



  • Dideuterated methane
  • Infrared spectroscopy
  • Isotopes
  • Methane structure
  • Rovibrational analysis
  • Vibrational states

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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