Joint ro-vibrational analysis of the HDS high resolution infrared data

O. N. Ulenikov, A. W. Liu, E. S. Bekhtereva, G. A. Onopenko, O. V. Gromova, L. Wan, S. M. Hu, J. M. Flaud

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

High resolution Fourier transform spectra of the HDS molecule were recorded and analyzed for the first time in the region of the bands ν1 + 2ν2 (3938.6 cm-1), ν1 + ν3 (4522.6 cm-1), 2ν2 + ν3 (4638.8 cm-1), 2ν1 + ν2 (4767.7 cm-1), ν1 + ν2 + ν3 (5525.2 cm-1), 3ν1 (5560.6 cm-1), ν1 + 2ν3 (7047.2 cm-1), and 2ν2 + 2ν3 (7123.9 cm-1). The ro-vibrational energies of the upper vibrational states of these bands together with the ro-vibrational energies of 12 other bands already studied at high resolution were used as inputs in a Global Fit analysis firstly described in [O.N. Ulenikov, G.A. Onopenko, H. Lin, J.-H. Zhang, Z.-Y. Zhou, Q.-S. Zhu, R.N. Tolchenov, J. Mol. Spectrosc. 189 (1998) 29-39]. In this case, the resonance interactions between the states (v1 v2 v3) and (v1 ± 2 v2 ∓ 1 v3 ∓ 1) were taken into account. The resulting set of 143 parameters reproduces all the experimental data (2984 vibration-rotation energies of 20 vibrational states which correspond to about 9700 ro-vibrational transitions with Jmax = 23) with accuracies comparable with the experimental uncertainties.

Original languageEnglish
Pages (from-to)32-44
Number of pages13
JournalJournal of Molecular Spectroscopy
Volume240
Issue number1
DOIs
Publication statusPublished - 1 Nov 2006

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Fourier transforms
Infrared radiation
vibrational states
Molecules
high resolution
energy
vibration
Uncertainty
molecules
interactions

Keywords

  • Fundamental bands
  • HDS isotopic species
  • Spectroscopic parameters
  • Vibration-rotation spectra

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry

Cite this

Joint ro-vibrational analysis of the HDS high resolution infrared data. / Ulenikov, O. N.; Liu, A. W.; Bekhtereva, E. S.; Onopenko, G. A.; Gromova, O. V.; Wan, L.; Hu, S. M.; Flaud, J. M.

In: Journal of Molecular Spectroscopy, Vol. 240, No. 1, 01.11.2006, p. 32-44.

Research output: Contribution to journalArticle

Ulenikov, O. N. ; Liu, A. W. ; Bekhtereva, E. S. ; Onopenko, G. A. ; Gromova, O. V. ; Wan, L. ; Hu, S. M. ; Flaud, J. M. / Joint ro-vibrational analysis of the HDS high resolution infrared data. In: Journal of Molecular Spectroscopy. 2006 ; Vol. 240, No. 1. pp. 32-44.
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AU - Onopenko, G. A.

AU - Gromova, O. V.

AU - Wan, L.

AU - Hu, S. M.

AU - Flaud, J. M.

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N2 - High resolution Fourier transform spectra of the HDS molecule were recorded and analyzed for the first time in the region of the bands ν1 + 2ν2 (3938.6 cm-1), ν1 + ν3 (4522.6 cm-1), 2ν2 + ν3 (4638.8 cm-1), 2ν1 + ν2 (4767.7 cm-1), ν1 + ν2 + ν3 (5525.2 cm-1), 3ν1 (5560.6 cm-1), ν1 + 2ν3 (7047.2 cm-1), and 2ν2 + 2ν3 (7123.9 cm-1). The ro-vibrational energies of the upper vibrational states of these bands together with the ro-vibrational energies of 12 other bands already studied at high resolution were used as inputs in a Global Fit analysis firstly described in [O.N. Ulenikov, G.A. Onopenko, H. Lin, J.-H. Zhang, Z.-Y. Zhou, Q.-S. Zhu, R.N. Tolchenov, J. Mol. Spectrosc. 189 (1998) 29-39]. In this case, the resonance interactions between the states (v1 v2 v3) and (v1 ± 2 v2 ∓ 1 v3 ∓ 1) were taken into account. The resulting set of 143 parameters reproduces all the experimental data (2984 vibration-rotation energies of 20 vibrational states which correspond to about 9700 ro-vibrational transitions with Jmax = 23) with accuracies comparable with the experimental uncertainties.

AB - High resolution Fourier transform spectra of the HDS molecule were recorded and analyzed for the first time in the region of the bands ν1 + 2ν2 (3938.6 cm-1), ν1 + ν3 (4522.6 cm-1), 2ν2 + ν3 (4638.8 cm-1), 2ν1 + ν2 (4767.7 cm-1), ν1 + ν2 + ν3 (5525.2 cm-1), 3ν1 (5560.6 cm-1), ν1 + 2ν3 (7047.2 cm-1), and 2ν2 + 2ν3 (7123.9 cm-1). The ro-vibrational energies of the upper vibrational states of these bands together with the ro-vibrational energies of 12 other bands already studied at high resolution were used as inputs in a Global Fit analysis firstly described in [O.N. Ulenikov, G.A. Onopenko, H. Lin, J.-H. Zhang, Z.-Y. Zhou, Q.-S. Zhu, R.N. Tolchenov, J. Mol. Spectrosc. 189 (1998) 29-39]. In this case, the resonance interactions between the states (v1 v2 v3) and (v1 ± 2 v2 ∓ 1 v3 ∓ 1) were taken into account. The resulting set of 143 parameters reproduces all the experimental data (2984 vibration-rotation energies of 20 vibrational states which correspond to about 9700 ro-vibrational transitions with Jmax = 23) with accuracies comparable with the experimental uncertainties.

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