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Multi-level vibrational SCF calculations and FTIR measurements on furazan

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Abstract

The structure and infrared spectrum of furazan (1,2,5-oxadiazole) were studied by vibrational SCF (VSCF) and configuration interaction (VCI) calculations based on a high quality potential derived from electronic structure calculations up to the CCSD(T)/aug-cc-pCVQZ level. In addition gas-phase FTIR measurements were performed, which allowed for several corrections in the spectrum of the first vibrational overtones. Excellent agreement was found between the computed and the experimental results.

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Authors and Affiliations

  1. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569, Stuttgart, Germany

    Klaus Pflüger & Guntram Rauhut

  2. Institut für Physikalische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569, Stuttgart, Germany

    Monika Paulus & Stefan Jagiella

  3. Institut für Organische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569, Stuttgart, Germany

    Tobias Burkert

Authors
  1. Klaus Pflüger
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  2. Monika Paulus
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  3. Stefan Jagiella
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  4. Tobias Burkert
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  5. Guntram Rauhut
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Corresponding author

Correspondence to Guntram Rauhut.

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Dedicated to Professor Hermann Stoll on occasion of his 60th birthday.

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Pflüger, K., Paulus, M., Jagiella, S. et al. Multi-level vibrational SCF calculations and FTIR measurements on furazan. Theor Chem Acc 114, 327–332 (2005). https://doi.org/10.1007/s00214-005-0678-4

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  • DOI: https://doi.org/10.1007/s00214-005-0678-4

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