High resolution infrared synchrotron study of CH2D81Br: ground state constants and analysis of the ν5, ν6 and ν9 fundamentals

Publication: Research - peer-reviewConference article – Annual report year: 2012

  • Author: Baldacci, A., Italy

    Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca'Foscari Venezia, Italy

  • Author: Stoppa, P., Italy

    Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca'Foscari Venezia, Italy

  • Author: Visinoni, R., Italy

    Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca'Foscari Venezia, Italy

  • Author: Larsen, René Wugt

    X-ray Crystallography, Department of Chemistry, Technical University of Denmark, Kemitorvet, 2800, Kgs. Lyngby, Denmark

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The high resolution infrared absorption spectrum of CH2D81Br has been recorded by Fourier transform spectroscopy in the range 550–1075 cm1, with an unapodized resolution of 0.0025 cm-1, employing a synchrotron radiation source. This spectral region is characterized by the ν6 (593.872 cm-1), ν5 (768.710 cm-1) and ν9 (930.295 cm-1) fundamental bands. The ground state constants up to sextic centrifugal distortion terms have been obtained for the first time by ground-state combination differences from the three bands and subsequently employed for the evaluation of the excited state parameters. Watson’s A-reduced Hamiltonian in the Ir representation has been used in the calculations. The ν6=1 level is essentially free from perturbation whereas the ν5=1 and ν9=1 states are mutually interacting through α-type Coriolis coupling. Accurate
spectroscopic parameters of the three excited vibrational states and a high-order coupling constant which takes into account the interaction between ν5 and ν9 have been determined.

Original languageEnglish
JournalMolecular Physics
Publication date2012
Volume110
Journal number17 (special issue)
Pages2063-2069
ISSN0026-8976
DOIs
StatePublished

Conference

Conference22nd Colloquium on high-resolution molecular spectroscopy HRMS
CountryFrance
CityDijon
Period29/08/1102/09/11
CitationsWeb of Science® Times Cited: 0

Keywords

  • CH2DBr, FTIR spectroscopy, Rovibrational analysis, Molecular parameters, Coriolis interaction
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