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Torsion-rotation global analysis and database for the CH3OH isotopomer of methanol
Authors:J. Fisher  Li-Hong Xu  S.B. Zhao  R.M. Lees
Affiliation:a Centre for Laser, Atomic, and Molecular Sciences (CLAMS), Department of Physical Sciences, University of New Brunswick, Saint John, NB, Canada E2L 4L5
b Department of Physics, University of New Brunswick, Fredericton, NB, Canada E3B 5A3
c Dipartimento di Fisica dell’Università di Pisa, Via Filippo Buonarroti 2, I-56127 Pisa, Italy
Abstract:Fourier-transform far-infrared spectra of CH318OH in the 15-470 cm−1 region have been analyzed by means of the Ritz assignment program. The far-infrared data have been combined with the literature microwave and millimeter-wave measurements in a full global fitting of the first three torsional states (νt = 0, 1, and 2) of the CH318OH ground vibrational state. The fitted dataset includes 550 microwave and millimeter-wave lines and more than 17 000 Fourier-transform transitions covering the quantum number ranges J ? 30, K ? 15, and νt ? 2. With incorporation of 79 adjustable parameters, the global fit achieved convergence with an overall weighted standard deviation of 1.072, essentially to within the assigned measurement uncertainties of ±50 kHz for almost all of the microwave and millimeter-wave lines and ±6 MHz (0.0002 cm−1) to ±15 MHz (0.0005 cm−1) for the Fourier-transform far-infrared measurements. Based on the global fit results, a database has been compiled containing transition frequencies, quantum numbers, lower state energies and transition strengths. This database will provide support for present and future astronomical studies, such as the on-going Orion surveys in preparation for the launch of the Herschel Space Observatory, in identifying isotopic methanol contributions to interstellar spectra.
Keywords:Methanol   CH318OH   Torsion   Millimeter-wave spectra   Fourier-transform far-infrared spectrum   Global fitting   Interstellar molecules
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