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13C16O2: Global Treatment of Vibrational–Rotational Spectra and First Observation of the 2ν1 + 5ν3 and ν1 + 2ν2 + 5ν3 Absorption Bands

✍ Scribed by S.A. Tashkun; V.I. Perevalov; J.-L. Teffo; M. Lecoutre; T.R. Huet; A. Campargue; D. Bailly; M.P. Esplin

Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
329 KB
Volume
200
Category
Article
ISSN
0022-2852

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✦ Synopsis

The effective operator approach is applied to the calculation of both line positions and line intensities of the 13 C 16 O 2 molecule. About 11 000 observed line positions of 13 C 16 O 2 selected from the literature have been used to derive 84 parameters of a reduced effective Hamiltonian globally describing all known vibrational-rotational energy levels in the ground electronic state. The standard deviation of the fit is 0.0015 cm Ϫ1 . The eigenfunctions of this effective Hamiltonian have then been used in fittings of parameters of an effective dipole-moment operator to more than 600 observed line intensities of the cold and hot bands covering the 2 and 3 2 regions. The standard deviations of the fits are 3.2 and 12.0% for these regions, respectively. The quality of the fittings and the extrapolation properties of the fitted parameters are discussed. A comparison of calculated line parameters with those provided by the HITRAN database is given. Finally, the first observations of the 2 1 ϩ 5 3 and 1 ϩ 2 2 ϩ 5 3 absorption bands by means of photoacoustic spectroscopy (PAS) is presented. The deviations of predicted line positions from observed ones is found to be less than 0.1 cm Ϫ1 , and most of them lie within the experimental accuracy (0.007 cm Ϫ1 ) once the observed line positions are included in the global fit.

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