Study of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data: Set of strongly interacting Bands ν10(B1), ν7(B2), ν4(A2), ν8(B2), ν3(A1) and ν6(B1) of CH2=CD2. (September 2016)

• Record Type: Journal Article
• Authors: Ulenikov, O.N.; Gromova, O.V.; Bekhtereva, E.S.; Berezkin, K.B.; Kashirina, N.V.; Tan, T.L.; Sydow, C.; Maul, C.; Bauerecker, S.
• Is Part Of: Journal of quantitative spectroscopy & radiative transfer. Volume 180(2016)
• Page Start: 14
• Page End: 28
• Publication Date: 2016-09
• Subjects: CH2=CD2 -- High-resolution spectra -- Spectroscopic parameters; Spectrum analysis -- Periodicals; Radiation -- Periodicals; Analyse spectrale -- Périodiques; Rayonnement -- Périodiques; Radiation; Spectrum analysis; Periodicals; 543.0858
• DOI: 10.1016/j.jqsrt.2016.04.001
• Languages: English
• ISSNs: 0022-4073

Abstract

Abstract: The highly accurate (experimental accuracy in line positions ~ ( 1 − 3 ) × 10 − 4 cm − 1 ) FTIR ro-vibrational spectra of CH2 =CD2 in the region of 600–1300 cm −1, where the fundamental bands ν 10, ν 7, ν 4, ν 8, ν 3, and ν 6 are located, were recorded and analyzed with the Hamiltonian model which takes into account resonance interactions between all six studied bands. About 12 200 ro-vibrational transitions belonging to these bands (that is considerably more than it was made in the preceding studies for the bands ν 10, ν 7, ν 8, ν 3 and ν 6 ; transitions belonging to the ν 4 band were assigned for the first time) were assigned in the experimental spectra with the maximum values of quantum numbers J max . / K a max . equal to 31/20, 46/18, 33/11, 50/26, 44/20 and 42/21 for the bands ν 10, ν 7, ν 4, ν 8, ν 3, and ν 6, respectively. On that basis, a set of 133 vibrational, rotational, centrifugal distortion and resonance interaction parameters was obtained from the weighted fit. They reproduce values of 3920 initial "experimental" ro-vibrational energy levels (positions of about 12 200 experimentally recorded and assigned transitions) with the rms error d rms = 2.3 × 10 − 4 cm − 1 . Abstract : Highlights: Ro-vibrational spectra of CH2 =CD2 . Resonance interactions in the CH2 =CD2 molecule. Determination of spectroscopic parameters.