Study of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data: Set of strongly interacting Bands v(10)(B-1), v(7)(B-2), v(4)(A(2)), v(8)(B-2), v(3)(A(1)) and v(6)(B-1) of CH2=CD2

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TitreStudy of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data: Set of strongly interacting Bands v(10)(B-1), v(7)(B-2), v(4)(A(2)), v(8)(B-2), v(3)(A(1)) and v(6)(B-1) of CH2=CD2
Type de publicationJournal Article
Year of Publication2016
AuteursUlenikov O.N, Gromova O.V, Bekhtereva E.S, Berezkin K.B, Kashirina N.V, Tan T.L, Sydow C., Maul C., Bauerecker S.
JournalJOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
Volume180
Pagination14-28
Date PublishedSEP
Type of ArticleArticle
ISSN0022-4073
Mots-clésCH2=CD2, High-resolution spectra, Spectroscopic parameters
Résumé

The highly accurate (experimental accuracy in line positions similar to(1-3) x 10(-4) cm(-1)) FTIR ro-vibrational spectra of CH2=CD2 in the region of 600-1300 cm(-1), where the fundamental bands v(10), v(7), v(4), v(8), v(3), and v(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 v(10), v(7), v(8), v(3) and v(6); transitions belonging to the v(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 v(10), v(7), v(4), v(8), v(3), and v(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 x 10(-4) cm(-1). (C) 2016 Elsevier Ltd. All rights reserved.

DOI10.1016/j.jqsrt.2016.04.001