Fourier transform infrared spectroscopy of 13C2D4 in the 2000-4800 cm-1 region: Revisit of the ν11 and ν9 bands

被引：2
作者：
A'dawiah, Rabia'tul [1 ]
Tan, T. L. [1 ]
Oh, X. Y. J. [1 ]
机构：
[1] Nanyang Technol Univ, Natl Inst Educ, Nat Sci & Sci Educ, 1 Nanyang Walk, Singapore 637616, Singapore
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2019年 / 355卷
关键词：
(C2D4)-C-13; High-resolution FTIR spectroscopy; Rovibrational constants; Ground state constants; ROVIBRATIONAL CONSTANTS; GROUND-STATE; RESOLUTION; SPECTRUM; ETHYLENE; V(8)=1;
D O I：
10.1016/j.jms.2018.11.015
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
A low resolution (0.5 cm(-1)) Fourier transform infrared (FTIR) spectrum of (C2D4)-C-13 in the 2000-4800 cm(-1) region was recorded to re-analyze the two fundamental bands (nu(5) and nu(11)) and to identify the combination bands in this region. The combination bands nu(2) +nu(12), nu(6) +nu(11), nu(6) +nu(9), nu(1 )+ nu(12), nu(5) + nu(12), nu(2) + nu(11), nu(2) + nu(9), nu(5) + nu(11) and nu(5) + nu(9) were identified and their band centers (with an uncertainty off 0.1 cm(-1)) and band types were determined. In addition, the high-resolution FTIR spectrum of the fundamental nu(11 )band (2120-2250 cm(-1)) was recorded at an unapodized resolution of 0.0019 cm(-1) and its infrared (IR) lines were analyzed. Rovibrational constants up to five quartic terms and band center of 2193.75943(22) cm(-1) were derived with improved precision for the nu(11) = 1 state, with an rms deviation of 0.0019 cm(-1). Three rotational constants and the band center of the nu(2) = nu(7) = 1 state together with the b-Coriolis resonance parameter were derived with improved precision from the study of the Coriolis interactions between the two states (nu(11) = 1 and nu(2) = nu(7) = 1). Also in this work, the FTIR spectrum of the nu(5) band of (C2D4)-C-13 was measured between 2230 and 2450 cm(-1) at an unapodized resolution of 0.0019 cm(-1). For the first time, 2069 perturbed and unperturbed IR transitions of the nu(9) band, centered at 2324.358484(46) cm(-1), were fitted to obtain the a-Coriolis resonance parameter from its interaction with the nu(4) =nu(10) = nu(12) = 1 state. The IR lines of the nu(4) + nu(10) + nu(12) band were too weak for detection. Two rotational constants (A and B), the band center of the nu(4) + nu(50) + nu(12) band and the a-type Coriolis resonance parameter were derived for the first time in this work. All the rotational constants A, B and C for the nu(11), nu(9) and nu(2) + nu(7 )bands are in close agreement with theoretically calculated values using the cc-pVQZ basis set at MP2 and B3LYP levels of theory. Ground state rovibrational constants of (C2D4)-C-13 up to three sextic terms were also derived from a fit of 3153 ground state combination differences (GSCDs) with an rms deviation of 0.00037 cm(-1) from the IR transitions of the present analyses. (C) 2018 Elsevier Inc. All rights reserved.
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页码：79 / 86
页数：8
相关论文
共 23 条
  • [1] [Anonymous], BULLETIN
  • [2] [Anonymous], VIB SPECTRA STRU A A
  • [3] INFRARED CRYSTAL SPECTRA OF C2H4, C2D4, AND AS-C2H2D2 AND GENERAL HARMONIC FORCE FIELD OF ETHYLENE
    DUNCAN, JL
    MCKEAN, DC
    MALLINSON, PD
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1973, 45 (02) : 221 - 246
  • [4] DUNCAN JL, 1981, J MOL STRUC-THEOCHEM, V1, P65, DOI 10.1016/0166-1280(81)85114-7
  • [5] Frisch M. J., 2009, GAUSSIAN09, DOI DOI 10.12691/WJOC-5-1-2
  • [6] High-resolution FTIR spectroscopic analysis of the ν11 and ν2 + ν7 bands of 13C2D4
    Gabona, M. G.
    Tan, T. L.
    [J]. CHEMICAL PHYSICS LETTERS, 2016, 653 : 85 - 89
  • [7] The HITRAN2016 molecular spectroscopic database
    Gordon, I. E.
    Rothman, L. S.
    Hill, C.
    Kochanov, R. V.
    Tan, Y.
    Bernath, P. F.
    Birk, M.
    Boudon, V.
    Campargue, A.
    Chance, K. V.
    Drouin, B. J.
    Flaud, J. -M.
    Gamache, R. R.
    Hodges, J. T.
    Jacquemart, D.
    Perevalov, V. I.
    Perrin, A.
    Shine, K. P.
    Smith, M. -A. H.
    Tennyson, J.
    Toon, G. C.
    Tran, H.
    Tyuterev, V. G.
    Barbe, A.
    Csaszar, A. G.
    Devi, V. M.
    Furtenbacher, T.
    Harrison, J. J.
    Hartmann, J. -M.
    Jolly, A.
    Johnson, T. J.
    Karman, T.
    Kleiner, I.
    Kyuberis, A. A.
    Loos, J.
    Lyulin, O. M.
    Massie, S. T.
    Mikhailenko, S. N.
    Moazzen-Ahmadi, N.
    Mueller, H. S. P.
    Naumenko, O. V.
    Nikitin, A. V.
    Polyansky, O. L.
    Rey, M.
    Rotger, M.
    Sharpe, S. W.
    Sung, K.
    Starikova, E.
    Tashkun, S. A.
    Vander Auwera, J.
    [J]. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2017, 203 : 3 - 69
  • [8] Nuclear spin selective alignment of ethylene and analogues
    Grohmann, Thomas
    Leibscher, Monika
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (20)
  • [9] Herzberg G., 1945, INFRARED RAMAN SPECT
  • [10] The high-resolution infrared spectrum of ethylene in the 1800-2350 cm-1 spectral region
    Lafferty, W. J.
    Flaud, J. -M.
    Tchana, F. Kwabia
    [J]. MOLECULAR PHYSICS, 2011, 109 (21) : 2501 - 2510
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