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Title:Fourier-transform Microwave And Millimeterwave Spectroscopy Of Ch2ibr In Its Ground Vibrational State
Author(s):Bailleux, Stephane
Contributor(s):Duflot, Denis; Bailey, William C.; Okabayashi, Toshiaki; Ozeki, Hiroyuki; Sakai, Shohei; Taniguchi, Kotomi
Subject(s):Structure determination
Abstract:Halo-substituted methanes constitute a class of molecules that are important in various fields, from spectroscopy to quantum-chemical calculations. They are also gaining interest due to their potential adverse impact on the atmospheric chemistry.\footnote{S.B. acknowledges support from the Laboratoire d'Excellence CaPPA (\textbf{C}hemical \textbf{a}nd \textbf{P}hysical \textbf{P}roperties of the \textbf{A}tmosphere) through contract ANR-10-LABX-005 of the Programme d'Investissement d'Avenir.} In the series of the CH$_2$I$X$ iodomethanes where $X$ = \{F, Cl, Br\}, only the rotational spectra of CH$_2$IF~\footnote{C. Puzzarini, G. Cazzoli, J. C. L\'{o}pez, J. L. Alonso, A. Baldacci, A. Baldan, S. Stopkowicz, L. Cheng and J. Gauss, J. Chem. Phy. 62, 174312 (2011).} and CH$_2$ICl~\footnote{S. Bailleux, H. Ozeki, S. Sakai, T. Okabayashi, P. Kania and D. Duflot, J. Mol. Spectrosc. 270, 51 (2011).} have been published. We present our investigations on the high-resolution rotational spectroscopy of the two bromine isotopologues of bromoiodomethane, CH$_2$I$^{79}$Br and CH$_2$I$^{81}$Br. Due to the lack of spectroscopic information available for this compound, high-level quantum-chemical calculations were essential to guide the microwave and millimeterwave spectral assignments of both $\mu_a$- and $\mu_b$-type transitions. They provided rotational and centrifugal distortion constants (quartic and sextic), as well as the quadrupole-coupling tensor of the iodine (I$_{I} = 5/2$) and bromine (I$_{Br} = 3/2$) nuclei. More than 1900 lines have been analyzed, leading to an accurate determination of molecular constants for both isotopologues. The experimental structure ($r_0$) of the title species has been derived from the two sets of rotational constants.
Issue Date:2014-06-17
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Bailleux, S.; Duflot, D.; Bailey, W.C.; Okabayashi, T.; Ozeki, H.; Sakai, S.; Taniguchi, K. FOURIER-TRANSFORM MICROWAVE AND MILLIMETERWAVE SPECTROSCOPY OF CH2IBr IN ITS GROUND VIBRATIONAL STATE. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.TE02
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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