Fourier-transform Microwave And Millimeterwave Spectroscopy Of Ch2ibr In Its Ground Vibrational State

Bailleux, Stephane

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https://hdl.handle.net/2142/50978 Copy

Description

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

Issue Date

2014-06-17

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50978

DOI

https://doi.org/10.15278/isms.2014.TE02

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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