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Title: First analysis of the rotationally-resolved ν 2 and 2ν 22 bands of sulfur dioxide, 33S 16O 2

Abstract

A Fourier transform spectrum of sulfur dioxide 33S 16O 2 has been recorded in the 18.3 μm spectral region at a resolution of 0.002 cm $-$1 using a Bruker IFS 125HR spectrometer leading to the observation of the ν 2 and 2ν 22 vibrational bands of the 33S 16O 2 molecule. The corresponding upper state ro-vibrational levels were fit using Watson-type Hamiltonians. In this way it was possible to reproduce the upper state ro-vibrational levels to within the experimental uncertainty; i.e., ~ 0.20 × 10 $-$3 cm $-$1. Finally, very accurate rotational and centrifugal distortion constants were derived from the fit together with the following band centers: ν 02) = 515.659089(50) cm $-$1, ν 0 (2ν 2) = 1030.697723(20) cm $-$1.

Authors:
 [1];  [2];  [3]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Univ. Paris-Est Creteil (UPEC), Paris (France); Univ. of Paris Diderot (France); Inst. Pierre Simon Laplace (France)
  3. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1341741
Alternate Identifier(s):
OSTI ID: 1411836
Report Number(s):
PNNL-SA-120751
Journal ID: ISSN 0022-2852; PII: S0022285216302211; TRN: US1701047
Grant/Contract Number:
AC05-76RL01830
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Molecular Spectroscopy
Additional Journal Information:
Journal Volume: 333; Journal Issue: C; Journal ID: ISSN 0022-2852
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; 36 MATERIALS SCIENCE; Sulfur dioxide; Sulfur-33 isotope; High resolution Fourier transform infrared spectroscopy; Ro-vibrational constants

Citation Formats

Blake, T. A., Flaud, J. -M., and Lafferty, W. J. First analysis of the rotationally-resolved ν2 and 2ν2-ν2 bands of sulfur dioxide, 33S16O2. United States: N. p., 2017. Web. doi:10.1016/j.jms.2016.12.011.
Blake, T. A., Flaud, J. -M., & Lafferty, W. J. First analysis of the rotationally-resolved ν2 and 2ν2-ν2 bands of sulfur dioxide, 33S16O2. United States. doi:10.1016/j.jms.2016.12.011.
Blake, T. A., Flaud, J. -M., and Lafferty, W. J. Tue . "First analysis of the rotationally-resolved ν2 and 2ν2-ν2 bands of sulfur dioxide, 33S16O2". United States. doi:10.1016/j.jms.2016.12.011. https://www.osti.gov/servlets/purl/1341741.
@article{osti_1341741,
title = {First analysis of the rotationally-resolved ν2 and 2ν2-ν2 bands of sulfur dioxide, 33S16O2},
author = {Blake, T. A. and Flaud, J. -M. and Lafferty, W. J.},
abstractNote = {A Fourier transform spectrum of sulfur dioxide 33S16O2 has been recorded in the 18.3 μm spectral region at a resolution of 0.002 cm$-$1 using a Bruker IFS 125HR spectrometer leading to the observation of the ν2 and 2ν2-ν2 vibrational bands of the 33S16O2 molecule. The corresponding upper state ro-vibrational levels were fit using Watson-type Hamiltonians. In this way it was possible to reproduce the upper state ro-vibrational levels to within the experimental uncertainty; i.e., ~ 0.20 × 10$-$3 cm$-$1. Finally, very accurate rotational and centrifugal distortion constants were derived from the fit together with the following band centers: ν0 (ν2) = 515.659089(50) cm$-$1, ν0 (2ν2) = 1030.697723(20) cm$-$1.},
doi = {10.1016/j.jms.2016.12.011},
journal = {Journal of Molecular Spectroscopy},
number = C,
volume = 333,
place = {United States},
year = {Tue Jan 03 00:00:00 EST 2017},
month = {Tue Jan 03 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 2works
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  • A Fourier transform spectrum of sulfur dioxide 33S16O2 has been recorded in the 18.3 µm spectral region at a resolution of 0.002 cm-1 using a Bruker IFS 125HR spectrometer leading to the observation of the ν2 and 2ν2- ν2 vibrational bands of the 33S16O2 molecule. The corresponding upper state ro-vibrational levels were fit using Watson-type Hamiltonians. In this way it was possible to reproduce the upper state ro-vibrational levels to within the experimental uncertainty; i.e., ~0.20 x 10-3 cm-1. Very accurate rotational and centrifugal distortion constants were derived from the fit together with the following band centers: ν0 (ν2) =515.659089(50)more » cm-1, ν0 (2ν2) = 1030.697723(20) cm-1.« less
  • Cited by 2
  • The fifth of a series of publications on the high resolution rotation-vibration spectra of sulfur trioxide reports the results of a systematic study of the v3(é) and 2v3(A1'+E') infrared bands of the four symmetric top isotopomers 32S 16O 3, 34S 16O 3, 32S 18O 3, and 34S 18O 3. An internal coupling between the l = 0 and l = +2 levels of the 2v3 (A1'+E') states was observed. This small perturbation results in a level crossing between K-l = 9 and 12, in consequence of which the band origins of the A1', l=0 “ghost” states could be determined tomore » a high degree of accuracy. Ground and upper state rotational as well as vibrational anharmonicity constants are reported. The constants for the center-of-mass substituted species 32S 16O 3 and 34S 16O 3 vary only slightly, as do the constants for the 32S 18O 3, 34S 18O 3 pair. The S-O bond lengths for the vibrational ground states of the species 32S 16O 3, 34S 16O 3, 32S 18O 3 and 34S 18O 3, are, respectively, 141.981992(6), 141.979412(20), 150.605240(73), and 150.602348(73) pm, where the uncertainties, given in parentheses, are two standard deviations and refer to the last digits of the associated quantity.« less
  • The simplest Criegee intermediate CH{sub 2}OO is important in atmospheric chemistry. It has been detected in the reaction of CH{sub 2}I + O{sub 2} with various spectral methods, including infrared spectroscopy; infrared absorption of CH{sub 2}OO was recorded at resolution 1.0 cm{sup −1} in our laboratory. We have improved our system and recorded the infrared spectrum of CH{sub 2}OO at resolution 0.25 cm{sup −1} with rotational structures partially resolved. Observed vibrational wavenumbers and relative intensities are improved from those of the previous report and agree well with those predicted with quantum-mechanical calculations using the MULTIMODE method on an accurate potentialmore » energy surface. Observed rotational structures also agree with the simulated spectra according to theoretical predictions. In addition to derivation of critical vibrational and rotational parameters of the vibrationally excited states to confirm the assignments, the spectrum with improved resolution provides new assignments for bands 2ν{sub 9} at 1234.2 cm{sup −1} and ν{sub 5} at 1213.3 cm{sup −1}; some hot bands and combination bands are also tentatively assigned.« less
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