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Title: Infrared spectrum of the simplest Criegee intermediate CH{sub 2}OO at resolution 0.25 cm{sup −1} and new assignments of bands 2ν{sub 9} and ν{sub 5}

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 potential 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1] ;  [5]
  1. Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001, Ta-Hsueh Road, Hsinchu 30010, Taiwan (China)
  2. School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China)
  3. (United States)
  4. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
  5. (China)
Publication Date:
OSTI Identifier:
22415933
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 21; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; ABSORPTION SPECTROSCOPY; ALLOCATIONS; ATMOSPHERIC CHEMISTRY; CHEMICAL REACTIONS; EXCITED STATES; INFRARED SPECTRA; POTENTIAL ENERGY; QUANTUM MECHANICS; RESOLUTION; SURFACES