Infrared absorption of gaseous ClCS detected with time-resolved Fourier-transform spectroscopy
- Department of Applied Chemistry, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan (China)
A transient infrared absorption spectrum of gaseous ClCS was detected with a step-scan Fourier-transform spectrometer coupled with a multipass absorption cell. ClCS was produced upon irradiating a flowing mixture of Cl{sub 2}CS and N{sub 2} or CO{sub 2} with a KrF excimer laser at 248 nm. A transient band in the region of 1160-1220 cm{sup -1}, which diminished on prolonged reaction, is assigned to the C-S stretching ({nu}{sub 1}) mode of ClCS. Calculations with density-functional theory (B3P86 and B3LYP/aug-cc-pVTZ) predict the geometry, vibrational wave numbers, and rotational parameters of ClCS. The rotational contour of the spectrum of ClCS simulated based on predicted rotational parameters agrees satisfactorily with experimental observation; from spectral simulation, the band origin is determined to be at 1194.4 cm{sup -1}. Reaction kinetics involving ClCS, CS, and CS{sub 2} are discussed.
- OSTI ID:
- 20991260
- Journal Information:
- Journal of Chemical Physics, Vol. 126, Issue 17; Other Information: DOI: 10.1063/1.2730501; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ABSORPTION
ABSORPTION SPECTRA
CARBON DIOXIDE
CARBON SULFIDES
DENSITY FUNCTIONAL METHOD
DISSOCIATION
FOURIER TRANSFORM SPECTROMETERS
FOURIER TRANSFORMATION
INFRARED SPECTRA
MOLECULAR STRUCTURE
PHOTOLYSIS
REACTION KINETICS
ROTATIONAL STATES
SPECTROSCOPY
TIME RESOLUTION
VIBRATIONAL STATES