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Title: Infrared absorption of gaseous ClCS detected with time-resolved Fourier-transform spectroscopy

Abstract

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.

Authors:
; ;  [1];  [2];  [2];  [2];  [2]
  1. Department of Applied Chemistry, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan (China)
  2. (China)
Publication Date:
OSTI Identifier:
20991260
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 126; Journal Issue: 17; Other Information: DOI: 10.1063/1.2730501; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 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

Citation Formats

Chu, Li-Kang, Han, Hui-Ling, Lee, Yuan-Pern, Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, Department of Applied Chemistry, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, and Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Infrared absorption of gaseous ClCS detected with time-resolved Fourier-transform spectroscopy. United States: N. p., 2007. Web. doi:10.1063/1.2730501.
Chu, Li-Kang, Han, Hui-Ling, Lee, Yuan-Pern, Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, Department of Applied Chemistry, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, & Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Infrared absorption of gaseous ClCS detected with time-resolved Fourier-transform spectroscopy. United States. doi:10.1063/1.2730501.
Chu, Li-Kang, Han, Hui-Ling, Lee, Yuan-Pern, Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, Department of Applied Chemistry, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan, and Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Mon . "Infrared absorption of gaseous ClCS detected with time-resolved Fourier-transform spectroscopy". United States. doi:10.1063/1.2730501.
@article{osti_20991260,
title = {Infrared absorption of gaseous ClCS detected with time-resolved Fourier-transform spectroscopy},
author = {Chu, Li-Kang and Han, Hui-Ling and Lee, Yuan-Pern and Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan and Department of Applied Chemistry, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan and Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan and Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan},
abstractNote = {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.},
doi = {10.1063/1.2730501},
journal = {Journal of Chemical Physics},
number = 17,
volume = 126,
place = {United States},
year = {Mon May 07 00:00:00 EDT 2007},
month = {Mon May 07 00:00:00 EDT 2007}
}