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

Li Kang Chu, Hui Ling Han, Yuan-Pern Lee*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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 Cl2 CS and N2 or C O2 with a KrF excimer laser at 248 nm. A transient band in the region of 1160-1220 cm-1, which diminished on prolonged reaction, is assigned to the C-S stretching (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-1. Reaction kinetics involving ClCS, CS, and C S2 are discussed.

Original languageEnglish
Article number174310
JournalJournal of Chemical Physics
Volume126
Issue number17
DOIs
StatePublished - 14 May 2007

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