Abstract
ClCO was produced as a reaction intermediate after irradiation of a flowing mixture of Cl 2 /CO/Ar at 355 nm. A step-scan time-resolved Fourier-transform infrared spectrometer operated in absorption mode was employed to detect ClCO. A transient spectrum at a resolution of 0.13cm -1 partially reveals rotational structure with the Q-branch peaked at 1884.59cm -1 ; the transition is associated with the C-O stretching (ν 1 ) mode of ClCO. Calculations with density-functional theory (B3LYP/aug-cc-pVTZ) predict the geometry, vibrational and rotational parameters of 35 ClCO and 37 ClCO. A simulated absorption spectrum based on these parameters agrees satisfactorily with experimental observation. © 2001 Elsevier Science B.V.