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Title: FTIR studies of O(3P) atom reactions with CSe2, SCSe, and OCSe
Authors: Li, S.
Chwee, T.S.
Fan, W.Y. 
Issue Date: 29-Dec-2005
Citation: Li, S., Chwee, T.S., Fan, W.Y. (2005-12-29). FTIR studies of O(3P) atom reactions with CSe2, SCSe, and OCSe. Journal of Physical Chemistry A 109 (51) : 11815-11822. ScholarBank@NUS Repository.
Abstract: The overall rate coefficients of the reactions of CSe2, SCSe, and OCSe with O(3P) atom have been determined to be kCSe2 = (1.4 ± 0.2) × 10-10 cm3 molecule-1 s-1, kSCSe = (2.8 ± 0.3) × 10-11 cm3 molecule-1 s-1, and kOCSe = (2-4 ± 0.3) × 10-11 cm3 molecule -1 s-1 at 301-303 K using Fourier transform infrared (FTIR) absorption spectroscopy. The measurements have been accomplished by calibrating against the literature value of the rate coefficient for O( 3P) with CS2 (4 × 10-12 cm3 molecule-1s-1). A product channel giving OCSe in 32.0 ± 4.2% yield has been found for the O + CSe2 reaction. Although CO was also detected, its generation could be attributed to subsequent reactions of OCSe with O atoms. The corresponding reaction for O + SCSe gives OCS and OCSe as observable products, with their yields given as 32.2 ± 4.5 and 30.2 ± 3.3%, respectively. Computational studies using UB3LYP/aug-cc-PVTZ methods have been used particularly to determine the reaction pathways for the channels in which OCS or OCSe is produced. © 2005 American Chemical Society.
Source Title: Journal of Physical Chemistry A
ISSN: 10895639
DOI: 10.1021/jp055113p
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