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HIGH-LEVEL AB-INITIO STUDY OF THE REACTION OF OCS WITH OH RADICALS
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UNSPECIFIED (1995) HIGH-LEVEL AB-INITIO STUDY OF THE REACTION OF OCS WITH OH RADICALS. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 91 (5). pp. 793-798. ISSN 0956-5000
Full text not available from this repository.Abstract
The title reaction has been studied using the high-level methods of G-2 theory. Various reaction channels on the potential surface have been identified and characterised. Formation of a carbon-bonded OCSOH adduct is found to be highly exothermic, with a modest activation barrier: Delta H(298 K) = -110.2 kJ mol(-1) and Delta H-double dagger (298 K) = 21.1 kJ mol(-1). Rearrangement of this adduct to form a species which can decompose into CO2 and SH is found to be very endothemic. Formation of a sulfur-bonded adduct occurs without barrier, but the reaction is endothermic, with AH(double dagger) (298 K) = 11.3 kJ mol(-1) and Delta Ht(298 K) = 9.7 kJ mol(-1). The implications of these results for tropospheric OCS chemistry are discussed, and a comparison with the reaction of CS2 and OH is presented.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
| Journal or Publication Title: | JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS |
| Publisher: | ROYAL SOC CHEMISTRY |
| ISSN: | 0956-5000 |
| Date: | 7 March 1995 |
| Volume: | 91 |
| Number: | 5 |
| Number of Pages: | 6 |
| Page Range: | pp. 793-798 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/19967 |
Data sourced from Thomson Reuters' Web of Knowledge
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