HIGH-LEVEL AB-INITIO STUDY OF THE REACTION OF OCS WITH OH RADICALS
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 0956-5000Full text not available from this repository.
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|
|Date:||7 March 1995|
|Number of Pages:||6|
|Page Range:||pp. 793-798|
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