The Atmospheric Oxidation of the HS Radical: Reaction with NO2

The atmospheric reaction between HS and NO2 was theoretically investigated at 298 K and 1 atm of pressure. Our results show that the first reaction step will lead to the formation of HSNO2 or HSONO, spontaneously and exothermically. HSONO easily decomposes into HSO + NO. On the other hand, HSNO2 can hardly dissociate in the reactants, and its isomerization to other adducts is much hindered. Production of HNO + SO and SNO + OH was found to be unfavorable. Thus, the main products would be HSO + NO and HSNO2, and new investigations focusing on the atmospheric fate of HSNO2 are suggested. A general discussion of the fate of HS under atmospheric conditions is presented. Recent investigations indicate that NO2, O2 and N2O should be the most important oxidants of HS, while the O3 influence will not be significant.