The effect of (H2O)n (n=1–2) or H2S on the hydrogen abstraction reaction of H2S by OH radicals in the atmosphere

摘要: Abstract The hydrogen abstraction reaction mechanisms of H2S with OH radicals without and catalyst X (X = H2O, (H2O)2, or H2S) have been investigated at the CCSD(T)/6-311++G(3df,3pd)//BH&HLYP/6-311++G(3df,3pd) levels theory, coupled kinetics calculations by using conventional transition state theory. For catalyst, temperature dependence rate coefficients is given as k H 2 S + = 1.35 × 10 - 19 T 2.5 exp ( 1014 / ) over range 228–591 K, constant 6.24 × 10−12 cm3 molecule−1 s−1 298 K, which are consistent experimental values. X-assisted reactions, constants increasing gradually from 3.56 × 10−16 228 K to 1.57 × 10−13 cm3 molecule−1 s−1 591 K in presence one water, while only 3.36 × 10−17 1.16 × 10−20 cm3 molecule−1 s−1 for water dimer molecule assisted indicates that will not play an important role oxidation under atmospheric conditions.