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1. Full Text The catalytic effect of water, water dimers and water trimers on H2S + 3O2 formation by the HO2 + HS reaction under tropospheric conditionsElectronic supplementary information (ESI) available: Geometrical parameters for the reaction of HO2 + HS without and with catalyst X (X = H2O, (H2O)3 and (H2O)3) optimized at the CCSD(T)/6-311++G(3df,2pd)//B3LYP/6-311+G(2df,2p) level of theory respectively described in Fig. S1, S3, S4 and S6; Fig. S2 shows the schematic energy diagram of the naked HO2 + HS reaction energies; zero point energy (ZPE/(kcal mol−1)), relative energies (ΔE and Δ(E + ZPE)/(kcal mol−1)), enthalpies (ΔH(298)/(kcal mol−1)), and free energies (ΔG(298)/(kcal mol−1)) for the HO2 + HS reaction without and with catalyst X ((X = H2O, (H2O)3) are listed in Tables S1, S4, S7 and S12, respectively; zero point energy (ZPE/(kcal mol−1)), entropies (S/(kcal mol−1 K−1)), relative energies (ΔE and Δ(E + ZPE)/(kcal mol−1)), enthalpies (ΔH(298)/(kcal mol−1)), and free energies (ΔG(298)/(kcal mol−1)) of the binary complexes (H2O HO2, HO2 H2O, HS H2O, HS H2O, and H2O H2O), trinary complexes (HO2 (H2O)2, HO2 (H2O)2a, HO2 (H2O)2b, HS (H2O)2, HS (H2O)2a and (H2O)2) are listed in Tables S3 and S6, respectively; Fig. S5 displays the schematic energy diagrams of the water dimer-assisted channel of H2S + 3O2 formation occurring through HO2 (H2O)2b + HS; rate constants (cm3 molecules−1 s−1) for the main reaction of the HO2 + HS reaction without and with catalyst X (X = H2O, (H2O)3 and (H2O)3) within the temperature range of 240.0-425.0 K displayed in Tables S2, S5, S9, S10, and S14. See DOI: 10.1039/c6cp00654j
ISSN 1463-9076, 6/2016, Volume 18, Issue 26, pp. 17414 - 17427
In this article, the reaction mechanisms of H 2 S + 3 O 2 formation by the HO 2 + HS reaction without and with catalyst X (X = H 2 O, (H 2 O) 2 and (H 2 O) 3 )... 
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