Prediction of Mechanism and Thermochemical Properties of O₃ + H₂S Atmospheric Reaction

Table 5

Relative energies Δ𝐸^∘, enthalpies Δ𝐻^∘, free energies Δ𝐺^∘ and entropies 𝑇Δ𝑆^∘ (kJ mol⁻¹) for reaction of ozone and hydrogen sulfide with ZPE correction at B3LYP level of computation.

Reaction	Δ𝐸^∘	Δ𝐻^∘	𝑇Δ𝑆^∘	Δ𝐺^∘
H2S + O3→ HSOH + ^1O2	−117.09	−117.09	−1.25	115.85
H2S + O3→ HSOH + ^3O2	−235.23	−235.23	1.47	−236.70
H2S + O3→ HSO + HOO	−135.15	−135.16	7.98	−143.13
H2S + O3→ SO2 + H2O	−655.63	−655.63 (−660.72)	−1.93 (2.29)	−653.70 (−718.4)