Fig. 3: Quantum chemical calculations support HIO3 and HOI as co-products of hypoiodide IOIO oxidation.
From: The gas-phase formation mechanism of iodic acid as an atmospheric aerosol source
Reaction coordinate for the gas-phase reactions (R1) and (R2) as free energy ΔG(T = 298 K). The energies are calculated using theory at the CCSD(T)/CBS(T,Q)//M062X/aug-cc-pVTZ-PP level of theory. ΔG(TS3) (not rate-limiting) is calculated at the CCSD(T)/aug-cc-pVTZ-PP//M062X/aug-cc-pVTZ-PP level, due to memory limitations. The reaction coordinate supports that atmospheric concentrations of O3 and H2O lead to a quantitative conversion of IOIO into HIO3, HOI and singlet O2.
