Reaction between Hydrogen Peroxide and Ozone: Possibility of the Formation of H2O5

Abstract

Gas-phase reaction of ozone and hydrogen peroxide to form water and singlet oxygen, a reactive oxygen species, has been investigated employing density functional theory and ab initio coupled cluster, CCSD(T) methods. The calculated H₂O₂ loss (4.01 × 10^–7 s^–1 at 296 K) has excellent agreement with the experimental observations considering the ozone concentration in the stratosphere and upper troposphere of the order of 10¹³ molecules cm^–3. Notably, a new pathway leading to the formation of H₂O₅ has been observed, which has not been reported in the existing literature until now.