Computational study of the gas-phase reactions of sulfuric acid with OH(2ΠJ), O(3PJ), Cl(2PJ) and O(1D2) radicals

Abstract

Rate coefficients for reactions of H2SO4 with OH, O(3P) and Cl radicals over 160–298 K were estimated computationally. We propose kOH = 8.5 × 10-14 exp(-50 K/T), kO = 1.1 × 10-12 exp(-5012 K/T) and kCl = 3.1 × 10-9 exp(-3314 K/T) cm3 molecule-1 s−1. One product of the H-atom abstraction reactions, and likely from reaction of H2SO4 with O(1D) too, is the HOSO3 radical which may also be formed via OH + SO3 addition, with k0(N2) = 7.3 × 10-30 (T/298 K)-2.64 cm6 molecule-2 s−1 and k∞ = 4.7 × 10-10 (T/298 K)0.167 cm3 molecule-1 s−1.