Ab initio kinetics of the HOSO ₂ + ³ O ₂ → SO ₃ + HO ₂ reaction

at 0 K, which is in good agreement with recent studies. On the newly-constructed PES, the temperature- and pressure-dependent behaviors of the title reaction were characterized in a wide range of conditions (T = 200-1000 K & P = 10-760 Torr) using the integrated deterministic and stochastic master equation/Rice-Ramsperger-Kassel-Marcus (ME/RRKM) rate model in which corrections for hindered internal rotation (HIR) and tunneling treatments were included. The calculated numbers were found to be in excellent agreement with literature data. The sensitivity analyses on the derived rate coefficients with respect to the ab initio input parameters (i.e., barrier height and energy transfer) were also performed to further understand the kinetic behaviors of the title reaction. The detailed kinetic mechanism, consisting of thermodynamic and kinetic data (in NASA polynomial and modified Arrhenius formats, respectively), was also provided at different T & P for further use in the modeling/simulation of any related systems.