Theoretical investigations of spin-orbit coupling and kinetics in reaction NO2 with CO catalyzed by gas phase bare Ir+

► Theoretical study for the spin-forbidden reaction of NO2 and CO catalyzed by Ir+. ► Reactions are typical “two-state reactivity” (TSR) reactions, two crossing points (CP1 and CP2) are involved. ► Because of the large SOC involved, the ISC occur effectively. ► The energetic span (δE) model was applied in this cycle to obtain some kinetic information.