Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information

► We have investigated the mechanism and its kinetic information of title reaction in the phase. ► The crossing points (CPs) are located, and the minimum energy reaction path was found. ► Because of the large SOC involved, the ISC occur effectively. ► The energetic span (δE) model coined by Kozuch was applied in this cycle, and the TDTS and TDI were confirmed.