Theoretical views on the cycle reaction of N2O (1Σ+) + NH3 (1A1) + O21Σg+ catalyzed by Fe+ and utilizing the energy span model to study its kinetic information

► The reactions are typical “two-state reactivity” (TSR) reaction. ► Reactions have different mechanisms on their different PES. ► The computed SOC are strong in these regions for the MECP. ► Intersystem crossing takes place with a large probability. ► Here are no rate-determining steps, but there are rate determining states.