Theoretical investigation for the reaction of N2O with CO catalyzed by MO+ (MÂ =Â Ru, Os)

►The reactions are typical 'two-state reactivity' (TSR) reaction. ►The reactions are O-atom abstraction mechanism for catalysts RuO+ and OsO+. ►The computed SOC matrix elements are strong in these regions for the MECP. ►Intersystem crossing takes place with a large probability.