Theoretical investigation on the reaction of N2O and CO catalyzed by PtO+

The two-state reaction mechanism of PtO+ with N2O and CO on the quartet and doublet potential energy surfaces has been investigated at the B3LYP level. The computation results reveal that the reaction is an O-atom abstraction mechanism. Crossing points (CPs) between the potential energy surfaces (PESs) are located, and possible spin inversion processes are discussed by means of spin–orbit coupling (SOC) calculations. The probability of hopping in the vicinity of the crossing has been calculated by the Landau–Zener-type model. The probability value shows the intersystem crossing occurs efficiently, which makes the reaction access to a lower energy pathway and accelerate the reaction rate.