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.