Theoretical views on the cycle reaction of N2O (1Σ+) + NH3 (1A1) + O2 catalyzed by Fe+ and utilizing the energy span model to study its kinetic information

The gas-phase Fe+-mediated cycle reaction N2O (1Σ+) + NH3 (1A1) + O2 1 Σ g + → N2 1 Σ g + + H2O (1A1) + cis-HNO2 (1A′) on both sextet and quartet potential energy surfaces (PESs) has been theoretically investigated using density functional theory. Spin inversion between sextet and quartet potential energy surfaces was discussed by using spin–orbit coupling (SOC) calculations. The crossing points and the corresponding minimum energy crossing points have been explored. The probability of hopping in the vicinity of the crossing has been calculated by the Landau–Zener-type model. The energetic span (δE) model has been applied in this cycle to obtain some kinetic information. TOF (E-representation) was calculated at different temperatures. TDTS (TOF-determining transition state) and TDI (TOF-determining intermediate) were confirmed. Finally, the minimum energy reaction path was found.