A DFT study of two-state reactivity on the reaction of N2O with Sc+ in the gas phase

The mechanism of spin-forbidden reaction of N2O (X1∑) with Sc+ has been systematically explored via density functional calculations in order to investigate the mechanisms of this reaction. Our calculated results strongly indicate that the pathway for N2O and Sc+ including several reaction pathways and numerous isomers, leads to oxidation, ScO+ (1∑+/3∑+) + N2 (X1 ∑ g + ) or nitration, ScN+ (2∑/4∑) + NO (X2∏). Moreover, the attack of Sc+ cation on oxygen atom in N2O compound involves intersystem crossing (ISC) between singlet and triplet state potential energy surfaces (PESs). The crossing points (CPs) have been located by the intrinsic reaction coordinate (IRC) approach used by Yoshizawa et al., and corresponding minimum energy crossing points (MECPs) obtained by the mathematical algorithm proposed by Harvey et al. has also been used. Additionally, possible spin inversion processes are discussed using spin–orbit coupling (SOC) calculations.