Theoretical investigation for the reaction of NO2(2A1) with CO(1∑+) catalyzed by Ti+(X4F)

A systematic theoretical study of the reaction NO2(2A1) + CO(1∑+)→NO(2∏) + CO2(1∑g+) catalyzed by Ti+ has been investigated by means of UB3LYP/6-311+G(2d) level. Our calculated results sharply reveal that both NO2(2A1) + Ti+(X4F)→NO(2∏) + TiO+(X2Δ) and TiO+(X2Δ) + CO(1∑+)→Ti+(X4F) + CO2(1∑g+) are spin-forbidden reactions. The minimum-energy crossing points (MECPs) that are involved have been characterized at the same level and the possible spin inversion processes are discussed using the intrinsic reaction coordinate (IRC) approach.