DFT study of the spin-forbidden reaction of N2O and CO catalyzed by Pt+

The gas-phase reaction of N2O and CO catalyzed by Pt+ has been investigated by means of the relativistic effective core potential (RECP) of Stuttgart basis sets on platinum and UB3LYP/6-311+G(2d) level on nonmetal atoms. The involving crossings between the doublet and quartet potential energy surfaces have been discussed by means of the intrinsic reaction coordinate approach used by Yoshizawa et al, and corresponding MECPs we obtained by the mathematical algorithm proposed by Harvey et al. has also been employed. In addition, the crossing caused by SOC is efficient. And the O-atom affinities (OA) testified that the argumentation is thermodynamically allowed. (C) 2008 Published by Elsevier B. V.