A new mechanism for the CH(X 2Π)+NO(X 2Π)→CO(X 1Σ+)+NH(X 3Σ−) reaction on the triplet surface

Using second-order Møller–Plesset (MP2) perturbation theory, a new mechanism for the reaction of CH(X 2Π)+NO(X 2Π)→CO(X 1Σ+)+NH(X 3Σ−) has been revealed on the 3A″ potential energy surface. The association of CH with NO leads to cis-HCON which decomposes directly to the products CO+NH via a four-membered ring transition state. The minimum-energy path is analyzed by an intrinsic reaction coordinate calculation. G1, G2 and G2MP2 methods are used to obtain the barrier heights and reaction heats.