Theoretical investigation of the potential energy surfaces for the O(1D)+N2O reaction

Potential energy surfaces for the O(1D)+N2O reaction have been calculated using multiconfiguratonal second-order perturbation theory (CASPT2) with Dunningʹs correlation-consistent polarized valence double-zeta basis set. It has been found that a wide range of the O(1D)–N–N approach angles from collinear to nearly perpendicular configurations is attractive on the lowest 1A′ surface. The calculations show that the height of the exit barrier for the NO+NO production is strongly dependent on the O(1D)–N–N angle. This suggests that the dynamics of the NO+NO channel is significantly affected by both the initial approach and subsequent bending motion of the O(1D)–N–N angle. The reaction mechanism for the O2+N2 production channel is also discussed.