Theoretical investigation of the potential energy surfaces for the O( [formula omitted])+N 2O reaction

Abstract

Potential energy surfaces for the O( 1 D )+N 2O reaction have been calculated using multiconfiguratonal second-order perturbation theory (CASPT2) with Dunning's correlation-consistent polarized valence double-zeta basis set. It has been found that a wide range of the O( 1 D )–N–N approach angles from collinear to nearly perpendicular configurations is attractive on the lowest 1 A′ surface. The calculations show that the height of the exit barrier for the NO+NO production is strongly dependent on the O( 1 D )–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( 1 D )–N–N angle. The reaction mechanism for the O 2+N 2 production channel is also discussed.