Ab initio and quasiclassical trajectory study of the N(2D)+NO(X 2Π)→O(1D)+N2(X 1Σg+) reaction on the lowest A′1 potential energy surface

In this work we have carried out ab initio electronic structure calculations, CASSCF/CASPT2 with the Pople’s 6-311G(2d) basis set on the ground singlet potential energy surface (1 1A′ PES) involved in the title reaction. Transition states, minima and one 1 1A′/2 1A′ surface crossing have been characterized, obtaining three NNO isomers with the energy ordering: NNO (1Σ+)