Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N2

The first full dimensional quantum calculations of the rate coefficient of the N + N2 reaction performed on a model potential energy surface evidencing the bent nature of the transition state are presented. The calculated estimates of the quantum rate coefficients are compared with the corresponding values obtained from a semiclassical treatment both to analyze the validity of the used computational procedures and to single out the various contributions to reactivity. J shifting and transition state model treatments have also been considered in order to evaluate their applicability for improving the convergence of the calculations.