Direct calculation of the rate coefficients on the grid: Exact quantum versus semiclassical results for N + N2



A detailed description of the theoretical and computational machineries used to apply quantum and semiclassical direct approaches to the calculation of atom-diatom reaction rate coefficients using the production computing grid of EGEE is given. Specific results of an extended computational campaign on N + N2 are reported. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010