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.
Direct calculation of the rate coefficients on the grid: Exact quantum versus semiclassical results for N + N2
FAGINAS LAGO, Maria Noelia;COSTANTINI, ALESSANDRO;
2010
Abstract
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.File in questo prodotto:
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