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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11391/919381
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