Accurate quantum dynamics on Grid platforms: Some effects of long range interactions on the reactivity of N + N2

Abstract

The potential energy surface of the N + N2 atom diatom system has been reformulated using the LAGROBO functional form for interpolating ab initio points in the short distance region and using a modified Lennard Jones functional form to model the van der Waals interaction at long range. On the proposed surface extended quantum calculations have been performed using the European Grid platform. The values of the calculated thermal rate coefficients fairly reproduce the experimental results. © 2010 Springer-Verlag Berlin Heidelberg.