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A study of the impact of long range interactions on the reactivity of N + N2 using the Grid Empowered Molecular Simulator GEMS
by Sergio Rampino, Fernando Pirani, Ernesto Garcia, Antonio Lagana
International Journal of Web and Grid Services (IJWGS), Vol. 6, No. 2, 2010

 

Abstract: The Potential Energy Surface (PES) of the N + N2 atom diatom system has been reformulated using the Largest Angle Generalisation of the Rotating Bond Order (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 Dynamics module of the Grid Empowered Molecular Simulator (GEMS) on the European Grid platform. The values of the calculated thermal rate coefficients fairly well reproduce the experimental results.

Online publication date: Wed, 30-Jun-2010

 

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