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. Copyright © 2010 Inderscience Enterprises Ltd.
A study of the impact of long range interactions on the reactivity of N + N2 using the Grid Empowered Molecular Simulator GEMS
Rampino, Sergio
;
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. Copyright © 2010 Inderscience Enterprises Ltd.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
