An extension of the molecular simulator GEMS to calculate the signal of crossed beam experiments

Abstract

By exploiting the potentialities of collaborative work and of high throughput computing on the grid platform recently deployed within the European Grid Initiative and made available to the virtual organization COMPCHEM, it has been possible to extend GEMS, a simulator of molecular systems, to reproduce in an ab initio fashion the signal measured in molecular beam experiments. As a case study the crossed beam experiment measuring the differential cross section of the OH(v OH = 0,j OH = 0) + CO(v CO = 0,j CO = 0) → H + CO2 reaction has been considered. The results of the calculations provide a univocal evaluation of the accuracy of the ab initio potential energy surfaces proposed in the literature. © 2011 Springer-Verlag.