Grid Enabled High Level ab initio Electronic Structure Calculations for the N2+N2 Exchange Reaction

  • Marco Verdicchio
  • Leonardo Pacifici
  • Antonio Laganà
Part of the Lecture Notes in Computer Science book series (LNCS, volume 7333)


A Grid enabled implementation of the first two blocks of an ab initio simulator of molecular systems is described by considering as a benchmark case the N2(\({}^1{\Sigma}_g^+\)) + N2(\({}^1{\Sigma}_g^+\)) system. Following the related workflow and thanks to the use of the Grid, first a potential energy surface allowing the N atom reactive exchange has been generated by performing high level ab initio (MP2 and Coupled Cluster) calculations for a large number of geometries, then a global fit of the ab initio points has been performed.


Potential Energy Surface Internuclear Distance Potential Energy Curve Electronic Structure Calculation Nitrogen Molecule 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Marco Verdicchio
    • 1
  • Leonardo Pacifici
    • 1
  • Antonio Laganà
    • 1
  1. 1.Department of ChemistryUniversity of PerugiaPerugiaItaly

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