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Cover Image, Volume 34, Issue 31
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23479
Subject(s) - cover (algebra) , citation , image (mathematics) , computer science , volume (thermodynamics) , information retrieval , computer graphics (images) , combinatorics , physics , library science , mathematics , artificial intelligence , thermodynamics , engineering , mechanical engineering
By following the scheme of the grid empowered molecular simulator (GEMS), Leonardo Pacifici, Marco Verdicchio, Noelia Faginas Lago, Andrea Lombardi, and Alessandro Costantini on page 2668 calculate an extended set of high‐level abinitio electronic energy values. The calculated values are fitted using a many‐body expansion technique and a full‐dimensional N 2 + N 2 potential energy surface (PES), also allowing the N atom exchange to be produced. Plots of the obtained PES show the change of the intermediate geometry from reactants to products.