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DARIO DUCA

CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster

  • Autori: BARONE, G; DUCA, D; FERRANTE, F; LA MANNA, G
  • Anno di pubblicazione: 2010
  • Tipologia: Articolo in rivista (Articolo in rivista)
  • Parole Chiave: computational chemistry
  • OA Link: http://hdl.handle.net/10447/57918

Abstract

Two reactive pathways are described for the dissociative adsorption of a hydrogen molecule on a Pd4 pyramidal cluster, by using DFT/B3LYP and CASSCF/CASPT2 computational methods. Because of the different spin multiplicities of the cluster in the initial and final states, the reaction proceeds through a spin multiplicity change, which occurs close to the transition states. The activation energy values are very similar when the DFT method is used, whereas the CASPT2 calculations predict that the concerted mechanism is disfavored.