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

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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.
Lingua originaleEnglish
pagine (da-a)558-562
Numero di pagine5
RivistaInternational Journal of Quantum Chemistry
Stato di pubblicazionePublished - 2010

All Science Journal Classification (ASJC) codes

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  • ???subjectarea.asjc.3100.3104???
  • ???subjectarea.asjc.1600.1606???


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