CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster
| Autor: | Francesco Ferrante, Giampaolo Barone, Dario Duca, Gianfranco La Manna |
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| Rok vydání: | 2009 |
| Předmět: |
Chemistry
Concerted reaction Hydrogen molecule Activation energy Condensed Matter Physics Dissociative adsorption Molecular physics Atomic and Molecular Physics and Optics Transition state Intersystem crossing Fragmentation (mass spectrometry) Physical and Theoretical Chemistry Atomic physics Quantum |
| Zdroj: | International Journal of Quantum Chemistry. 110:558-562 |
| ISSN: | 0020-7608 |
| Popis: | 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
| Databáze: | OpenAIRE |
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