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

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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.
Lingua originaleEnglish
pagine (da-a)558-562
Numero di pagine5
RivistaInternational Journal of Quantum Chemistry
Volume110
Stato di pubblicazionePublished - 2010

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Discrete Fourier transforms
fragmentation
Computational methods
Hydrogen
Activation energy
activation energy
Adsorption
Molecules
adsorption
hydrogen
molecules

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

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title = "CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster",
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.",
keywords = "computational chemistry",
author = "Dario Duca and Francesco Ferrante and Giampaolo Barone",
year = "2010",
language = "English",
volume = "110",
pages = "558--562",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",

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TY - JOUR

T1 - CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster

AU - Duca, Dario

AU - Ferrante, Francesco

AU - Barone, Giampaolo

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

KW - computational chemistry

UR - http://hdl.handle.net/10447/57918

M3 - Article

VL - 110

SP - 558

EP - 562

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

ER -