The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N=1-10)+CO(j=0-3) reaction (Articolo in rivista)

Type
Label
  • The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N=1-10)+CO(j=0-3) reaction (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/C2FD20046E (literal)
Alternative label
  • Antonio Laganà,a Ernesto Garcia,b Alessandra Paladini,?a Piergiorgio Casavecchia, a Nadia Balucani a (2012)
    The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N=1-10)+CO(j=0-3) reaction
    in Faraday discussions (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Antonio Laganà,a Ernesto Garcia,b Alessandra Paladini,?a Piergiorgio Casavecchia, a Nadia Balucani a (literal)
Pagina inizio
  • 415 (literal)
Pagina fine
  • 436 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 157 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • a Dipartimento di Chimica, Università degli Studi di Perugia, via Elce di Sotto, Perugia, Italy b Departamento de Quimica Fisica, Universidad del Pais Vasco (UPV/EHU), Vitoria, Spain. (literal)
Titolo
  • The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N=1-10)+CO(j=0-3) reaction (literal)
Abstract
  • By exploiting the potentialities of a recently implemented grid empowered molecular simulator based on the combination of collaborative interoperable service oriented computing and the usage of high performance - high throughput technologies, the results of crossed molecular beam experiments have been virtually simulated and compared with the real (measured) laboratory data for the reactive system OH + CO. The direct comparison of theoretically predicted laboratory angular distributions with experimental raw data avoids possible uncertainties associated with the analysis of crossed beam experiments, in which trial centre-of-mass functions are tested until the best-fit of the experimental data is achieved. To make such a comparison as accurate as possible, the rotational distributions of the OH radicals employed in previous crossed beam experiments have been characterized by laser-induced-fluorescence. The capability of performing massive calculations using grid-distributed technologies has allowed the running of quasiclassical trajectory calculations for all the initial rotational states of the OH radicals present in the beam (from the ground rotational state NOH = 1 up to NOH = 10) on three different potential energy surfaces and the comparison of related outcomes. (literal)
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