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Formation Routes of CO from O(1D)+Toluene: A Computational Study

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Computational Science and Its Applications – ICCSA 2022 Workshops (ICCSA 2022)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 13378))

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Abstract

The interaction between oxygen atoms in their first electronically excited state 1D with toluene has been characterized by electronic structure calculations. We focused our attention, in particular, on the different pathways leading to the formation of CO. Six different reaction channels have been investigated. Our results suggest that, while for accurate energies high level calculations, as CCSD(T), are necessary, in particular when strong correlation effects are present, for semi-quantitative results DFT methods are adequate and provide information useful when larger systems than toluene as polycyclic aromatic hydrocarbons are under investigation.

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Acknowledgments

The authors acknowledge the MUR (Italian Ministry of University and Research) for “PRIN 2017” funds, project MAGIC DUST, Grant Number 2017PJ5XXX. MR thanks the DICA, University of Perugia, for providing computing resources within the project “Dipartimenti di Eccellenza 2018–2022”.

Author information

Authors and Affiliations

  1. Department of Civil and Environmental Engineering, University of Perugia, 06125, Perugia, Italy

    Marzio Rosi

  2. Department of Chemistry, Biology and Biotechnologies, University of di Perugia, 06123, Perugia, Italy

    Piergiorgio Casavecchia, Nadia Balucani & Pedro Recio

  3. Ann and H.J. Smead, Department of Aerospace Engineering Sciences, University of Colorado, Boulder, CO, 80303, USA

    Adriana Caracciolo

  4. Master-Tec, 06128, Perugia, Italy

    Dimitrios Skouteris

  5. Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, 20131, Milan, Italy

    Carlo Cavallotti

Authors
  1. Marzio Rosi
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  2. Piergiorgio Casavecchia
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  3. Nadia Balucani
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  4. Pedro Recio
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  5. Adriana Caracciolo
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  6. Dimitrios Skouteris
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  7. Carlo Cavallotti
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Correspondence to Marzio Rosi .

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Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Potenza, Italy

    Beniamino Murgante

  3. Østfold University College, Halden, Norway

    Sanjay Misra

  4. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  5. University of Cagliari, Cagliari, Italy

    Chiara Garau

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Rosi, M. et al. (2022). Formation Routes of CO from O(1D)+Toluene: A Computational Study. In: Gervasi, O., Murgante, B., Misra, S., Rocha, A.M.A.C., Garau, C. (eds) Computational Science and Its Applications – ICCSA 2022 Workshops. ICCSA 2022. Lecture Notes in Computer Science, vol 13378. Springer, Cham. https://doi.org/10.1007/978-3-031-10562-3_19

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  • DOI: https://doi.org/10.1007/978-3-031-10562-3_19

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-031-10561-6

  • Online ISBN: 978-3-031-10562-3

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