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Computational Investigation of the N(\(^2\)D)+ C\(_2\)H\(_4\) and N(\(^2\)D)+ CH\(_2\)CHCN Reactions: Benchmark Analysis and Implications for Titan’s Atmosphere

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Computational Science and Its Applications – ICCSA 2023 Workshops (ICCSA 2023)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 14105))

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Abstract

In the present contribution we report a theoretical investigation of the reactions of atomic nitrogen, in its first electronically excited \(^2\)D state, with two different molecules: ethylene (C\(_2\)H\(_4\)) and acrylonitrile (CH\(_2\)CHCN), which appear to be important processes for the chemistry of Titan’s atmosphere. The main reaction channels have been investigated through ab initio electronic structure calculations. Accurate quantum chemical calculations allowed the identification of the available pathways as a sequence of minimum and transition state structures, leading to the formation of different products, mainly related to H-displacement processes. Single point energy calculations have been performed at different levels of theory in order to establish a reasonable computational strategy for the analysis of astrochemically relevant gas phase neutral-neutral reactions.

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Aknowledgements

This project has received funding from the Italian MUR (PRIN 2020, “Astrochemistry beyond the second period elements”, Prot. 2020AFB3FX) and from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 811312 for the project ‘Astro-Chemical Origins’ (ACO). The authors thank the Herla Project - Università degli Studi di Perugia (http://www.hpc.unipg.it/hosting/vherla/vherla.html) for allocated computing time. The authors thank the Dipartimento di Ingegneria Civile ed Ambientale of the University of Perugia for allocated computing time within the project “Dipartimenti di Eccellenza 2018-2022”.

Author information

Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123, Perugia, Italy

    Luca Mancini & Emília Valença Ferreira de Aragão

  2. Master-tec srl, Via Sicilia 41, 06128, Perugia, Italy

    Emília Valença Ferreira de Aragão

  3. Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, 06125, Perugia, Italy

    Marzio Rosi

Authors
  1. Luca Mancini
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  2. Emília Valença Ferreira de Aragão
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  3. Marzio Rosi
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Corresponding author

Correspondence to Luca Mancini .

Editor information

Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  3. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Basilicata, Potenza, Italy

    Francesco Scorza

  6. University of Massachusetts Medical School, Worcester, MA, USA

    Yeliz Karaca

  7. Polytechnic University of Bari, Bari, Italy

    Carmelo M. Torre

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Mancini, L., de Aragão, E.V.F., Rosi, M. (2023). Computational Investigation of the N(\(^2\)D)+ C\(_2\)H\(_4\) and N(\(^2\)D)+ CH\(_2\)CHCN Reactions: Benchmark Analysis and Implications for Titan’s Atmosphere. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2023 Workshops. ICCSA 2023. Lecture Notes in Computer Science, vol 14105. Springer, Cham. https://doi.org/10.1007/978-3-031-37108-0_45

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  • DOI: https://doi.org/10.1007/978-3-031-37108-0_45

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