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The CH\(_2\)CH\(_2\) + OH Gas Phase Reaction: Formaldehyde and Acetaldehyde Formation Routes

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Computational Science and Its Applications – ICCSA 2021 (ICCSA 2021)

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Abstract

In this work we assess the viability of the CH\(_2\)CH\(_2\)+OH gas phase exothermic route as a mechanism for the formation of formaldehyde and acetaldehyde in the Interstellar Medium. The relevant features of the potential energy surface of the system have been characterized by accurate quantum chemical calculations, identifying the available pathways as a sequence of minimum and transition state structures, with no entry barriers. Preliminary theoretical kinetics calculations have been performed at the low temperature range characteristic of the spatial environments where such neutral-neutral reactions could be of interest.

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Acknowledgments

The work presented in this paper has received funding 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). EVFA thanks the DICA (Dipartimento di eccellenza) of University of Perugia for allocated computing time. AL and NFL thank the Dipartimento di Chimica, Biologia e Biotecnologie dell’Università di Perugia (FRB, Fondo per la Ricerca di Base 2019 and 2020) and the Italian MIUR and the University of Perugia for the financial support of the AMIS project through the program “Dipartimenti di Eccellenza”. AL acknowledges the Italian Space Agency (ASI) Life in Space project (ASI N. 2019-3-U.0). AL and NFL thank the OU Supercomputing Center for Education & Research (OSCER) at the University of Oklahoma, for allocated computing time.

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Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Via Elce di Sotto 8, 06123, Perugia, Italy

    Andrea Lombardi, Luca Mancini, Emília Valença Ferreira de Aragão & Lisa Giani

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

    Andrea Lombardi, Luca Mancini & Emília Valença Ferreira de Aragão

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  1. Andrea Lombardi
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  2. Luca Mancini
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  3. Emília Valença Ferreira de Aragão
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  4. Lisa Giani
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Correspondence to Andrea Lombardi .

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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. Covenant University, Ota, Nigeria

    Sanjay Misra

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Cagliari, Cagliari, Italy

    Ivan Blečić

  6. Monash University, Clayton, VIC, Australia

    David Taniar

  7. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  8. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  9. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

  10. Polytechnic University of Bari, Bari, Italy

    Carmelo Maria Torre

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Lombardi, A., Mancini, L., de Aragão, E.V.F., Giani, L. (2021). The CH\(_2\)CH\(_2\) + OH Gas Phase Reaction: Formaldehyde and Acetaldehyde Formation Routes. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2021. ICCSA 2021. Lecture Notes in Computer Science(), vol 12953. Springer, Cham. https://doi.org/10.1007/978-3-030-86976-2_39

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  • DOI: https://doi.org/10.1007/978-3-030-86976-2_39

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