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Stereo-Dynamics of Autoionization Reactions Induced by Ne*(3P0,2) Metastable Atoms with HCl and HBr Molecules: Experimental and Theoretical Study of the Reactivity Through Selective Collisional Angular Cones

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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

In this paper are presented mass spectrometric determinations as a function of the collision energy in the 0.03–0.50 eV range as recorded in a crossed molecular beam experiments involving autoionization reactions between Ne*(3P2,0) metastable atoms and HCl and HBr molecules. The total and partial ionization cross sections for both investigated systems are presented and discussed in a comparative way. The comparison of the recorded data allows to point out similarities and differences on the collisional stereodynamics of Ne*(3P0,2)-HCl and Ne*(3P0,2)-HBr systems. In particular, an accurate characterization of the interaction potentials, which is mandatory for a comprehensive description of Ne*-HX (X = Cl and Br) reactive collisions, has been outlined. Such a theoretical analysis suggests that the formation of the proton transfer, NeH+, ions as well as of other possible product ions (i.e. HX+ and NeHX+, parent and associate ions, respectively) comes from reactivity that is selectively open along angular cones showing different orientation and acceptance. In particular, the performed analysis highlights that the proton transfer rearrangement reaction, which is open in both Ne*-HX autoionizing collision, is much more efficient for Ne*+HCl respect to Ne*+HBr autoionization. The present investigation points out that such an efficiency variation is related to the following crucial points: (i) the different charge distribution on HX+ ionic products, (ii) the balance between two distinct microscopic mechanisms that are operative in such processes (a pure physical-photoionization-indirect mechanism and a chemical-oxidation-direct mechanism), which are reactions of interest in combustion chemistry, plasma physics and chemistry, as well as in astrochemistry and for the chemistry of planetary ionospheres.

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Acknowledgments

This work was supported and financed with the “Fondo Ricerca di Base, 2018, dell’Università degli Studi di Perugia” (Project Titled: Indagini teoriche e sperimentali sulla reattività di sistemi di interesse astrochimico). Support from Italian MIUR and University of Perugia (Italy) is acknowledged within the program “Dipartimenti di Eccellenza 2018–2022”.

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Authors and Affiliations

  1. Department of Civil and Environmental Engineering, University of Perugia, Via G. Duranti 93, 06125, Perugia, Italy

    Marco Parriani, Franco Vecchiocattivi, Fernando Pirani & Stefano Falcinelli

  2. Department of Chemistry, Biology and Biotechnologies, University of Perugia, Via Elce di Sotto 8, 06100, Perugia, Italy

    Fernando Pirani

Authors
  1. Marco Parriani
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  2. Franco Vecchiocattivi
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  4. Stefano Falcinelli
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Correspondence to Stefano Falcinelli .

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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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Parriani, M., Vecchiocattivi, F., Pirani, F., Falcinelli, S. (2022). Stereo-Dynamics of Autoionization Reactions Induced by Ne*(3P0,2) Metastable Atoms with HCl and HBr Molecules: Experimental and Theoretical Study of the Reactivity Through Selective Collisional Angular Cones. 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_20

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  • DOI: https://doi.org/10.1007/978-3-031-10562-3_20

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