Nothing Special   »   [go: up one dir, main page]

Skip to main content

Autoionization Processes Involving Molecules of Atmospheric Interest: A Computational Test for Ne*-N2 System

  • Conference paper
  • First Online:
Computational Science and Its Applications – ICCSA 2021 (ICCSA 2021)

Abstract

This paper provides basic aspects of the stereodynamics of autoionization reactions, triggered by collisions of N2 molecules with metastable neon atoms, Ne*(3P2,0), that are of great relevance for the balance of phenomena occurring in atmospheric environments under various conditions. A computational analysis based on the long-range intermolecular forces involved, some of chemical and other of physical origin, allows a first attempt in order to reproduce experimental data from our and other laboratories. This is a good test of the reliability of our recently proposed semiclassical model for atom-atom self-ionization processes and here extended to a simple atom-molecule system.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Subscribe and save

Springer+ Basic
$34.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or eBook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 84.99
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Nunzi, F., Pannacci, G., Tarantelli, F., Belpassi, L., et al.: Leading interaction components in the structure and reactivity of noble gases compounds. Molecules 25(10), 2367 (2020)

    Article  Google Scholar 

  2. Hotop, H., Illenberger, E., Morgner, H., Niehaus, A.: Penning electron spectra from ionization of hydrogen atoms by He(21S) and He(23S) metastables. Chem. Phys. Lett. 10(5), 493–497 (1971)

    Article  Google Scholar 

  3. Haberland, H., Lee, Y.T., Siska, P.E.: Scattering of noble-gas metastable atoms in molecular beams. Adv. Chem. Phys. 45(2), 487–585 (1981)

    Google Scholar 

  4. Siska, P.E.: Molecular-beam studies of penning ionization. Rev. Mod. Phys. 65, 337 (1993)

    Article  Google Scholar 

  5. Brunetti, B., Vecchiocattivi, F.: Autoionization dynamics of collisional complexes. In: Ng, C.Y., Baer, T., Powis, I. (eds.) Current Topic on Ion Chemistry and Physics, pp. 359–445. Wiley, New York (1993)

    Google Scholar 

  6. Falcinelli, S., Pirani, F., Candori, P., Brunetti, B.G., Farrar, J.M., Vecchiocattivi, F.: A new insight on stereo-dynamics of penning ionization reactions. Front. Chem. 7, 445 (2019). https://doi.org/10.3389/fchem.2019.00445

    Article  Google Scholar 

  7. Dulieu, O., Osterwalder, A.: Cold Chemistry. Molecular Scattering and Reactivity Near Absolute Zero, pp. 1–670. Royal Society of Chemistry, Cambridge (2018)

    Google Scholar 

  8. Alagia, M., Balucani, N., Candori, P., Falcinelli, S., Pirani, F., Richter, R., et al.: Production of ions at high energy and its role in extraterrestrial environments. Rendiconti Lincei Scienze Fisiche e Naturali 24(1), 53–65 (2013)

    Article  Google Scholar 

  9. Falcinelli, S., Pirani, F., Vecchiocattivi, F.: The possible role of penning ionization processes in planetary atmospheres. Atmosphere 6(3), 299–317 (2015)

    Article  Google Scholar 

  10. Calcote, H.F.: Electrical properties of flames. Symp. Combust. Flame Explosion Phenom. 3(1), 245–253 (1948)

    Article  Google Scholar 

  11. Sugden, T.M.: Excited species in flames. Annu. Rev. Phys. Chem. 13(1), 369–390 (1962)

    Article  Google Scholar 

  12. Bethe, H.A.: A continuum theory of the compound nucleus. Phys. Rev. 57(12), 1125–1144 (1940)

    Article  Google Scholar 

  13. Falcinelli, S., Vecchiocattivi, F., Pirani, F.: Adiabatic and nonadiabatic effects in the transition states of state to state autoionization processes. Phys. Rev. Lett. 121, 163403 (2018)

    Article  Google Scholar 

  14. Falcinelli, S., Vecchiocattivi, F., Pirani, F.: General treatment for stereo-dynamics of state-to-state chemi-ionization reactions. Commun. Chem. 3, 64 (2020)

    Article  Google Scholar 

  15. Falcinelli, S., Farrar, J.M., Vecchiocattivi, F., Pirani, F.: Quantum-state controlled reaction channels in chemi-ionization processes: radiative (optical–physical) and exchange (oxidative–chemical) mechanisms. Acc. Chem. Res. 53(10), 2248–2260 (2020)

    Article  Google Scholar 

  16. Miller, W.H., Morgner, H.: A unified treatment of Penning ionization and excitation transfer. J. Chem. Phys. 67(11), 4923–4930 (1977)

    Article  Google Scholar 

  17. Gregor, R.W., Siska, P.E.: Differential elastic scattering of Ne*(3s 3P2,0) by Ar, Kr, and Xe: optical potentials and their orbital interpretation. J. Chem. Phys. 74(2), 1078–1092 (1981)

    Article  Google Scholar 

  18. Brunetti, B., Candori, P., Falcinelli, S., Pirani, F., Vecchiocattivi, F.: The stereodynamics of the Penning ionization of water by metastable neon atoms. J. Chem. Phys. 139(16), 164305 (2013)

    Article  Google Scholar 

  19. Falcinelli, S., Candori, P., Pirani, F., Vecchiocattivi, F.: The role of charge transfer in the stability and reactivity of chemical systems from experimental findings. Phys. Chem. Chem. Phys. 19(10), 6933–6944 (2017)

    Article  Google Scholar 

  20. Falcinelli, S., Vecchiocattivi, F., Pirani, F.: Electronic rearrangements and angular momentum couplings in quantum state-to-state channels of prototype oxidation processes. J. Phys. Chem. A 125(7), 1461–1467 (2021)

    Article  Google Scholar 

  21. Falcinelli, S., Vecchiocattivi, F., Farrar, J.M., Pirani, F.: Chemi-ionization reactions and basic stereodynamical effects in collisions of atom-molecule reagents. J. Phys. Chem. A 125(16), 3307–3315 (2021)

    Article  Google Scholar 

  22. Falcinelli, S., Vecchiocattivi, F., Pirani, F.: The electron couplings in the transition states: the stereodynamics of state to state autoionization processes. J. Chem. Phys. 150(4), 044305 (2019)

    Article  Google Scholar 

  23. Nakamura, H.: Theoretical considerations on penning ionization processes. J. Phys. Soc. Jpn. 26(6), 1473–1479 (1969)

    Article  Google Scholar 

  24. Miller, W.H.: Theory of penning ionization. I. Atoms. J. Chem. Phys. 52(7), 3563 (1970)

    Article  Google Scholar 

  25. Falcinelli, S., Rosi, M., Candori, P., Vecchiocattivi, et al.: ICCSA 2013, Part I, Lecture Notes in Computer Science LNCS 7971, pp. 69–83. Springer, Cham (2013) https://doi.org/10.1007/978-3-642-39637-3_6

  26. Falcinelli, S., Pirani, F., Rosi, M., Vecchiocattivi, F.: Theoretical and computational analysis at a quantum state level of autoionization processes in astrochemistry. In: Gervasi, O., et al. (eds.) ICCSA 2020. LNCS, vol. 12251, pp. 693–706. Springer, Cham (2020). https://doi.org/10.1007/978-3-030-58808-3_50

    Chapter  Google Scholar 

  27. Candori, P., Falcinelli, S., Pirani, F., Tarantelli, F., Vecchiocattivi, F.: Interaction components in the hydrogen halide dications. Chem. Phys. Let. 436(4–6), 322–326 (2007)

    Article  Google Scholar 

  28. Lombardi, A., Lago, N.F., Laganà, A., Pirani, F., Falcinelli, S.: A bond-bond portable approach to intermolecular interactions: simulations for N-methylacetamide and carbon dioxide dimers. In: Murgante, B., et al. (eds.) ICCSA 2012. LNCS, vol. 7333, pp. 387–400. Springer, Heidelberg (2012). https://doi.org/10.1007/978-3-642-31125-3_30

    Chapter  Google Scholar 

  29. Candori, R., et al.: Structure and charge transfer dynamics of the (Ar–N2)+ molecular cluster. J. Chem. Phys. 115(19), 8888–8898 (2001)

    Article  Google Scholar 

  30. Brunetti, B., Candori, P., De Andres, J., Pirani, F., Rosi, M., et al.: Dissociative ionization of methyl chloride and methyl bromide by collision with metastable neon atoms. J. Phys. Chem. A 101(41), 7505–7512 (1997)

    Article  Google Scholar 

  31. Biondini, F., Brunetti, B.G., Candori, P., De Angelis, F., et al.: Penning ionization of N2O molecules by He*(2(3,1)S) and Ne*(3P2,0) metastable atoms: theoretical considerations about the intermolecular interactions. J. Chem. Phys. 122(16), 164308 (2005)

    Article  Google Scholar 

  32. Brunetti, B., et al.: Energy dependence of the Penning ionization electron spectrum of Ne* (3P2,0)+Kr. Eur. Phys. J. D 38(1), 21–27 (2006)

    Article  Google Scholar 

  33. Falcinelli, S., Bartocci, A., Cavalli, S., Pirani, F., Vecchiocattivi, F.: Stereodynamics in the collisional autoionization of water, ammonia, and hydrogen sulfide with metastable rare gas atoms: competition between intermolecular halogen and hydrogen bonds. Chem. A Eur. J. 22(2), 764–771 (2016)

    Article  Google Scholar 

  34. Brunetti, B.G., Candori, P., Cappelletti, D., Falcinelli, S., et al.: Penning ionization electron spectroscopy of water molecules by metastable neon atoms. Chem. Phys. Lett. 539–540, 19–23 (2012)

    Article  Google Scholar 

  35. Balucani, N., Bartocci, A., Brunetti, B., Candori, P., et al.: Collisional autoionization dynamics of Ne∗(3P2,0)–H2O. Chem. Phys. Lett. 546, 34–39 (2012)

    Article  Google Scholar 

  36. Alagia, M., Biondini, F., Brunetti, B.G., Candori, P., et al.: The double photoionization of HCl: An ion–electron coincidence study. J. Chem. Phys. 121(21), 10508–10512 (2004)

    Article  Google Scholar 

  37. Aguilar, A., Brunetti, B., González, M., Vecchiocattivi, F.: A crossed beam study of the ionization of molecules by metastable neon atoms. Chem. Phys. 145(2), 211–218 (1990)

    Article  Google Scholar 

  38. Zou, J., Gordon, S.D.S., Osterwalder, A.: Sub-Kelvin stereodynamics of the Ne(3P2)+N2 reaction. Phys. Rev. Lett. 123, 133401 (2019)

    Article  Google Scholar 

  39. Skouteris, D., Balucani, N., Faginas-Lago, N., et al.: Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs. Astron. Astrophys. 584, A76 (2015)

    Article  Google Scholar 

  40. Skouteris, D., Balucani, N., Ceccarelli, C., Faginas Lago, N., et al.: Interstellar dimethyl ether gas-phase formation: a quantum chemistry and kinetics study. MNRAS 482, 3567–3575 (2019)

    Article  Google Scholar 

  41. Pei, L., Carrascosa, E., Yang, N., Falcinelli, S., Farrar, J.M.: Velocity map imaging study of charge-transfer and proton-transfer reactions of CH3 Radicals with H3+. J. Phys. Chem. Lett. 6(9), 1684–1689 (2015)

    Article  Google Scholar 

  42. Alagia, M., Candori, P., Falcinelli, S., Pirani, F., et al.: Dissociative double photoionization of benzene molecules in the 26–33 eV energy range. Phys. Chem. Chem. Phys. 13(18), 8245 (2011). https://doi.org/10.1039/c0cp02678f

    Article  Google Scholar 

  43. Falcinelli, S., Pirani, F., Alagia, M., Schio, L., Richter, R., et al.: The escape of O+ ions from the atmosphere: an explanation of the observed ion density profiles on Mars. Chem. Phys. Lett. 666, 1–6 (2016)

    Article  Google Scholar 

  44. Falcinelli, S., Rosi, M., Candori, P., Farrar, J.M., Vecchiocattivi, F., et al.: Kinetic Energy Release in molecular dications fragmentation after VUV and EUV ionization and escape from planetary atmospheres. Planet. Space Sci. 99, 149–157 (2014)

    Article  Google Scholar 

Download references

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”.

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Stefano Falcinelli .

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 2021 Springer Nature Switzerland AG

About this paper

Check for updates. Verify currency and authenticity via CrossMark

Cite this paper

Falcinelli, S., Vecchiocattivi, F., Pirani, F. (2021). Autoionization Processes Involving Molecules of Atmospheric Interest: A Computational Test for Ne*-N2 System. 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_44

Download citation

  • DOI: https://doi.org/10.1007/978-3-030-86976-2_44

  • Published:

  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-030-86975-5

  • Online ISBN: 978-3-030-86976-2

  • eBook Packages: Computer ScienceComputer Science (R0)

Publish with us

Policies and ethics