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2024 | OriginalPaper | Chapter

The \(\textrm{He}^{+.}\) + \(\textrm{CH}_3\textrm{CN}\) Charge-Exchange Reaction: A Combined Semi-empirical and Quantum Chemical Study

Authors : Luca Mancini, Emília Valença Ferreira de Aragão, Fernando Pirani, Marzio Rosi, Noelia Faginas-Lago, Daniela Ascenzi

Published in: Computational Science and Its Applications – ICCSA 2024 Workshops

Publisher: Springer Nature Switzerland

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Abstract

The chapter delves into the charge-exchange reaction between acetonitrile and He+, crucial for understanding the destruction mechanisms of interstellar complex organic molecules (iCOMs). By combining semi-empirical and quantum chemical methods, the authors construct potential energy surfaces (PES) for both the entrance and exit channels of the reaction. The study highlights the importance of non-adiabatic couplings and the role of specific molecular orbitals in facilitating the charge transfer process. The analytical form of the PESs enables a detailed investigation of the reaction dynamics and the identification of crossing points between the entrance and exit channels. This comprehensive analysis sets the stage for future studies on the reaction dynamics and the evaluation of reactive cross sections, offering valuable insights for astrochemical models.
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Metadata
Title
The + Charge-Exchange Reaction: A Combined Semi-empirical and Quantum Chemical Study
Authors
Luca Mancini
Emília Valença Ferreira de Aragão
Fernando Pirani
Marzio Rosi
Noelia Faginas-Lago
Daniela Ascenzi
Copyright Year
2024
Book
Computational Science and Its Applications – ICCSA 2024 Workshops

Print ISBN: 978-3-031-65272-1

Electronic ISBN: 978-3-031-65273-8

Copyright Year: 2024

DOI
https://doi.org/10.1007/978-3-031-65273-8_3

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