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2024 | OriginalPaper | Chapter

A Computational Strategy for the Theoretical Investigation of the Reactions Between Atomic Oxygen and Aromatic Compounds

Authors : Marzio Rosi, Nadia Balucani, Piergiorgio Casavecchia, Luca Mancini, Giacomo Pannacci, Gianmarco Vanuzzo

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

Publisher: Springer Nature Switzerland

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Abstract

The chapter delves into the theoretical investigation of reactions between atomic oxygen and aromatic compounds, using advanced computational methods. It focuses on the interactions of atomic oxygen with toluene and ethylbenzene, employing Density Functional Theory (DFT) and Coupled Cluster (CC) methods. The study reveals intriguing differences in reaction mechanisms and product branching fractions, emphasizing the importance of accurate computational strategies for understanding these complex interactions. The authors also discuss the computational challenges and the necessity of balancing accuracy and computational cost, providing insights into the application of these methods to larger polycyclic aromatic hydrocarbons.
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previous chapter Data Analysis of Molecular Dications Fragmentation Processes by Double Photoionization with Synchrotron Radiation
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Metadata
Title
A Computational Strategy for the Theoretical Investigation of the Reactions Between Atomic Oxygen and Aromatic Compounds
Authors
Marzio Rosi
Nadia Balucani
Piergiorgio Casavecchia
Luca Mancini
Giacomo Pannacci
Gianmarco Vanuzzo
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_5

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