Abstract
The triplet and singlet potential energy surfaces of the O(3P) + 1,2-butadiene reaction have been investigated by electronic structure calculations at the coupled-cluster (CCSD(T)(aug-cc-pVTZ) level. We focused our attention, in particular, on the different sites of attack of atomic oxygen to 1, 2-butadiene. The results for minima, transition states and reaction channel energetics are compared with the results of previous CCSD(T)(aug-cc-pVTZ)-CBS and CASPT2 calculations to explore the adequacy of simpler computational schemes for discussing the reaction dynamics, in particular the product branching fractions derived from crossed molecular beam experiments.
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Acknowledgments
We acknowledge the Italian MUR (Ministero dell’Università e della Ricerca) for “PRIN 2017” funds, project “Modeling and Analysis of carbon nanoparticles for innovative applications Generated dIrectly and Collected DUring combuSTion (MAGIC DUST)”, Grant Number 2017PJ5XXX. We acknowledge support also from Italian MUR, University of Perugia within the program “Department of Excellence-2018–2022-Project AMIS”, and “Dipartimento di Ingegneria Civile ed Ambientale” (DICA) of the University of Perugia for allocated computing time within the project “Dipartimenti di Eccellenza 2018–2022”.
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Vanuzzo, G., Giustini, A., Rosi, M., Casavecchia, P., Balucani, N. (2022). Theoretical Study of the Reaction O(3P) + 1,2-Butadiene. 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 13382. Springer, Cham. https://doi.org/10.1007/978-3-031-10592-0_19
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