Abstract
The characterization of one of the possible pathways in the reaction between H+ and glycolaldehyde (the channel leading to COH + CH3OH+) has been carried out by performing electronic structure calculations of the stationary points along the minimum energy path. We have employed different theoretical methods verifying that, while geometry optimizations can be performed with a relatively low level of theory, quantitative results for the energies require higher level calculations. The same methodology will be applied to the complete scheme of the title reaction as well as similar processes which are needed to characterize the destruction routes of interstellar complex organic molecules.
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Acknowledgments
This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme, for the Project “The Dawn of Organic Chemistry” (DOC), grant agreement No 741002 and from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 811312 for the project “Astro-Chemical Origins” (ACO). M.R. acknowledges the project “Indagini teoriche e sperimentali sulla reattività di sistemi di interesse astrochimico” funded by Fondo Ricerca di Base 2018 of the University of Perugia. DS wishes to thank “Master-Up” for funding.
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Skouteris, D., Mancini, L., Vazart, F., Ceccarelli, C., Rosi, M., Balucani, N. (2020). A Theoretical Investigation of the Reaction Between Glycolaldehyde and H+ and Implications for the Organic Chemistry of Star Forming Regions. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science(), vol 12251. Springer, Cham. https://doi.org/10.1007/978-3-030-58808-3_53
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