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.

A theoretical investigation of the reaction between glycolaldehyde and h+ and Implications for the Organic Chemistry of Star Forming Regions

Skouteris D.
;
Mancini L.;Rosi M.;Balucani N.
2020

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.
2020
978-3-030-58807-6
978-3-030-58808-3
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1478722
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