Abstract
Formamide is observed in the interstellar medium and it is thought to play an important role as a precursor of prebiotic molecules. In this work we study the reactivity of NH\(_2\) and HCO on the open surface of amorphous ice model, which can either lead to the formation of formamide (through radical-radical coupling) or CO + NH\(_3\) (through direct H-abstraction) by means of DFT electronic structure calculations, and derive their unimolecular rate constants within the RRKM scheme. We found that radical-radical coupling is faster and hence there is no competition between the two processes in this particular case. Despite of this result, the radical-radical mechanism in dust grain ices is still to be validated.
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Aknowledgement
We wish to thank Dimitrios Skouteris for his efforts in developing the RRKM code used in this work and making it available to us, and also to prof. Gretobape for exciting discussions. We acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program, for the Project “the Dawn of Organic Chemistry” (DOC), grant agreement No 741002. Some of the calculations presented in this paper were performed using the GRICAD infrastructure (https://gricad.univ-grenoble-alpes.fr), which is partly supported by the Equip@Meso project (reference ANR-10-EQPX-29-01) of the programme Investments d’Avenir supervised by the Agence Nationale pour la Recherche. Additionally this work was granted access to the HPC resources of IDRIS under the allocation 2019-A0060810797 attributed by GENCI (Grand Equipment National de Calcul Intensif).
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Enrique-Romero, J., Rimola, A., Ceccarelli, C. (2020). A Combined DFT and RRKM-Based Study on the Reactivity of HCO + NH\(_2\) on Amorphous Water Ice Surface. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science(), vol 12253. Springer, Cham. https://doi.org/10.1007/978-3-030-58814-4_42
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