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arXiv · 2111.00904

Computational investigation on the thermodynamics of H2CO + NH2 NH2CHO + H on interstellar water ice surfaces

Berta Martínez-Bachs·Albert Rimola
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Abstract

Formamide has a key role in prebiotic chemistry as it is the simplest molecule containing the four most important atoms from a biological point of view: hydrogen, carbon, nitrogen and oxygen. Due to its importance, the formation of this molecule has been studied and different pathways have been considered both in gas-phase and on ices of dust grains since it was first detected. In the present work, the thermodynamics of the formation route of formamide starting from NH2 and H2CO, a reaction channel proposed to occur in the gas phase, has been theoretically investigated in the scenario taking place on icy dust grains modelled by both a cluster and a periodic approach. Different DFT functionals have been employed to obtain accurate energy values for the mechanistic steps involved in the reaction.

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Berta Martínez-Bachs, Albert Rimola. 2021-10-28. Computational investigation on the thermodynamics of H2CO + NH2 NH2CHO + H on interstellar water ice surfaces. https://doi.org/10.1007/978-3-030-86976-2_45

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