Computational Investigation on the Thermodynamics of H2CO + NH2 → NH2CHO + H on Interstellar Water Ice Surfaces
Martínez-Bachs, Berta (Universitat Autònoma de Barcelona. Departament de Química)
Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química)

Imprint:	Cham, Switzerland: Springer, 2021
Description:	9 pag.
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.
Grants:	European Commission 865657 Agencia Estatal de Investigación CTQ2017-89132-P Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323
Note:	Altres ajuts: "Ramón y Cajal" program
Rights:	Tots els drets reservats.
Language:	Anglès
Series:	Lecture Notes in Computer Science book series (LNCS) ; 12953
Document:	Capítol de llibre
Published in:	Computational Science and Its Applications - ICCSA 2021, 2021, p. 658-666, ISBN 978-3-030-86976-2

DOI: 10.1007/978-3-030-86976-2_45

Postprint 11 p, 519.8 KB

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