Binding Energies of Interstellar Complex Organic Molecules on Water Ice Surfaces: A Quantum Chemical Investigation
Kakkar, Harjasnoor (Universitat Autònoma de Barcelona. Departament de Química)
Martínez-Bachs, Berta (Universitat Autònoma de Barcelona. Departament de Química)
Ceccarelli, Cecilia (Université Grenoble Alpes)
Ugliengo, Piero (Università degli Studi di Torino)
Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química)

Fecha:	2025
Resumen:	Interstellar dust grains are enveloped by ices of frozen molecules in cold, dense regions of the interstellar medium (ISM), which are also observed in the gas phase. Whether a species is in the solid or gaseous state is governed by its binding energy (BE) on the grains. Hence, BEs are crucial in the solid-to-gas transition and are key input parameters for astrochemical models that simulate the physicochemical processes leading to the evolution of chemistry in the ISM. About 40% of the currently detected interstellar molecules belong to the category of interstellar complex organic molecules (iCOMs). This work aims to accurately evaluate the BEs of 19 iCOMs by means of quantum chemical calculations. Atomistic surface models simulating the structures of both crystalline and amorphous water ice were employed adopting a periodic approach, thereby accounting for the hydrogen bond (H-bond) cooperativity imparted by the extensive network present in the surfaces. A cost-effective but reliable procedure based on density functional theory was used to predict the structures of the adsorption complexes and calculate their BEs, which are mainly driven by H-bond and dispersion interactions, the latter presenting a fair contribution. A final discussion on the astrophysical implications of the computed BEs and the importance of obtaining reliable BEs on realistic interstellar ice surfaces in relation to the snow lines of iCOMs in hot cores/corinos and protoplanetary disks is provided.
Ayudas:	European Commission 811312 European Commission 741002 European Commission 865657 Agencia Estatal de Investigación PID2021-126427NB-I00 Ministerio de Ciencia, Innovación y Universidades CNS2023-144902
Derechos:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Lengua:	Anglès
Documento:	Article ; recerca ; Versió publicada
Publicado en:	The Astrophysical journal, Vol. , Num. ( 2025) , p, ISSN 1538-4357

DOI: 10.3847/1538-4357/ae064a

19 p, 10.2 MB

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