Binding energies of interstellar relevant S-bearing species on water ice mantles : a quantum mechanical investigation
Perrero, Jessica (Universitat Autònoma de Barcelona. Departament de Química)
Enrique-Romero, Joan (Universitat Autònoma de Barcelona. Departament de Química)
Ferrero, Stefano (Universitat Autònoma de Barcelona. Departament de Química)
Ceccarelli, Cecilia (Centre National de la Recherche Scientifique. Université Grenoble Alpes. Institut de Planétologie et d'Astrophysique de Grenoble)
Podio, Linda (Istituto Nazionale di Astrofisica. Osservatorio Astrofisico di Arcetri)
Codella, Claudio (Istituto Nazionale di Astrofisica. Osservatorio Astrofisico di Arcetri)
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica)

Data:	2022
Resum:	Binding energies (BEs) are one of the most important parameters for astrochemical modeling determining, because they govern whether a species stays in the gas phase or is frozen on the grain surfaces. It is currently known that, in the denser and colder regions of the interstellar medium, sulfur is severely depleted in the gas phase. It has been suggested that it may be locked into the grain icy mantles. However, which are the main sulfur carriers is still a matter of debate. This work aims to establish accurate BEs of 17 sulfur-containing species on two validated water ice structural models, the proton-ordered crystalline (010) surface and an amorphous water ice surface. We adopted density functional theory-based methods (the hybrid B3LYP-D3(BJ) and the hybrid meta-GGA M06-2X functionals) to predict structures and energetics of the adsorption complexes. London's dispersion interactions are shown to be crucial for an accurate estimate of the BEs due to the presence of the high polarizable sulfur element. On the crystalline model, the adsorption is restricted to a very limited number of binding sites with single valued BEs, while on the amorphous model, several adsorption structures are predicted, giving a BE distribution for each species. With the exception of a few cases, both experimental and other computational data are in agreement with our calculated BE values. A final discussion on how useful the computed BEs are with respect to the snow lines of the same species in protoplanetary disks is provided.
Ajuts:	European Commission 865657 European Commission 741002 European Commission 811312
Drets:	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.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Publicat a:	The Astrophysical journal, Vol. 938, Issue 2 (October 2022) , art. 158, ISSN 1538-4357

DOI: 10.3847/1538-4357/ac9278

17 p, 1.7 MB

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