Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer

Producción Científica

Detalhes bibliográficos
Autores: Redondo Cristóbal, María del Pilar, Barrientos Benito, María Carmen, Sanz Novo, Miguel, Rivilla, Víctor M.
Tipo de documento: artigo
Estado:Versão publicada
Data de publicação:2025
País:España
Recursos:Universidad de Valladolid
Repositório:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/80100
Acesso em linha:https://doi.org/10.1051/0004-6361/202557216
https://uvadoc.uva.es/handle/10324/80100
Access Level:Acceso aberto
Palavra-chave:Datos moleculares
Moléculas ISM
Astroquímica
ISM: objetos individuales: G+0.693-0.027
2101 Cosmología y Cosmogonía
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oai_identifier_str oai:uvadoc.uva.es:10324/80100
network_acronym_str ES
network_name_str España
repository_id_str
dc.title.none.fl_str_mv Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer
title Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer
spellingShingle Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer
Redondo Cristóbal, María del Pilar
Datos moleculares
Moléculas ISM
Astroquímica
ISM: objetos individuales: G+0.693-0.027
2101 Cosmología y Cosmogonía
title_short Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer
title_full Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer
title_fullStr Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer
title_full_unstemmed Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer
title_sort Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomer
dc.creator.none.fl_str_mv Redondo Cristóbal, María del Pilar
Barrientos Benito, María Carmen
Sanz Novo, Miguel
Rivilla, Víctor M.
author Redondo Cristóbal, María del Pilar
author_facet Redondo Cristóbal, María del Pilar
Barrientos Benito, María Carmen
Sanz Novo, Miguel
Rivilla, Víctor M.
author_role author
author2 Barrientos Benito, María Carmen
Sanz Novo, Miguel
Rivilla, Víctor M.
author2_role author
author
author
dc.subject.none.fl_str_mv Datos moleculares
Moléculas ISM
Astroquímica
ISM: objetos individuales: G+0.693-0.027
2101 Cosmología y Cosmogonía
topic Datos moleculares
Moléculas ISM
Astroquímica
ISM: objetos individuales: G+0.693-0.027
2101 Cosmología y Cosmogonía
description Producción Científica
publishDate 2025
dc.date.none.fl_str_mv 2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1051/0004-6361/202557216
https://uvadoc.uva.es/handle/10324/80100
url https://doi.org/10.1051/0004-6361/202557216
https://uvadoc.uva.es/handle/10324/80100
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://www.aanda.org/articles/aa/full_html/2025/12/aa57216-25/aa57216-25.html
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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spelling Exploring chemical pathways for the interstellar molecule HOCS+: Preferential formation of the O-protonated carbonyl sulfide isomerRedondo Cristóbal, María del PilarBarrientos Benito, María CarmenSanz Novo, MiguelRivilla, Víctor M.Datos molecularesMoléculas ISMAstroquímicaISM: objetos individuales: G+0.693-0.0272101 Cosmología y CosmogoníaProducción CientíficaContext. The recent interstellar detection of the high-energy O-protonated carbonyl sulfide isomer (HOCS+) toward the molecular cloud G+0.693-0.027 contrasts with the non-detection of its lower-energy S-protonated counterpart, HSCO+, the global minimum in energy. This raises questions regarding the occurrence of selective formation pathways of these [H,C,S,O]+ isomers in space. Aims. In this work, we aim to explore the most likely gas-phase formation routes for both HOCS+ and HSCO+ beyond the direct protonation of OCS (i.e., HCS+ + OH, HCO+ + SH, HOC+ + SH, and HCO + SH+) to help rationalize previous observational results. Methods. We first explored the thermodynamic feasibility of the aforementioned reactions using high-level double-hybrid B2PLYPD3/aug-cc-pVTZ and CCSD(T)-F12/cc-pVTZ-F12 computations. For the reaction HCS+ + OH, found to be the most ther modynamically favorable, we characterized the stationary points on its corresponding potential energy surface (PES). In addition, we also used a composite approach to refine relative energies and employed the statistical rate theory and master equation simulations to estimate rate constants and branching ratios. Results. We show that HOCS+ is preferentially formed through the reaction of HCS+ with OH, providing a plausible chemical explanation for its interstellar presence and the non-detection of the low energy isomer. Nevertheless, while the branching ratio computed at a T Tkin(G+0.693) = 70-140 K is qualitatively consistent with the observations, its value is two orders of magnitude larger than the derived HOCS+/HSCO+ lower limit observational ratio (of 2.3). This suggests that if the upper limit of HSCO+ is close to the real abundance, additional formation pathways may also play a significant role in shaping the isomeric ratio. Conclusions. These results highlight that including all isomers in a given family, along with their isomer-preferential formation pathways, in astrochemical models, which are in many cases isomer-insensitive, is essential to understand their formation routes.Ministerio de Ciencia, Innovación y Universidades (MICIU) / Agencia Estatal de Investigación (AEI): contrato posdoctoral Ramón y Cajal de Víctor Manuel Rivilla (RYC2020-029387-I) (MICIU/AEI/10.13039/501100011033 / FSE)Consejo Superior de Investigaciones Científicas (CSIC) / Centro de Astrobiología (CAB): Proyectos intramurales especiales del CSIC (20225AT015)Ministerio de Ciencia, Innovación y Universidades (MICIU) / Agencia Estatal de Investigación (AEI): CNS2023-144464 (MICIU/AEI/10.13039/501100011033 / European Union NextGenerationEU/PRTR)Ministerio de Ciencia, Innovación y Universidades (MICIU) / Agencia Estatal de Investigación (AEI): contrato posdoctoral Juan de la Cierva de Miguel San Novo (JDC2022-048934-I) (MICIU/AEI/10.13039/501100011033 / European Union “NextGenerationEU”/PRTR)Ministerio de Ciencia, Innovación y Universidades (MICIU) / Agencia Estatal de Investigación (AEI): PID2022-136814NB-I00 (MICIU/AEI/10.13039/501100011033 / FEDER/EU)Consejo Superior de Investigaciones Científicas (CSIC): i-LINK23017 SENTINELMinisterio de Ciencia e Innovación (MICIN) / Agencia Estatal de Investigación (AEI): PID2020-117742GBI00 (MICIN/AEI/10.13039/501100011033)2025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://doi.org/10.1051/0004-6361/202557216https://uvadoc.uva.es/handle/10324/80100reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://www.aanda.org/articles/aa/full_html/2025/12/aa57216-25/aa57216-25.htmlinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/oai:uvadoc.uva.es:10324/801002026-06-13T12:44:47Z
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