Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+

This article belongs to the Special Issue Advances in Computational Spectroscopy, 2nd Edition.

Bibliographic Details
Authors: Montes de Oca, Judit, Valdés, Álvaro, Prosmiti, Rita
Format: article
Status:Published version
Publication Date:2025
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/391325
Online Access:http://hdl.handle.net/10261/391325
Access Level:Open access
Keyword:Noble gas hydrides cations
Advanced quantum-mechanical simulations
Electronic structure calculations
Machine-learning potential energy surfaces
Vibrational spectral transitions
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spelling Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+Montes de Oca, JuditValdés, ÁlvaroProsmiti, RitaNoble gas hydrides cationsAdvanced quantum-mechanical simulationsElectronic structure calculationsMachine-learning potential energy surfacesVibrational spectral transitionsThis article belongs to the Special Issue Advances in Computational Spectroscopy, 2nd Edition.Motivated by two of the most unexpected discoveries in recent years—the detection of ArH+ and HeH+ noble gas molecules in the cold, low-pressure regions of the Universe—we investigate [He2H]+ and [Ne2H]+ as potentially detectable species in the interstellar medium, providing new insights into their energetic and spectral properties. These findings are crucial for advancing our understanding of noble gas chemistry in astrophysical environments. To achieve this, we employed a data-driven approach to construct a high-accuracy machine-learning potential energy surface using the reproducing kernel Hilbert space method. Training and testing datasets are generated via high-level CCSD(T)/CBS[56] quantum chemistry computations, followed by a rigorous validation protocol to ensure the reliability of the potential. The ML-PES is then used to compute vibrational states within the MCTDH framework, and assign spectral transitions for the most common isotopologues of these species in the interstellar medium. Our results are compared with previously recorded values, revealing that both cations exhibit a prominent proton-shuttle motion within the infrared spectral range, making them strong candidates for telescopic observation. This study provides a solid computational foundation, based on rigorous, fully quantum treatments, aiming to assist in the identification of these yet unobserved He/Ne hydride cations in astrophysical environments.This work has been supported by the Comunidad de Madrid grant ref: IND2018/TIC-9467, the MCIN grant no. PID2020-114654GB-I00, the CSIC-PEICT Ref: 2024AEP119, the Universidad Nacional de Colombia Hermes code: 63223, and the COST Actions CA21126(NanoSpace) and CA21101(COSY).Peer reviewedMultidisciplinary Digital Publishing InstituteComunidad de MadridAgencia Estatal de Investigación (España)Ministerio de Ciencia, Innovación y Universidades (España)Consejo Superior de Investigaciones Científicas (España)Universidad Nacional de ColombiaEuropean Cooperation in Science and TechnologyMontes de Oca, Judit [0000-0002-3490-0459]Prosmiti, Rita [0000-0002-1557-1549]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2025202520252025info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/391325reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#IND2018/TIC-9467info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-114654GB-I00The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI https://doi.org/10.3390/molecules30112440https://doi.org/10.3390/molecules30112440Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3913252026-05-22T06:33:51Z
dc.title.none.fl_str_mv Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+
title Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+
spellingShingle Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+
Montes de Oca, Judit
Noble gas hydrides cations
Advanced quantum-mechanical simulations
Electronic structure calculations
Machine-learning potential energy surfaces
Vibrational spectral transitions
title_short Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+
title_full Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+
title_fullStr Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+
title_full_unstemmed Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+
title_sort Quantum Data-Driven Modeling of Interactions and Vibrational Spectral Bands in Cationic Light Noble-Gas Hydrides: [He2H]+ and [Ne2H]+
dc.creator.none.fl_str_mv Montes de Oca, Judit
Valdés, Álvaro
Prosmiti, Rita
author Montes de Oca, Judit
author_facet Montes de Oca, Judit
Valdés, Álvaro
Prosmiti, Rita
author_role author
author2 Valdés, Álvaro
Prosmiti, Rita
author2_role author
author
dc.contributor.none.fl_str_mv Comunidad de Madrid
Agencia Estatal de Investigación (España)
Ministerio de Ciencia, Innovación y Universidades (España)
Consejo Superior de Investigaciones Científicas (España)
Universidad Nacional de Colombia
European Cooperation in Science and Technology
Montes de Oca, Judit [0000-0002-3490-0459]
Prosmiti, Rita [0000-0002-1557-1549]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Noble gas hydrides cations
Advanced quantum-mechanical simulations
Electronic structure calculations
Machine-learning potential energy surfaces
Vibrational spectral transitions
topic Noble gas hydrides cations
Advanced quantum-mechanical simulations
Electronic structure calculations
Machine-learning potential energy surfaces
Vibrational spectral transitions
description This article belongs to the Special Issue Advances in Computational Spectroscopy, 2nd Edition.
publishDate 2025
dc.date.none.fl_str_mv 2025
2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/391325
url http://hdl.handle.net/10261/391325
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
IND2018/TIC-9467
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-114654GB-I00
The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI https://doi.org/10.3390/molecules30112440
https://doi.org/10.3390/molecules30112440
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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