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dc.contributor.authorCukras, Janusz
dc.contributor.authorAhokas, Jussi M.E.
dc.contributor.authorLundell, Jan
dc.date.accessioned2021-01-15T06:34:52Z
dc.date.available2021-01-15T06:34:52Z
dc.date.issued2020
dc.identifier.citationCukras, J., Ahokas, J. M., & Lundell, J. (2020). Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study. <i>Chemical Physics Letters</i>, <i>741</i>, Article 137083. <a href="https://doi.org/10.1016/j.cplett.2019.137083" target="_blank">https://doi.org/10.1016/j.cplett.2019.137083</a>
dc.identifier.otherCONVID_33981243
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/73645
dc.description.abstractVibrational spectrum of HXeSH embedded in low-temperature matrix is experimentally studied. To support the spectrum interpretation, anharmonic vibrational analysis is performed using different models and basis sets and the data is compared with previous experimental and theoretical analyses. Computations of overtones and combination modes allowed for new band assignments. The HXeSH molecule exhibits high anharmonicity similarly as other molecules from the noble-gas hydride family. Comparison of the employed computational methods shows once again that the modelling of the noble-gas compounds faces theoretical challenges to yield quantitatively reliable results.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofseriesChemical Physics Letters
dc.rightsCC BY-NC-ND 4.0
dc.subject.otherXenon
dc.subject.othernoble gas
dc.subject.otherhydride
dc.subject.othercomputational chemistry
dc.subject.otheranharmonicity
dc.subject.otherinfrared spectrum
dc.subject.othervibrational spectroscopy
dc.subject.othermatrix isolation
dc.titleVibrational Spectrum of HXeSH revisited : Combined computational and experimental study
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202101151121
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineKemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineChemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.contributor.oppiainePhysical Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn0009-2614
dc.relation.volume741
dc.type.versionacceptedVersion
dc.rights.copyright© 2020 Elsevier B.V. All rights reserved.
dc.rights.accesslevelopenAccessfi
dc.subject.ysojalokaasut
dc.subject.ysolaskennallinen kemia
dc.subject.ysoksenon
dc.subject.ysoinfrapunasäteily
dc.subject.ysospektroskopia
dc.subject.ysovärähtelyt
dc.subject.ysohydridit
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p5134
jyx.subject.urihttp://www.yso.fi/onto/yso/p23053
jyx.subject.urihttp://www.yso.fi/onto/yso/p17757
jyx.subject.urihttp://www.yso.fi/onto/yso/p7126
jyx.subject.urihttp://www.yso.fi/onto/yso/p10176
jyx.subject.urihttp://www.yso.fi/onto/yso/p708
jyx.subject.urihttp://www.yso.fi/onto/yso/p15466
dc.rights.urlhttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.relation.doi10.1016/j.cplett.2019.137083
jyx.fundinginformationMatrix isolation facilities both at Jyväskylä and Helsinki Universities were used to obtain the experimental data in this work. The IT Centre for Science (CSC, Espoo, Finland) is acknowledged for the computational work done in Jyväskylä. The computational work in Warsaw was funded by the National Science Centre (Poland) grant No. 2011/03/D/ST4/01341 and the Interdisciplinary Centre for Mathematical and Computational Modelling of the University of Warsaw grant No. G56–12. J.L. gratefully acknowledges the University of Jyväskylä sabbatical grant system that made this work possible during research visits to the Department of Chemistry, University of Warsaw, Poland in 2018.
dc.type.okmA1


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