A1 Journal article (refereed)
Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study (2020)

Cukras, J., Ahokas, J. M., & Lundell, J. (2020). Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study. Chemical Physics Letters, 741, Article 137083. https://doi.org/10.1016/j.cplett.2019.137083

JYU authors or editors

Publication details

All authors or editorsCukras, Janusz; Ahokas, Jussi M.E.; Lundell, Jan

Journal or seriesChemical Physics Letters



Publication year2020


Article number137083


Publication countryNetherlands

Publication languageEnglish


Publication open accessNot open

Publication channel open access

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/73645


Vibrational 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.

Keywordsnoble gasesxenonhydridesoscillationsinfrared radiationspectroscopycomputational chemistry

Free keywordsXenon; noble gas; hydride; computational chemistry; anharmonicity; infrared spectrum; vibrational spectroscopy; matrix isolation

Contributing organizations

Ministry reportingYes

Reporting Year2020

JUFO rating1

Last updated on 2024-03-04 at 21:16