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

ISSN0009-2614

eISSN1873-4448

Publication year2020

Volume741

Article number137083

PublisherElsevier

Publication countryNetherlands

Publication languageEnglish

DOIhttps://doi.org/10.1016/j.cplett.2019.137083

Publication open accessNot open

Publication channel open access

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


Abstract

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