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

Ahokas, Jussi
Lundell, Jan

Publication details

All authors or editors: Cukras, Janusz; Ahokas, Jussi M.E.; Lundell, Jan

Journal or series: Chemical Physics Letters

ISSN: 0009-2614

eISSN: 1873-4448

Publication year: 2020

Volume: 741

Article number: 137083

Publisher: Elsevier

Publication country: Netherlands

Publication language: English

DOI: https://doi.org/10.1016/j.cplett.2019.137083

Publication open access: Not 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.

Keywords: noble gases; xenon; hydrides; oscillations; infrared radiation; spectroscopy; computational chemistry