Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study
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.
Main Authors
Format
Articles
Research article
Published
2020
Series
Subjects
Publication in research information system
Publisher
Elsevier
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-202101151121Use this for linking
Review status
Peer reviewed
ISSN
0009-2614
DOI
https://doi.org/10.1016/j.cplett.2019.137083
Language
English
Published in
Chemical Physics Letters
Citation
- 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
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Additional information about funding
Matrix 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.
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