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


Cukras, Janusz; Ahokas, Jussi M.E.; Lundell, Jan (2020). Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study. Chemical Physics Letters, 741, 137083. DOI: 10.1016/j.cplett.2019.137083


JYU authors or editors


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

Open Access: Publication channel is not openly available


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

Free keywords: Xenon; noble gas; hydride; computational chemistry; anharmonicity; infrared spectrum; vibrational spectroscopy; matrix isolation


Contributing organizations


Ministry reporting: Yes

Reporting Year: 2020

Preliminary JUFO rating: 1


Last updated on 2020-09-07 at 23:08