Vibrational spectrum of HXeSH revisited: Combined computational and experimental study.

• Vibrational spectrum of HXeSH has been studied experimentally and computationally. • New vibrational mode assignments were done for HXeSH. • HXeSH exhibits large anharmonic effects. 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. [ABSTRACT FROM AUTHOR]