6533b857fe1ef96bd12b459f
RESEARCH PRODUCT
Vibrational Spectrum of HXeSH revisited : Combined computational and experimental study
Jussi AhokasJanusz CukrasJan Lundellsubject
noble gasXenonInfraredspektroskopiaGeneral Physics and AstronomyInfrared spectroscopyksenonhydride02 engineering and technology010402 general chemistry01 natural sciencesMolecular physicsMatrix (mathematics)värähtelytinfrapunasäteilyMoleculePhysical and Theoretical ChemistryPhysics::Chemical PhysicsPhysicsBasis (linear algebra)anharmonicityAnharmonicityMatrix isolationmatrix isolationjalokaasut021001 nanoscience & nanotechnologylaskennallinen kemiacomputational chemistryvibrational spectroscopy0104 chemical sciencesinfrared spectrumYield (chemistry)hydridit0210 nano-technologydescription
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. peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-02-01 |