Vibrational spectrum of HXeSH revisited: Combined computational and experimental study

被引：0
作者：
Cukras, Janusz [1 ]
Ahokas, Jussi M. E. [2 ,3 ]
Lundell, Jan [3 ]
机构：
[1] Univ Warsaw, Dept Chem, Ul Pasteura 1, PL-02093 Warsaw, Poland
[2] Univ Jyvaskyla, NanoSci Ctr, POB 35, Jyvaskyla 40014, Finland
[3] Univ Jyvaskyla, Dept Chem, POB 35, Jyvaskyla 40014, Finland
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 741卷
关键词：
Xenon; Noble gas; Hydride; Computational chemistry; Anharmonicity; Infrared spectrum; Vibrational spectroscopy; Matrix isolation; CHARGE-TRANSFER MOLECULES; NEUTRAL RARE-GAS; SOLID MATRICES; WAVE-FUNCTIONS; XENON; SPECTROSCOPY; H2S; WATER; KR; XE;
D O I：
10.1016/j.cplett.2019.137083
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页数：6
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