Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 5615-5624 |
| Seitenumfang | 10 |
| Fachzeitschrift | Physical Chemistry Chemical Physics |
| Jahrgang | 22 |
| Ausgabenummer | 10 |
| Frühes Online-Datum | 20 Feb. 2020 |
| Publikationsstatus | Veröffentlicht - 14 März 2020 |
Abstract
We report a benchmark-quality equilibrium-like structure of the Xe⋯OCS complex, obtained from microwave spectroscopy. The experiments are supported by a wide array of highly accurate calculations, expanding the analysis to the complexes of He, Ne, Ar, Kr, Xe, and Hg with OCS. We investigate the trends in the structures and binding energies of the complexes. The assumption that the structure of the monomers does not change significantly upon forming a weakly bound complex is also tested. An attempt at reproducing the r(2)m structure of the Xe⋯OCS complex with correlated wavefunction theory is made, highlighting the importance of relativistic effects, large basis sets, and inclusion of diffuse functions in extrapolation recipes.
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in: Physical Chemistry Chemical Physics, Jahrgang 22, Nr. 10, 14.03.2020, S. 5615-5624.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Xe⋯OCS
T2 - Relatively straightforward?
AU - Kraus, Peter
AU - Obenchain, Daniel A.
AU - Herbers, Sven
AU - Wachsmuth, Dennis
AU - Frank, Irmgard
AU - Grabow, Jens Uwe
N1 - Funding Information: This work was carried out on the Leibniz Universität Hannover compute cluster, which is funded by the Leibniz Universität Hannover, the Lower Saxony Ministry of Science and Culture (NI MWK) and the German Research Association (DFG). PK would like to thank Susi Lehtola for his helpful comments.
PY - 2020/3/14
Y1 - 2020/3/14
N2 - We report a benchmark-quality equilibrium-like structure of the Xe⋯OCS complex, obtained from microwave spectroscopy. The experiments are supported by a wide array of highly accurate calculations, expanding the analysis to the complexes of He, Ne, Ar, Kr, Xe, and Hg with OCS. We investigate the trends in the structures and binding energies of the complexes. The assumption that the structure of the monomers does not change significantly upon forming a weakly bound complex is also tested. An attempt at reproducing the r(2)m structure of the Xe⋯OCS complex with correlated wavefunction theory is made, highlighting the importance of relativistic effects, large basis sets, and inclusion of diffuse functions in extrapolation recipes.
AB - We report a benchmark-quality equilibrium-like structure of the Xe⋯OCS complex, obtained from microwave spectroscopy. The experiments are supported by a wide array of highly accurate calculations, expanding the analysis to the complexes of He, Ne, Ar, Kr, Xe, and Hg with OCS. We investigate the trends in the structures and binding energies of the complexes. The assumption that the structure of the monomers does not change significantly upon forming a weakly bound complex is also tested. An attempt at reproducing the r(2)m structure of the Xe⋯OCS complex with correlated wavefunction theory is made, highlighting the importance of relativistic effects, large basis sets, and inclusion of diffuse functions in extrapolation recipes.
UR - http://www.scopus.com/inward/record.url?scp=85081727289&partnerID=8YFLogxK
U2 - 10.1039/d0cp00334d
DO - 10.1039/d0cp00334d
M3 - Article
C2 - 32101224
AN - SCOPUS:85081727289
VL - 22
SP - 5615
EP - 5624
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 10
ER -