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Xe···OCS: Relatively Straightforward?

preprint
submitted on 08.01.2020 and posted on 10.01.2020 by Peter Kraus, Daniel A. Obenchain, Sven Herbers, Dennis Wachsmuth, Irmgard Frank, Jens-Uwe Grabow
The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.

History

Email Address of Submitting Author

peter.kraus@theochem.uni-hannover.de

Institution

Leibniz Universität Hannover

Country

Germany

ORCID For Submitting Author

0000-0002-4359-5003

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Submitted version.

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in Physical Chemistry Chemical Physics

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