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Xe···OCS: Relatively Straightforward?
preprintsubmitted on 08.01.2020, 22:12 and posted on 10.01.2020, 08:38 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.
Read the published paper
in Physical Chemistry Chemical Physics