Xe···OCS: Relatively Straightforward?

10 January 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

Xenon
non-covalent interactions
weakly-bound complex

Supplementary materials

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