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The molecular structure of and interconversion tunneling in the argon-cis-1,2-difluoroethylene complex

Marshall, Mark D. (Department of Chemistry, Amherst College)

Guided by ab initio predictions, the structure of the gas-phase complex formed between cis-1,2-difluoroethylene and an argon atom in a pulsed molecular jet is determined using microwave spectroscopy in the 5.7–21.5 GHz region of the spectrum. This is a non-planar, symmetric species, with the argon atom located in the FCCF cavity of the difluoroethylene. The transitions in the microwave spectrum are observed to be split by an interconversion tunneling motion between the two equivalent configurations for the complex with the argon atom located either above or below the difluoroethylene molecular plane. Both one- and two-dimensional discrete variable representation calculations of the tunneling splitting using the ab initio interaction potential for the complex suggest that the barrier to interconversion is overestimated by theory.