On the Molecular Structure of Uranium Dicarbide: T-Shape versus Linear Isomers

A theoretical study of the molecular structure of uranium dicarbide has been carried out employing DFT, coupled cluster, and multiconfigurational methods. A triangular species, corresponding to a 5A2 electronic state, has been found to be the most stable UC2 species. A triplet linear CUC species, which has been observed in recent infrared spectroscopy experiments, lies much higher in energy. A topological analysis of the electronic density has also been carried out. The triangular species is shown to be in fact a T-shape structure with a U–C interaction which can be considered to be a closed-shell interaction.