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

ZALAZAR, M. FERNANDA; RAYON, VICTOR M.; LARGO, ANTONIO

JOURNAL OF PHYSICAL CHEMISTRY A

AMER CHEMICAL SOC

Año: 2012 vol. 116 p. 2972 - 2977

1089-5639

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.