title: On the molecular structure of uranium dicarbide: T-shape versus linear isomers.
abstract: 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 (5)A(2) electronic state, has been found to be the most stable UC(2) 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.
authors.affiliation: Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid, Spain. mfzalazar@conicet.gov.ar
authors.forename: M Fernanda
authors.initials: MF
authors.lastname: Zalazar
authors.forename: Víctor M
authors.initials: VM
authors.lastname: Rayón
authors.forename: Antonio
authors.initials: A
authors.lastname: Largo