On the molecular structure of uranium dicarbide: T-shape versus linear isomers

M Fernanda Zalazar; Víctor M Rayón; Antonio Largo

doi:10.1021/jp210300y

On the molecular structure of uranium dicarbide: T-shape versus linear isomers

J Phys Chem A. 2012 Mar 22;116(11):2972-7. doi: 10.1021/jp210300y. Epub 2012 Mar 8.

Authors

M Fernanda Zalazar¹, Víctor M Rayón, Antonio Largo

Affiliation

¹ Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid, Spain. mfzalazar@conicet.gov.ar

PMID: 22369575
DOI: 10.1021/jp210300y

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.