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, wh...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (11), p.2972-2977
Hauptverfasser:	Zalazar, M. Fernanda, Rayón, Víctor M, Largo, Antonio
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Coupling (molecular) Density Electronics Infrared spectroscopy Isomers Molecular structure Uranium
Online-Zugang:	Volltext
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