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 |
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| container_issue | 11 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
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| creator | Zalazar, M. Fernanda Rayón, Víctor M Largo, Antonio |
| description | 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. |
| doi_str_mv | 10.1021/jp210300y |
| format | Article |
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| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (11), p.2972-2977 |
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| source | ACS Publications |
| subjects | Clusters Coupling (molecular) Density Electronics Infrared spectroscopy Isomers Molecular structure Uranium |
| title | On the Molecular Structure of Uranium Dicarbide: T-Shape versus Linear Isomers |
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