Please use this identifier to cite or link to this item:
|Title:||Theoretical study of actinide monocarbides (ThC, UC, PuC, AmC)|
|Authors:||POGANY Peter; KOVACS ATTILA; VISSCHER Lucas; KONINGS Rudy|
|Citation:||JOURNAL OF CHEMICAL PHYSICS vol. 145 no. 24 p. 244310|
|Publisher:||AMER INST PHYSICS|
|Type:||Articles in periodicals and books|
|Abstract:||A study of four representative actinide monocarbides, ThC, UC, PuC, and AmC, has been performed with relativistic quantum chemical calculations. The two applied methods were multireference complete active space second-order perturbation theory (CASPT2) including the Douglas-Kroll-Hess Hamiltonian with all-electron basis sets and density functional theory with the B3LYP exchange-correlation functional in conjunction with relativistic pseudopotentials. Beside the ground electronic states, the excited states up to 17 000 cm−1 have been determined. The molecular properties explored included the ground-state geometries, bonding properties, and the electronic absorption spectra. According to the occupation of the bonding orbitals, the calculated electronic states were classified into three groups, each leading to a characteristic bond distance range for the equilibrium geometry. The ground states of ThC, UC, and PuC have two doubly occupied π orbitals resulting in short bond distances between 1.8 and 2.0 Å, whereas the ground state of AmC has significant occupation of the antibonding orbitals, causing a bond distance of 2.15 Å.|
|JRC Directorate:||Nuclear Safety and Security|
Files in This Item:
There are no files associated with this item.
Items in repository are protected by copyright, with all rights reserved, unless otherwise indicated.