Some uranium (U(VI) and U(V)) triatomic molecules and cations with the general formula XUY (X,Y= C,N,O) and a charge varying from 0 to +2 have been studied using multiconfigurational second-order perturbation theory (CASSCF/CASPT2) and Density Functional Theory (DFT). Geometry optimizations and infrared harmonic frequency calculations have been carried out and a comparison with available experimental data has been performed. This study shows that CASSCF/CASPT2 is capable of handling actinide systems, where multiconfiguratioanl and relativistic effects are essential.
Bibliographical noteFunding Information:
This work was partially supported by Ministero dell'Università e della Ricerca Scientifica, (MURST), and the Swedish Natural Science Research council (NFR). The authors thank Professor Lester Andrews for inspiring the project and for useful discussions.