Abstract
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.
Original language | English (US) |
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Pages (from-to) | 229-234 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 331 |
Issue number | 2-4 |
DOIs | |
State | Published - Dec 1 2000 |
Bibliographical note
Funding 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.