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• W2131705378 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." @default.
• W2131705378 created "2016-06-24" @default.
• W2131705378 creator A5021905321 @default.
• W2131705378 creator A5085859620 @default.
• W2131705378 date "2000-12-01" @default.
• W2131705378 modified "2023-09-27" @default.
• W2131705378 title "Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study" @default.
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• W2131705378 doi "https://doi.org/10.1016/s0009-2614(00)01218-5" @default.
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