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Title

Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study

Authors
Roos, Björn O.
Published in Chemical Physics Letters. 2000, vol. 331, no. 2-4, p. 229-234
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.
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Research group Groupe Gagliardi
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GAGLIARDI, Laura, ROOS, Björn O. Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study. In: Chemical Physics Letters, 2000, vol. 331, n° 2-4, p. 229-234. https://archive-ouverte.unige.ch/unige:3733

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Deposited on : 2009-10-06

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