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|Title:||Electronic structure of mixed caesium actinide oxides Cs2AnO4 (An = U, Np, Pu, Am)|
|Citation:||CHEMICAL PHYSICS LETTERS vol. 692 p. 202-207|
|Publisher:||ELSEVIER SCIENCE BV|
|Type:||Articles in periodicals and books|
|Abstract:||Relativistic multireference CASSCF/CASPT2 calculations have been performed on the mixed caesium actinide oxide molecules Cs2AnO4 with An = U, Np, Pu and Am. Probing the lowest-energy spin multiplicities the spin-orbit-free (SF) ground and low-energy excited states have been evaluated and characterised. After optimizing the molecular geometries of the SF ground states further calculations have been performed taking into account spin-orbit (SO) coupling. The SO ground and vertical low-lying excide states have been characterised.|
|JRC Directorate:||Nuclear Safety and Security|
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