Electronic structure of mixed caesium actinide oxides Cs2AnO4 (An = U, Np, Pu, Am)

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.

KOVACS Attila; 

2018-01-05

ELSEVIER SCIENCE BV

JRC107735

0009-2614,   

https://publications.jrc.ec.europa.eu/repository/handle/JRC107735,   

10.1016/j.cplett.2017.12.030,