Electronic structure and spectroscopic properties of mixed sodium actinide oxides Na2AnO4 (An = U, Np, Pu, Am)

Multireference relativistic post-HF and DFT calculations have been performed on four Na2AnO4 (An = U, Np, Pu, Am) molecules. Beyond the electronic characteristics of the ground and excited electronic states, the molecular geometries and vibrational frequencies have been determined.

KOVACS Attila; 

2017-01-18

ELSEVIER SCIENCE BV

JRC102376

0022-2860,   

http://dx.doi.org/10.1016/j.molstruc.2016.09.065,    https://publications.jrc.ec.europa.eu/repository/handle/JRC102376,   

10.1016/j.molstruc.2016.09.065,