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,
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