Author/Authors :
Valérie Vallet، نويسنده , , Bernd Schimmelpfennig، نويسنده , , Laurent Maron، نويسنده , , Christian Teichteil، نويسنده , , Thierry Leininger، نويسنده , , Odd Gropen، نويسنده , , Ingmar Grenthe and Mamoun Muhammed، نويسنده , , Ulf Wahlgren، نويسنده ,
Abstract :
We present in this paper a systematic investigation of the accuracy of different theoretical approaches to uranyl reduction. All-electron and RECP results are compared at the SCF and different correlated levels, including density functional methods. The comparison is done for geometries and reaction energies. The influence of spin-orbit interaction on energies is also investigated.
