Title of article
Reduction of uranyl by hydrogen: an ab initio study Original Research Article
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 ,
Issue Information
هفته نامه با شماره پیاپی سال 1999
Pages
9
From page
185
To page
193
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.
Journal title
Chemical Physics
Serial Year
1999
Journal title
Chemical Physics
Record number
1055720
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