Reduction of uranyl by hydrogen: an ab initio study
作者： Valérie Vallet , Bernd Schimmelpfennig , Laurent Maron , Christian Teichteil , Thierry Leininger
DOI: 10.1016/S0301-0104(99)00112-3
关键词: Computational chemistry 、 Reduction (complexity) 、 Uranyl 、 Chemistry 、 Hydrogen 、 Functional methods 、 Ab initio
摘要: Abstract We present in this paper a systematic investigation of the accuracy different theoretical approaches to uranyl reduction. All-electron and RECP results are compared at SCF correlated levels, including density functional methods. The comparison is done for geometries reaction energies. influence spin-orbit interaction on energies also investigated.
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