Molecular anions of uranium fluorides and oxides: First principle based relativistic calculations |
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| Authors: | A. V. Zaitsevskii |
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| Affiliation: | 1. National Research Centre Kurchatov Institute, pl. Akad. Kurchatova 1, Moscow, 123182, Russia
2. Petersburg Nuclear Physics Institute, Orlova roshcha 1, Gatchina, Leningrad oblast, 188300, Russia
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| Abstract: | Structures and energetics of the molecular anions UF 6 ? , UF5/?, UF4/?, UO3/t-, and UO2/t- were calculated using the density functional theory within the framework of the precision two-component relativistic pseudopotential model. Differences in the structures of the ions and the corresponding neutral molecules were analyzed, and the adiabatic electron affinities of these molecules were estimated. |
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