Radiochemistry

, Volume 55, Issue 4, pp 353–356

Molecular anions of uranium fluorides and oxides: First principle based relativistic calculations

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Abstract

Structures and energetics of the molecular anions UF6, 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.

Keywords

molecular anions uranium fluorides and oxides electron affinity relativistic pseudopotentials density functional theory 

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Copyright information

© Pleiades Publishing, Ltd. 2013

Authors and Affiliations

  1. 1.National Research Centre Kurchatov InstituteMoscowRussia
  2. 2.Petersburg Nuclear Physics InstituteGatchina, Leningrad oblastRussia

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