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/content/aip/journal/jcp/133/4/10.1063/1.3463797
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/content/aip/journal/jcp/133/4/10.1063/1.3463797
2010-07-30
2016-12-04

Abstract

We have calculated the nuclear volume term of the isotope fractionation coefficient between isotope pairs by considering the effect of ligand coordination in a U(IV)–U(VI) reaction system. The reactants were modeled as and for U(VI), and for U(IV). We adopted the Dirac–Coulomb Hartree–Fock method with the Gaussian-type finite nucleus model. The result obtained was at 308 K, while the experimentally estimated value of is 0.002 24. We also discuss how the ligand affects the value of , especially for the various structures of different compounds, and different ligands within the halogen ion series (F, Cl, and Br).

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