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Issue 19, 2014
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Structures and stability of AnO4 isomers, An = Pu, Am, and Cm: a relativistic density functional study

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Abstract

Equilibrium structures and energetics of various isomers of molecules with stoichiometry An·4O (An = Pu, Am, and Cm) are studied through electronic structure calculations at the relativistic density functional theory level in the frame of an accurate small-core pseudopotential model. In all cases, the global minima of the An·4O potential energy surfaces correspond to dioxo-superoxido-like species, [AnO2](O2). The stability of the “true” oxides AnO4 decreases from Pu to Cm, whereas the isomers with two O2 groups become relatively more stable. Correlation between the formal oxidation states and the Bader net charges of actinide atoms is discussed. Structural parameters, vibrational frequencies and charge and spin magnetization density distributions are analyzed in order to characterize the different isomers in chemical terms. Decrease of the An oxidation states along the An series is evident.

Graphical abstract: Structures and stability of AnO4 isomers, An = Pu, Am, and Cm: a relativistic density functional study

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Publication details

The article was received on 17 Jan 2014, accepted on 25 Mar 2014 and first published on 26 Mar 2014


Article type: Paper
DOI: 10.1039/C4CP00235K
Citation: Phys. Chem. Chem. Phys., 2014,16, 8997-9001
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    Structures and stability of AnO4 isomers, An = Pu, Am, and Cm: a relativistic density functional study

    A. Zaitsevskii and W. H. E. Schwarz, Phys. Chem. Chem. Phys., 2014, 16, 8997
    DOI: 10.1039/C4CP00235K

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