title: Relativistic density functional theory modeling of plutonium and americium higher oxide molecules.
abstract: The results of electronic structure modeling of plutonium and americium higher oxide molecules (actinide oxidation states VI through VIII) by two-component relativistic density functional theory are presented. Ground-state equilibrium molecular structures, main features of charge distributions, and energetics of AnO3, AnO4, An2On (An=Pu, Am), and PuAmOn, n = 6-8, are determined. In all cases, molecular geometries of americium and mixed plutonium-americium oxides are similar to those of the corresponding plutonium compounds, though chemical bonding in americium oxides is markedly weaker. Relatively high stability of the mixed heptoxide PuAmO7 is noticed; the Pu(VIII) and especially Am(VIII) oxides are expected to be unstable.
authors.affiliation: NRC Kurchatov Institute, 1 Kurchatov sq., Moscow 123182, Russia. azaitsevskii@pnpi.spb.ru
authors.forename: Andréi
authors.initials: A
authors.lastname: Zaitsevskii
authors.forename: Nikolai S
authors.initials: NS
authors.lastname: Mosyagin
authors.forename: Anatoly V
authors.initials: AV
authors.lastname: Titov
authors.forename: Yuri M
authors.initials: YM
authors.lastname: Kiselev