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Theoretical Study of Bond Distances and Dissociation Energies of Actinide Oxides AnO and AnO2
journal contribution
posted on 2012-04-16, 00:00 authored by Attila Kovács, Peter Pogány, Rudy J. M. KoningsIn the present study we evaluated trends in the bond
distances
and dissociation enthalpies of actinide oxides AnO and AnO2 (An = Th–Lr) on the basis of consistent computed data obtained
by using density functional theory in conjunction with relativistic
small-core pseudopotentials. Computations were carried out on AnO
(An = Th–Lr) and AnO2 (An = Np, Pu, Bk–Lr)
species, while for the remaining AnO2 species recent literature
data (Theor. Chem. Acc. 2011, 129, 657) were utilized. The most important computed properties
include the geometries, vibrational frequencies, dissociation enthalpies,
and several excited electronic states. These molecular properties
of the late actinide oxides (An = Bk–No) are reported here
for the first time. We present detailed analyses of the bond distances,
covalent bonding properties, and dissociation enthalpies.