Theoretical Study of Bond Distances and Dissociation Energies of Actinide Oxides AnO and AnO2

In 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.