Theoretical Study of Bond Distances and Dissociation Energies of Actinide Oxides AnO and AnO<sub>2</sub>
2012-04-16T00:00:00Z (GMT) by
In the present study we evaluated trends in the bond distances and dissociation enthalpies of actinide oxides AnO and AnO<sub>2</sub> (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 AnO<sub>2</sub> (An = Np, Pu, Bk–Lr) species, while for the remaining AnO<sub>2</sub> species recent literature data (<i>Theor. Chem. Acc.</i> <b>2011</b>, <i>129</i>, 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.