European Commission, Joint Research Centre, Institute for Transuranium Elements, P.O. Box 2340, 76125 Karlsruhe, Germany.
Inorg Chem. 2012 Apr 16;51(8):4841-9. doi: 10.1021/ic300275y. Epub 2012 Apr 3.
In the present study we evaluated trends in the bond distances and dissociation enthalpies of actinide oxides AnO and AnO(2) (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(2) (An = Np, Pu, Bk-Lr) species, while for the remaining AnO(2) 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.
在本研究中，我们根据使用密度泛函理论结合相对论小核赝势获得的一致计算数据，评估了锕系元素氧化物 AnO 和 AnO(2)（An = Th-Lr）的键距和离解焓的趋势。计算了 AnO（An = Th-Lr）和 AnO(2)（An = Np、Pu、Bk-Lr）物种，而对于其余的 AnO(2) 物种，则利用了最近的文献数据（Theor. Chem. Acc. 2011, 129, 657）。最重要的计算性质包括几何形状、振动频率、离解焓和几个激发电子态。这些锕系元素晚期氧化物（An = Bk-No）的分子性质是首次在这里报告的。我们对键距、共价键性质和离解焓进行了详细分析。
