Relativistic Four-Component Quantum Chemical Studies on Actinide Dimers

该项目涉及选定的锕系二聚体分子，U2，Pu2和Am2的量子化学研究，目的是深入了解锕系化学基本单元的分子键合和电子结构。要做到这一点，狭义相对论和电子相关性必须严格对待，并在同一个基础上。我们应用大尺度相对论四分量多组态自洽场和多参考组态相互作用方法，满足这些要求，并已特别发展为小的重元素分子的详细研究。要获得的信息包括地面和激发电子状态和准确的光谱特性，如平衡键长，离解和激发能的表征。超越应用研究，我们将进一步改进的方法，通过实施并行性和线性对称性，以及电子跃迁时刻与正在进行的实验研究锕系二聚体的直接合作。

The project concerns the quantum-chemical study of selected actinide dimer molecules, U2, Pu2, and Am2, with the aim of gaining a profound understanding of the molecular bonding and the electronic structure of basic ¿units¿ of actinide chemistry. To achieve this, special relativity and electron correlation must be treated with rigor and on the same footing. We apply large-scale relativistic four-component multi-configuration self-consistent-field and multi-reference configuration interaction methods which fulfill these requirements and have been developed particularly for the detailed study of small heavy-element molecules. The information to be obtained covers the characterization of ground and excited electronic states and accurate spectroscopic properties such as equilibrium bond lengths, dissociation and excitation energies. Going beyond the applied studies, we will further improve the methods by implementing parallelism and linear symmetry as well as electronic transition moments for direct cooperation with ongoing experimental investigations on actinide dimers.