Study of Actinides by Relativistic Coupled Cluster Methods

Ephraim Eliav and Uzi Kaldor School of Chemistry, Tel Aviv University 

This chapter will mostly address high-accuracy calculations of actinide systems. Lanthanide systems, where the broader availability of experimental data provides more extensive checks of computed properties, will also be discussed. Predictions for the eka-actinide atoms E121 (eka-Ac) and E122 (eka-Th) will also be presented. 

Actinide elements and their compounds have become the subject of intensive research in recent years (see the reviews [1-3]). In technology, interest is stimulated by the role of these elements in nuclear fuel and waste products, as well as the development of the actinide-organometallic chemical industry. In basic physics, actinide ions are prime candidates for observing parity non-conservation effects, which may reveal possible inconsistencies of the Standard Model [4]. It is interesting to note that actinides may have been involved in the creation of life on our planet [5], In spite of recent progress, many spectroscopic and other physical properties of actinides are still unknown, or known with very low accuracy, due in part to the relative scarcity, toxicity, and radioactivity of these elements. 

Computational Methods in Lanthanide and Actinide Chemistry, First Edition. Edited by Michael Dolg. 

The methods used, including the relativistic equations, the FSCC scheme, and the intermediate Hamiltonian approach, are described in Section 2.2. The following section lists representative applications of the methodology to actinide atoms and molecules, demonstrating the level of accuracy achieved where comparison with experiment is available, as well as predictions that can be made for the properties still not experimentally available. The final section provides a summary. 

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Study of Actinides by Relativistic Coupled Cluster Methods... 

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