Abstract
The chemistry of the actinide elements continues to present challenges to both experimental and theoretical chemists. Actinide compounds have been found to possess a diversity of structures and reactivities that are not only extensions of but significant additions to those recognized for the transition metal elements.1 From a theoretical perspective, the number of electrons and the importance of relativistic corrections in actinide systems pose several problems: theoretical rigor is more difficult to maintain, calculations are more computationally demanding, and results are more difficult to interpret than those obtained from non-relativistic calculations. Nonetheless, significant advances have been made in the application of molecular electronic structure methods to actinide compounds. Local density functional (LDF) methods in particular have several features that make them attractive for the study of heavy element structure and bonding. We present here a brief description of a computational scheme that employs the LDF formalism to address questions in actinide electronic structure and then demonstrate its application to one system in particular: three-coordinate actinide(III) compounds.
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Schneider, W.F., Strittmatter, R.J., Bursten, B.E., Ellis, D.E. (1991). Relativistic DV-Xα Studies of Three-Coordinate Actinide Complexes. In: Labanowski, J.K., Andzelm, J.W. (eds) Density Functional Methods in Chemistry. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-3136-3_16
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