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Theoretical Studies of the Electronic Structure of Compounds of the Actinide Elements

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The Chemistry of the Actinide and Transactinide Elements

Abstract

In this chapter, we will present an overview of the theoretical and computational developments that have increased our understanding of the electronic structure of actinide–containing molecules and ions. The application of modern electronic structure methodologies to actinide systems remains one of the great challenges in quantum chemistry; indeed, as will be discussed below, there is no other portion of the periodic table that leads to the confluence of complexity with respect to the calculation of ground– and excited–state energies, bonding descriptions, and molecular properties. But there is also no place in the periodic table in which effective computational modeling of electronic structure can be more useful. The difficulties in creating, isolating, and handling many of the actinide elements provide an opportunity for computational chemistry to be an unusually important partner in developing the chemistry of these elements.

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  1. Argonne National Laboratory, Argonne, Illinois, USA

    Lester R. Morss

  2. Lawrence Berkeley National Laboratory, Berkeley, California, USA

    Norman M. Edelstein

  3. University of Liège, Berkeley, Liège, Belgium

    Jean Fuger

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Kaltsoyannis, N., Hay, P.J., Li, J., Blaudeau, JP., Bursten, B.E. (2010). Theoretical Studies of the Electronic Structure of Compounds of the Actinide Elements. In: Morss, L.R., Edelstein, N.M., Fuger, J. (eds) The Chemistry of the Actinide and Transactinide Elements. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0211-0_17

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