Electronic structure theory to decipher the chemical bonding in actinide systems

Jean-Pierre Dognon (1)

1 LSDRM - Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)

The chemical bonding in actinide compounds is usually analysed by inspecting the shape and the occupation of the orbitals or by calculating bond orders which are based on orbital overlap and occupation numbers. However, this may not give a definite answer because the choice of the partitioning method may strongly influence the result possibly leading to qualitatively different answers. In this review, we summarized the state-of-the-art of methods dedicated to the theoretical characterisation of bonding including charge, orbital, quantum chemical topology and energy decomposition analyses. This review is not exhaustive but aims to highlight some of the ways opened up by recent methodological developments. Various examples have been chosen to illustrate this progress.

Mots clés: bonding analysis; energy decomposition analysis; f-elements; actinide complexes; molecular wave function analysis; quantum chemical topology

Domaines: Matériaux

Jean-Pierre Dognon. Electronic structure theory to decipher the chemical bonding in actinide systems. Coordination Chemistry Reviews, 2017, 344, pp.150-162. ⟨10.1016/j.ccr.2017.02.003⟩. ⟨cea-01465759⟩