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Open Access Publications from the University of California

Energy-Degeneracy-Driven Covalency in Actinide Bonding.

  • Author(s): Su, Jing
  • Batista, Enrique R
  • Boland, Kevin S
  • Bone, Sharon E
  • Bradley, Joseph A
  • Cary, Samantha K
  • Clark, David L
  • Conradson, Steven D
  • Ditter, Alex S
  • Kaltsoyannis, Nikolas
  • Keith, Jason M
  • Kerridge, Andrew
  • Kozimor, Stosh A
  • Löble, Matthias W
  • Martin, Richard L
  • Minasian, Stefan G
  • Mocko, Veronika
  • La Pierre, Henry S
  • Seidler, Gerald T
  • Shuh, David K
  • Wilkerson, Marianne P
  • Wolfsberg, Laura E
  • Yang, Ping
  • et al.

Evaluating the nature of chemical bonding for actinide elements represents one of the most important and long-standing problems in actinide science. We directly address this challenge and contribute a Cl K-edge X-ray absorption spectroscopy and relativistic density functional theory study that quantitatively evaluates An-Cl covalency in AnCl62- (AnIV = Th, U, Np, Pu). The results showed significant mixing between Cl 3p- and AnIV 5f- and 6d-orbitals (t1u*/t2u* and t2 g*/eg *), with the 6d-orbitals showing more pronounced covalent bonding than the 5f-orbitals. Moving from Th to U, Np, and Pu markedly changed the amount of M-Cl orbital mixing, such that AnIV 6d - and Cl 3p-mixing decreased and metal 5f - and Cl 3p-orbital mixing increased across this series.

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