Abstract
Fully relativistic self-consistent calculations are reported for AcF 4 and (UO4)Q complexes, where Ac = Th, U, Np, Pu, using Dirac-Slater local density theory. Energy levels are compared with available photoelectron spectra; the character of low-lying optical transitions is discussed. Using numerical free ion orbitals as a variational basis, we discuss bonding mechanisms and the degree of Ac 5f-ligand 2p covalency. Additional 5f character is found to be distributed across the ligand valence band, in contrast to crystal field models.
Original language | English (US) |
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Pages (from-to) | 4051-4060 |
Number of pages | 10 |
Journal | The Journal of Chemical Physics |
Volume | 77 |
Issue number | 8 |
DOIs | |
State | Published - 1982 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry