Table 3 Ligand-field DFT parameters.

From: Creation of an unexpected plane of enhanced covalency in cerium(III) and berkelium(III) terpyridyl complexes

5p parameters

Ce3+

Ce1

Reduction

6p parameters

Bk3+

Bk1

Reduction

F0 (5p,5p)

14.23

8.23

42%

F0 (6p,6p)

14.51

7.24

50%

F2 (5p,5p)

7.74

4.45

42%

F2 (6p,6p)

8.03

3.99

50%

ζSO (5p)

1.75

1.31

25%

ζSO (6p)

6.62

4.60

31%

  1. Slater–Condon inter-electron repulsion and effective spin–orbit coupling parameters of the 5p and 6p shells obtained for the CeIII and BkIII free ions and Ce1 and Bk1 along with their corresponding reductions due to covalent interactions.
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