Table 1. Selected Characteristics of the Spin–Orbit (SO) and Spin–Orbit–Free (SF) Ground States of the An(DOTA)(H2O)− Complexes.
| An | statea | SO composition (%)b | SF composition (%)c |
|---|---|---|---|
| Ac | 1S0 | 1A (100) | 1A (100) |
| U | 4I9/2 | 4A (26) + 4B (25) + 4A (17) + 4B (14) | 4A (83) |
| Np | 5I4 | 5A (33) + 5A (29) | 5A (82) |
| Pu | 6H5/2 | 6B (29) + 6B (28) + 6A (15) | 6B (71) |
| Am | 7F0 | 6B (32) + 6B (31) | 6B (100) |
| Cm | 8S7/2 | 8A (100) | 8A (100) |
| Cf | 6H | -d | 7A (55) |
a
Term symbol of the An state.
b
Composition of the SO ground state from the SF states (lowest-energy ones from the C2 irreps).
c
Symmetry and contribution of the main electron configuration of the SF ground state.
d
The hyphen means that SO calculation could not be performed with the Cf pseudopotential in MOLCAS.