Table 3. Calculated projected 55Mn hyperfine coupling constants (MHz) for S3H and S3L models and experimental values for the S3 state, ordered high to low in terms of absolute values. Assignments to Mn ions are indicated in parentheses. Positive sign for the HFC identifies the Mn ion with β spin.
| Model |
55Mn |A
iso| |
|||
| S3H-1 | –86 (Mn1) | –76 (Mn2) | –34 (Mn3) | +27 (Mn4) |
| S3H-2 | –99 (Mn2) | –88 (Mn1) | –29 (Mn4) | +20 (Mn3) |
| S3H-3 | +88 (Mn4) | –81 (Mn1) | –78 (Mn2) | –70 (Mn3) |
| S3H-4 | +86 (Mn4) | –79 (Mn2) | –75 (Mn1) | –65 (Mn3) |
| S3L-2 | –94 (Mn1) | –75 (Mn4) | –74 (Mn2) | +53 (Mn3) |
| S3L-3 | –105 (Mn2) | +98 (Mn4) | –92 (Mn1) | –79 (Mn3) |
| S3L-8 | –94 (Mn3) | –83 (Mn4) | –74 (Mn2) | +49 (Mn1) |
| S3L-10 | –100 (Mn4) | –93 (Mn1) | –80 (Mn2) | +60 (Mn3) |
| Exp. (ref. 46) | –99.0 (Mn1 or Mn2) | –95.6 (Mn1 or Mn2) | –25.9 (Mn3 or Mn4) | ≤5 (Mn3 or Mn4) |