Table 2. Unsigned Isotropic HFCCs in MHz Computed for the Ground States of Cu, Ag, and Aua.
| atom | wave function | RAS1 | RAS2 | RAS3 | |A| |
|---|---|---|---|---|---|
| 63Cu | CASSCF(11,6) | 1 × s, 1 × d | 4137.3 | ||
| CASSCF(19,14) | 3 × s, 2 × p, 1 × d | 4604.9 | |||
| RASSCF(19,19) | 1 × s, 1 × p, 1 × d | 1 × s | 1 × s, 1 × p, 1 × d | 4611.3 | |
| RASSCF(19,26) | 1 × s, 1 × p, 1 × d | 1 × s | 1 × s, 1 × p, 1 × d, 1 × f | 4831.4 | |
| RASSCF(19,35) | 1 × s, 1 × p, 1 × d | 1 × s | 1 × s, 1 × p, 1 × d, 1 × f, 1 × g | 4813.7 | |
| RASSCF(29,45) | 3 × s, 2 × p, 1 × d | 1 × s | 3 × s, 2 × p, 1 × d, 1 × f, 1 × g | 5004.8 | |
| RASCI(29,50) | 3 × s, 2 × p, 1 × d | 1 × s | 5 × s, 6 × p, 1 × d, 1 × f | 5036.5 | |
| Experimental | 5866.9 | ||||
| 107Ag | CASSCF(11,6) | 1 × s, 1 × d | 1325.1 | ||
| CASSCF(19,14) | 3 × s, 2 × p, 1 × d | 1455.1 | |||
| RASSCF(19,19) | 1 × s, 1 × p, 1 × d | 1 × s | 1 × s, 1 × p, 1 × d | 1481.1 | |
| RASSCF(19,26) | 1 × s, 1 × p, 1 × d | 1 × s | 1 × s, 1 × p, 1 × d, 1 × f | 1594.6 | |
| RASCI(37,54) | 4 × s, 3 × p, 1 × d | 1 × s | 5 × s, 6 × p, 1 × d, 1 × f | 1620.6 | |
| RASCI(47,59) | 4 × s, 3 × p, 2 × d | 1 × s | 5 × s, 6 × p, 1 × d, 1 × f | 1619.4 | |
| Experimental | 1712.5 | ||||
| 197Au | CASSCF(11,6) | 1 × s, 1 × d | 2362.1 | ||
| CASSCF(19,14) | 3 × s, 2 × p, 1 × d | 2536.0 | |||
| RASSCF(19,19) | 1 × s, 1 × p, 1 × d | 1 × s | 1 × s, 1 × p, 1 × d | 2608.3 | |
| RASSCF(19,26) | 1 × s, 1 × p, 1 × d | 1 × s | 1 × s, 1 × p, 1 × d, 1 × f | 2733.6 | |
| RASCI(45,54) | 5 × s, 4 × p, 1 × d | 1 × s | 4 × s, 5 × p, 1 × d, 1 × f | 2704.6 | |
| Experimental | 3049.7 |
a
The RAS1, RAS2, and RAS3 columns indicate the number of atomic shells—separated by angular momentum—included in each subspace. Experimental HFCCs are reproduced from ref (75).