Table 2.
E (cm−1) | gx | gy | gz | <Lz> | <Sz> | <Lx> | <Sx> | <Ly> | <Sy> |
---|---|---|---|---|---|---|---|---|---|
0.0 | 0.789 | 1.372 | 2.671 | −1.887 | 0.275 | −0.409 | 0.007 | −0.990 | 0.152 |
131.0 | 0.378 | 0.969 | 2.535 | −1.708 | 0.219 | −0.254 | 0.032 | −0.601 | 0.058 |
299.7 | 2.640 | 1.787 | 0.859 | −0.628 | 0.099 | −1.817 | 0.248 | −1.139 | 0.123 |
Theoretical energies, g-factors, and the orbital and spin angular momentum expectation values obtained from spin–orbit CAS(1,7) wave functions for the three Kramer’s doublets (KDs) derived from the 2F5/2 ground multiplet.