Table 1.
Multiplicities for the high spin and low spin configurations of metal ions as well as the corresponding spin gaps (taken from the NIST database).38 Spin gaps at P=0 and spin transition pressure for the high spin to low spin crossover are given for selected octahedral metal‐ligand complexes. Transition pressures were rounded to the nearest 0.05 GPa. For cases where no transition pressure is given, the low spin state is already energetically more favorable at P=0.
|
Metal |
(Mhs, Mls) |
Spin Gap [eV] |
Spin transition pressure [GPa] |
|||||
|---|---|---|---|---|---|---|---|---|
|
|
|
Bare |
CO |
N2 |
H2 |
CO |
N2 |
H2 |
|
Co2+ |
(4,2) |
2.03 |
−0.20 |
0.76 |
0.62 |
– |
1.40 |
2.20 |
|
Cr2+ |
(5,3) |
2.11 |
−0.14 |
0.56 |
0.51 |
– |
1.10 |
1.65 |
|
Fe2+ |
(5,1) |
3.69 |
−1.14 |
0.58 |
0.44 |
– |
0.70 |
1.20 |
|
Fe3+ |
(6,2) |
5.84 |
−0.57 |
0.87 |
0.66 |
– |
1.40 |
2.05 |
|
Mn2+ |
(6,2) |
4.86 |
0.52 |
1.92 |
1.87 |
0.55 |
0.90 |
3.65 |