Tanabe-Sugano Diagram - Parameters

Parameters

The x-axis of a Tanabe–Sugano diagram is expressed in terms of the ligand field splitting parameter, Dq, or Δ, divided by the Racah parameter B. The y-axis is in terms of energy, E, also scaled by B. Three Racah parameters exist, A, B, and C, which describe various aspects of interelectronic repulsion. A is an average total interelectron repulsion. B and C correspond with individual d-electron repulsions. A is constant among d-electron configuration, and it is not necessary for calculating relative energies, hence its absence from Tanabe and Sugano's studies of complex ions. C is necessary only in certain cases. B is the most important of Racah's parameters in this case. One line corresponds to each electronic state. The bending of certain lines is due to configuration interactions of the excited states. Although electronic transitions are only "allowed" if the spin multiplicity remains the same (i.e. electrons do not change from spin up to spin down or vice versa when moving from one energy level to another), energy levels for "spin-forbidden" electronic states are included in the diagrams, which are also not included in Orgel diagrams. Each state is given its symmetry label (e.g. A_1g, T_2g, etc.), but "g" and "u" subscripts are usually left off because it is understood that all the states are gerade. Labels for each state are usually written on the right side of the table, though for more complicated diagrams (e.g. d6) labels may be written in other locations for clarity. Term symbols (e.g. 3P, 1S, etc.) for a specific dn free ion are listed, in order of increasing energy, on the y-axis of the diagram. The relative order of energies is determined using Hund's rules. For an octahedral complex, the spherical, free ion term symbols split accordingly:

Certain Tanabe–Sugano diagrams (d4, d5, d6, and d7) also have a vertical line drawn at a specific Dq/B value, which corresponds with a discontinuity in the slopes of the excited states' energy levels. This pucker in the lines occurs when the spin pairing energy, P, is equal to the ligand field splitting energy, Dq. Complexes to the left of this line (lower Dq/B values) are high-spin, while complexes to the right (higher Dq/B values) are low-spin. There is no low-spin or high-spin designation for d2, d3, or d8.