Figure 4

Comparison of PE and IPE spectra obtained experimentally and from CI calculations for (a) RuCl63− cluster. Spectral weights from CI calculations are shown separately by their spin-orbital characters in the ground state. The electronic energy gap is determined solely by excited states from the Jeff = 1/2 state. Note that nonbonding Cl 3p orbitals are not included in the calculations; thus, no peak is observed at approximately −4 eV.