Excitation energy, charge-transfer transitions

For the 4 d and 5 d hexafluoro systems the lowest energy charge-transfer transitions are thus re -<-75 type excitations, except for the t g ions, RhFlowest energy bands are all re - 73. In Table 27 therefore we list the positions of the charge-transfer bands found for the hexafluoro systems of the Ad and 5 d series, together with their assignments. Data... 

All of the calculations described here use local functionals that do not include exact exchange. The best choice of functional for calculating MCD spectra is still an open question. In our experience, the MCD parameters produced with different local functionals do not vary much (83). The exception to this rule is functionals that are asymptotically correct. Asymptotically correct functionals tend to give excitation energies that differ from those produced by standard local functionals, particularly for Rydberg and charge-transfer transitions. The MCD parameters produced by asymptotically correct functionals tend to follow a similar pattern when compared with results of other local functionals. A few studies have considered hybrid functionals (42,43). This work found that hybrid functionals were superior in some applications. More work in this area is needed. 

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