  Quantum chemical calculations including embedding, scalar relativistic, and
dynamic electron correlation effects on Cs2NaYCl6:(CeCl6)3- embedded clusters
predict: (i) red shifts of the 4f->5d(t2g) transition with pressure and (ii)
bond length shortening upon 4f->5d(t2g) excitation. Both effects are found to
be connected which suggests that new high pressure spectroscopic experiments
could reveal the sign of the bond length change.

Materials Science;Other Condensed Matter