Prediction of pressure-induced redshift of f1→d(t2g)1 excitations in Cs2NaYCl6:Ce3+ and its connection with bond-length shortening -: art. no. 234507

Quantum chemical calculations including embedding, scalar relativistic, and dynamic electron correlation effects on Cs2NaYCl6:(CeCl6)(3-) embedded clusters predict (i) redshifts of the f(1)-> d(t(2g))(1) transition with pressure and (ii) bond-length shortening upon f -> d(t(2g)) 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. (C) 2005 American Institute of Physics.