Prediction of pressure-induced redshift of f1-->d(t2g)1 excitations in Cs2NaYCl6:Ce3+ and its connection with bond-length shortening

Fernando Ruipérez; Luis Seijo; Zoila Barandiarán

doi:10.1063/1.1935512

Prediction of pressure-induced redshift of f1-->d(t2g)1 excitations in Cs2NaYCl6:Ce3+ and its connection with bond-length shortening

J Chem Phys. 2005 Jun 15;122(23):234507. doi: 10.1063/1.1935512.

Authors

Fernando Ruipérez¹, Luis Seijo, Zoila Barandiarán

Affiliation

¹ Departamento de Química, C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain.

PMID: 16008462
DOI: 10.1063/1.1935512

Abstract

Quantum chemical calculations including embedding, scalar relativistic, and dynamic electron correlation effects on Cs(2)NaYCl(6):(CeCl(6))(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.