An explanation of the 1D2 anomalous crystal field splitting in PrCl3

Abstract

Taking into account configuration interaction between 4f2 and 4f15d1 via the odd rank crystal field parameters eliminates most of the well-known discrepancy of the 1D2 multiplet of trivalent praseodymium in PrCl3, found when ‘‘standard’’ crystal field treatment is applied to experimental data. Ab initio values of crystal field parameters agree with the new parameters including the configuration interaction.