Electronic structures of highly symmetrical compounds of f elements XXXI: Simulation of the crystal field splitting pattern of (THF)3Li(μ-Cl)Nd[N(SiMe3)2]3

Abstract

The absorption spectra of an unoriented single crystal of the title compound (1) have been measured at room and at low temperatures. Assuming a similar sequence of crystal field (CF) levels as for the previously analyzed Nd[N(SiMe3)2]3 (2) a truncated CF splitting pattern is derived from the spectra obtained. The parameters of an empirical Hamiltonian are fitted to the energies of 71 levels to give an r.m.s. deviation of 24.2 cm−1. The parameters obtained are compared with those of 2 and Nd[N(SiMe3)2]3(CNC6H11)2 (3). The observed trends of CF parameters are consistent with the results of simple model calculations in the framework of the angular overlap model.