Simulation of the Experimental Crystal Field Splitting Pattern of a Mono Tetrahydrofuran Adduct Derived from Tris (Bis (Trimethylsilyl) Amido) Neodymium (III)

摘要

The absorption spectra of a mono tetrahydrofuran adductderived from tris(bis(trimethylsilyl)amido)neodymium(III) have beenrecorded at room and at low temperatures. From the spectra obtained atruncated crystal field splitting pattern is derived, and simulated by fitting thefree parameters of an empirical Hamiltonian. For 76 assignments a reducedr.m.s. deviation of 26.5 cm~(-1) is achieved. The parameters derived allow theconstruction of experimentally-based non-relativistic and relativisticmolecular orbital schemes in the f range.