Low valency in lanthanides: a theoretical study of NdF and LuF
George Schoendorff1, Angela K Wilson1
1Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76203-5017, USA.
Abstract:
The ground and low-lying excited state potential energy curves of neodymium monofluoride were calculated using multireference (CASSCF) and single reference (EOM-CR-CCSD(T)) methods. Optimized bond lengths were obtained and accurate bond dissociation energies were computed. The EOM-CR-CCSD(T) method was used to determine the bond dissociation energy of lutetium monofluoride, and it is shown that core correlation is required to produce bond dissociation energies in agreement with experiment.
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