title: Low valency in lanthanides: a theoretical study of NdF and LuF.
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.
authors.affiliation: Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76203-5017, USA.
authors.forename: George
authors.initials: G
authors.lastname: Schoendorff
authors.affiliation: Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76203-5017, USA.
authors.forename: Angela K
authors.initials: AK
authors.lastname: Wilson