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Title: Low valency in lanthanides: A theoretical study of NdF and LuF

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:
;  [1]
  1. Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76203-5017 (United States)
Publication Date:
OSTI Identifier:
22420102
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BOND LENGTHS; DISSOCIATION ENERGY; EXCITED STATES; LUTETIUM; NEODYMIUM; POTENTIAL ENERGY