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American Institute of Physics, The Journal of Chemical Physics, 22(140), p. 224314

DOI: 10.1063/1.4882135

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

Journal article published in 2014 by George Schoendorff ORCID, Angela K. Wilson ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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. (C) 2014 AIP Publishing LLC.