Dissociation energy and electronic structure of the low valent lanthanide compound NdF+

摘要

The electronic structure and dissociation energy of NdF+ are calculated using equation of motion completely renormalized coupled cluster theory [EOM-CR-CCSD(T)]. The potential energy curves of several of the lowest quintet and triplet states in each irreducible representation of C-2v symmetry are calculated along with the dissociation energy of the ground quintet state of NdF+. The electronic structure and energies are then compared to those of the analogous compounds NdF2+ and NdF to understand the effect that the Nd 5d and 6s orbitals have on the chemical bonding environment. (c) 2016 Wiley Periodicals, Inc.