A neoteric neodymium model: Ground and excited electronic state analysis of NdF2+

Abstract

Neodymium monofluoride dication was studied as a model of the Nd-F bond in NdFx. Multiconfigurational self-consistent field (MCSCF) and second order multireference quasi-degenerate perturbation theory (MCQDPT2) methods were used with a variety of active spaces to elucidate the roles of the Nd 4f, 5d, and 6s orbitals. Spin-orbit coupling calculations were performed at the SO-MCQDPT2 level, and potential energy curves were obtained for the four lowest energy quartet states as well as for the four lowest doublet states and the lowest sextet state. Inclusion of spin-orbit coupling splits these states into 30 levels. Equilibrium bond lengths, dissociation energies, transition energies, and crossing points were determined. © 2013 American Chemical Society.