An accurate potential model for the a3Σu+ state of the lithium dimer

Abstract

An accurate Tang–Toennies (TT) model potential is introduced to describe the interatomic potential of the lithium dimer in the a³Σ_u⁺ state. With only one well-known parameter, the ionization energy, the new model potential compares favorably with the experimentally fitted Morse/Long-range (MLR) potential of Dattani and Le Roy [J. Mol. Spectrosc., 2011, 268, 199] and is in excellent agreement with the state-of-the-art ab initio potential of Lesiuk et al. [Phys. Rev. A, 2020, 102, 062806]. With the known dispersion coefficients and the ionization energy, the new potential requires only two experimental parameters, namely the depth of the potential well D_e and its location R_e. The new potential can be extended to the region of zero separation by the united atom limit.