Theoretical study of the electronic structure of KLi and comparison with experiments Original Research Article

Potential energy curves have been calculated for 58 electronic states of KLi using non-empirical one-electron pseudopotentials, polarisation potentials and full-valence configuration interaction calculations. To the best of our knowledge, the present theoretical data are the first available ones for excited states of KLi. Comparisons with our previously published Rydberg–Klein–Rees curves and experimental spectroscopic constants are presented showing an overall good agreement. A long-range description for both the (1) 1, 3Σ+ states is proposed.