Theoretical study of the electronic structure of KLi and comparison with experiments

Potential energy curves have been calculated for 58 electronic states of KL i using non-empirical one-electron pseudopotentials, polarisation potential s and full-valence configuration interaction calculations. To the best of o ur knowledge, the present theoretical data are the first available ones for excited states of KLi. Comparisons with our previously published Rydberg-K lein-Rees curves and experimental spectroscopic constants are presented sho wing an overall good agreement. A long-range description for both the (1)(1 ,3)Sigma(+) states is proposed. (C) 1999 Elsevier Science B.V. All rights r eserved.