Theoretical study of highly-excited states of KRb molecule

摘要

Semi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 _(a0). The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis set functions. The spectroscopic constants of the calculated electronic states agree well with experimental data, including the recent ones from Lee et al., and with available theoretical results.