Theoretical calculation of the excited states of the KCs molecule including the spin-orbit interaction

For the molecule KCs the potential energy has been calculated for the 72 lowest molecular states Omega. Using an ab initio method the calculation is based on nonempirical pseudopotentials within the range of 5.0a0-34.0a0 of the internuclear distance R. Gaussian basis sets have been used for both atoms and spin-orbit effects have been taken into account through a semiempirical spin-orbit pseudopotential added to the electrostatic Hamiltonian. The spectroscopic constants for 60 states have been calculated by fitting the calculated energy values to a polynomial in terms of the internuclear distance R. The components of the spin-orbit splitting for (1,2,5,6) 3Pi and (1) 3delta have been identified. The comparison of the present results with those available in the literature shows a very good agreement, while the other results, to the best of our knowledge, are given here for the first time.