Theoretical calculation of the low lying electronic states of the molecular ion KH + with spin–orbit effects

Abstract

The potential energy has been calculated for the 36 lowest electronic states of symmetries Ω = 1/2, 3/2, 5/2 for the molecular ion KH +. Using an ab initio method the calculation is based on non-empirical pseudo-potentials and parameterized ℓ-dependent polarization potentials. Gaussian basis sets have been used for both atoms and spin–orbit effects have been taken into account. The spectroscopic constants for 18 electronic sates have been calculated by fitting the calculated energy values to a polynomial in terms of the internuclear distance R. In order to have a good accuracy of this spin–orbit study the calculation has been done with a given number of significant figures for these constants. The transition dipole moments have been calculated for the considered Ω-states. The comparison of the present results with those available in literature shows a very good agreement.