Theoretical calculation of the low laying electronic states of the molecular ion KH+

Using an ab initio method the potential energy has been calculated for the 25 lowest molecular states of symmetries (2)Sigma(+), (2)Pi, (2)Delta for the molecular ion KH+. The calculation is based on nonempirical pseudopotentials and parameterized l-dependent polarization potentials. Gaussian basis sets have been used for both atoms. 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. Through the canonical functions approach the eigenvalue E-v the abscissas of the corresponding turning points (R-min and R-max) and the rotational constants B-v have been calculated up to 24 vibrational levels for the considered bound states. The comparison of the present results with those available in literature shows a very good agreement. (C) 2008 Elsevier B.V. All rights reserved.