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

摘要

The potential energy has been calculated for the 36 lowest electronic states of symmetries Omega = 1/2, 3/2,5/2 for the molecular ion KH+. using an ab initio method the calculation is based on non-empirical pseudopotentials 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 Omega-states. The comparison of the present results with those available in literature shows a very good agreement. (C) 2010 Elsevier B.V. All rights reserved.