Rydberg–Klein–Rees potential curves: Error analysis and a correction scheme

Abstract

The fundamental source of error in the Rydberg–Klein–Rees inversion procedure of diatomic spectroscopy is the first-order phase integral or WKB approximation on which it is based. In this article, errors due to this approximation are analyzed and a simple correction scheme is proposed. The method computes correction functions to account for the differences between the first-order and exact energies and rotational constants which are used for the input of the RKR equations corresponding to first-order values in terms of the exact experimental values and the correction function above.