Testing of Diatomic Potential-Energy Functions by Numerical Methods

Abstract

An accurate and efficient numerical method of solving the radial Schrödinger equation for a diatomic molecule has been employed in two tests relating to approximate potential functions. First, quantitative estimates have been made of the errors in the approximate eigenvalue equation derived by Pekeris for the rotating Morse oscillator. Secondly, as an example of testing a potential function for which no analytic solution is known, the eigenvalues of the Clinton potential have been compared with those of the Morse and with experiment.