The calculation of potential curves for diatomic molecules from experimental data

Abstract

A method of calculating potential energy curves for diatomic molecules from experimental data is described which depends upon direct numerical integration of Klein's equations, and avoids the use of analytical representations of the energy levels. It is of particular use in cases where data are available for a large number of vibrational levels converging to the dissociation limit. The procedure is tested by a calculation of the potential energy curve for the state B ³Σ_u^- of O₂. In contrast with the results of other calculations, no anomalous curvature is found in the r (minimum) limb.