Molecular Constants for l-Uncoupled Electronic States of Diatomic Molecules

Publisher Website
Google Scholar
Abstract
Improved methods for the evaluation of the matrix elements in the usual energy expressions for l‐uncoupled electronic states of diatomic molecules are discussed. The proposed approximations yield molecular constants which greatly improve the quantitative agreement between theory and experiment. The specific examples of the v = 0 levels of the 3d complexes of BH and He2 are considered in detail. Modifications in the off‐diagonal (interaction) elements seem to be the major remaining considerations. Such modifications have only minor effects on the most important of the molecular constants (the electronic energies and B values), however, inclusion of such effects should substantially improve the determination of the higher‐order rotational constants.