The assignment of molecular orbital configurations on the basis of Lambda -type doubling

Abstract

Spin-orbit coupling constants and Lambda -type doubling parameters are computed for 2 Pi states of BeF and MgF from Hartree-Fock wave functions. It is shown that molecular orbital configurations with a single unpaired pi electron may none the less give rise to electronic states which appear to be inverted from the point of view of the behaviour of Lambda -type doubling.