Spin-orbit coupling in molecular Auger spectra: propensity rules tested for water

Abstract

Electronic spectra of dicationic molecules comprise a high density of singlet and triplet states. By virtue of simple propensity rules only the singlet states are selected by core-valence (CVV) Auger spectroscopy. The authors use second-order response theory to explore the role of spin-orbit interaction in the manifold of low-lying dicationic states and its implications on the intensity analysis of the Auger spectrum of water.