Model for spin-orbit interactions with inclusion of d electrons: Applications to photoelectron spectroscopy

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Abstract
A previously developed semiempirical model for estimating spin‐orbit interactions in molecular ion states has been extended to include valence nd electrons as well as ns and np electrons. The model follows a perturbation approach with an effective spin‐orbit interaction operator Hso and Mulliken‐Wolfsberg‐Helmholz molecular orbital wavefunctions. The He I photelectron spectra of the AsX3 and SbX3 (X=Cl, Br, I) series have been measured. Splittings observed in some of the ionization bands have been successfully interpreted as spin‐orbit splittings using the proposed model. The results indicate that virtual nd orbitals are of minor importance in the spin‐orbit interactions of AX3‐type molecules.

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