Abstract
Valence ionization energies of the transient species TeCl 2 and TeBr 2, obtained with He(I) photoelectron (PE) spectroscopy, are presented. The interpretation is based on the results of Hartree-Fock-Slater calculations, using STF basis sets of double zeta quality. Implementation of relativistic corrections to the ionization energies of TeBr 2 show that off-diagonal matrix-elements of the spin-orbit operator give rise to a splitting in the non-relativistically almost degenerate bromine “lone pair” orbitals. This splitting is observed experimentally. The assignments find additional support in a comparison with PE results of related oxygen-, sulphur- and seleniumdihalogenides, a simple LCBO model, sum rule considerations and a modified Walsh empirical diagram for AB 2 molecules with 20 valence electrons.
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