The influence of relativistic effects on electronic energy levels in metal tetraiodides MI4 (M = Ti, Zr, Hf, Th)

The influences of scalar relativistic effects and spin orbit coupling on electronic energy levels in TiI4, ZrI4, HfI4 and ThI4 have been explored by density functional theory. Calculated ionization energies are compared with previously published He(I) and He(II) photoelectron spectra of TiI4, ZrI4 and HfI4 and with new experimental data for ThI4.

Graphical abstractThe photoelectron spectra of the Group 4 tetraiodides are used to bench mark relativistic calculations of their electronic structure.Figure optionsDownload full-size imageDownload as PowerPoint slide