Comment on: “Relativistic all-electron Hartree–Fock–Dirac calculation of a quasi one-dimensional chain of selenium atoms”

Hu et al. [Chem. Phys. Lett. 293 (1998) 277] reported results of a theoretical study of relativistic effects on the band structures of a linear chain of selenium atoms. We argue here that their results are erroneous, i.e., that their reported bandwidths are much too small and that the system is metallic and not semiconducting. Furthermore, we shall argue that the linear chain is not a good approximation to the true helical structure of selenium chains. Finally, we suggest that the relativistic effects of the Se chain are so small that this system is not a good one for studying such effects.