Theoretical study of Te₅ rings

Abstract

Mass spectral studies have indicated that 370°C, 10⁻² Torr Te vapour consists of mainly Te₂ along with about 10% Te₅. Since the chalcogens S and Se are known to form ring structures, a theoretical study has been undertaken in an effort to identify stable conformers for Te₅ rings. Hartree–Fock and density functional methods have been utilized. Two rings have been identified, one of C _s symmetry the other C₂. The computed geometries, atomization energies, ionization potentials and fundamental vibrational frequencies are given. All methods identify the C _s form to be the more stable of the two and further, that the C₂ form is a transition state.

Acknowledgements

The authors wish to thank East Texas Baptist University for the recent installation of new computers and software in the chemical physics laboratory and Dr Jeffrey Sheehy of NASA Marshall Space Flight Center for helpful discussions.