Electronic Structure of the S8 Molecule and Its lons and the Transport Properties in the Crystalline Solid and the Liquid

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Abstract
Recent work by a number of different authors on mobility of electrons and holes in both crystalline and molten sulphur has shown that this material possesses interesting and unusual transport properties. In this paper an attempt is made to interpret these properties in the light of the electronic structure of S8, S8 − and S8 +. A number of relevant intramolecular and intermolecular overlaps are calculated to show that the electron band is sufficiently narrow for a Franck-Condon molecular distortion to accompany the motion of the carrier. Reasons are presented indicating that this distortion is the same that takes place when S8 is ionized in solution when either the positive or negative ion is formed. It is shown that the most likely rearrangement involves a flattening of the molecule and a change of at least some of the sp3-orbitals to sp2-hybrids.

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