Abstract
AbstractThe CNDO/2 method is applied is applied to a cluster cut out from a perfect α‐quartz crystal. The result is compared with that of an extended Hückel theory (EHT) calculation of the same cluster. The dominant character of valence band states in terms of atomic orbitals and the width of the energy gap are discussed. The formal charges of central cluster atoms are given. Furthermore EPR parameters of a relaxed O−; vacancy in α‐quartz are calculated on the basis of CNDO‐RHF and ‐ UHF approximations. The results are compared with those of an EHT calculation of the same model and with the experimental result of the E′1 centre in SiO2.
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