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- W1980933168 abstract "The 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. Die CNDO/2-Methode wird auf einen ungestörten α-Quarz-Cluster angewandt und das Ergebnis mit dem einer EHT-Rechnung des gleichen Clusters verglichen. Der Charakter der Zustände im Valenzband nach ihrem Atomorbital-Anteil und die Breite der verbotenen Zone werden erörtert. Die Formalladungen der zentralen Clusteratome werden angegeben. Ferner werden die auf der Basis von CNDO-RHF und -UHF-Rechnungen ermittelten EPR-Parameter für eine relaxierte O−;-Vakanz in α-Quarz angegeben und diskutiert. Das Ergebnis wird mit dem einer EHT-Rechnung am gleichen Modell und dem experimentellen Ergebnis für das E′1-Zentrum in SiO2 verglichen." @default.
- W1980933168 created "2016-06-24" @default.
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- W1980933168 date "1980-08-01" @default.
- W1980933168 modified "2023-10-18" @default.
- W1980933168 title "CNDO/2 Calculations of α-Quartz Electronic Properties of the Perfect Cluster and EPR Parameters of the O−; Vacancy" @default.
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- W1980933168 doi "https://doi.org/10.1002/pssb.2221000215" @default.
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