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Mott-Littleton and Hartree-Fock Calculations on Defects in α-Quartz

  • Fiona Sim
  • C. R. A. Catlow
Part of the NATO ASI Series book series (ASIC, volume 276)

Abstract

Calculations were performed to investigate properties of defects associated with radiation damage in α-quartz, using the quantum mechanically based Hartree-Fock method, and the more classically rooted Mott-Littleton method. The results obtained using both methods were compared with those obtained by other calculations and from experiment.

Keywords

Oxygen Vacancy Optimise Geometry Silicon Atom Internuclear Distance Hyperfine Coupling Constant 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Kluwer Academic Publishers 1989

Authors and Affiliations

  • Fiona Sim
    • 1
  • C. R. A. Catlow
    • 2
  1. 1.Department of ChemistryUniversity College LondonLondonUK
  2. 2.Department of ChemistryUniversity of KeeleStaffordshireUK

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