A Theoretical Investigation of the D3 Center in KBr.
NAVAL ACADEMY ANNAPOLIS MD
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The theory of the effect of radiation on crystals is studied in this report. Fourstage computer conducted method was applied to the specific problem of the D3 center in KBr. Based on this investigation both quantitative and qualitative results are discussed. The method first takes a sample model for the defect and draws approximate force laws from existing experimental data and from theoretical considerations. The next stage solves for the electronic state of the molecule-ion. Equilibrium positions for the ions associated with the D3 center were calculated. A best LCAO molecular orbital was obtained for the hole orbit in the Br3 molecule-ion. Its total energy was approximated. Author
- Solid State Physics