Electronic Structure and Absorption Spectrum of Rutil TiO_2 Crystal with F and F~+ Centers

The electronic structure of rutile TiO2 crystal with F and F+center was studied using the SCC-DVM-Xa method , and their optical transition models were obtained. We found that F and F+ center optical transition energies are 0.98eV and 1.78eV respectively, that the optical absorption peaks of 1.2μm(1.02eV), 740um(1.75eV) in the reduced sample of TiO2 are due to F and F+ center formed, and a transfer of F+ →F existed.