本文运用嵌入原子簇的电荷自治离散变分方法（SCC－DVM－Xα方法）分别对TIO2晶体中F和F+心的能级结构进行了计算，得到了F和F+心的光学吸收跃迁模式，其跃迁能量分别是0.98、1.78eV.我们认为，经还原后的TiO2晶体，在光吸收实验中测到的1．2μm（1.02eV）、760um（1.75eV）两个峰分别是由于还原过程中形成的F和F+心的吸收峰，并存在着F→F+的转型过程．
The electronic structure of rutile TiO2 crystal with F and F+ center was studied using the SCC-DVM-Xα 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.
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