Найдено научных статей и публикаций: 1, для научной тематики: quantum chemical simulations
1.
R. I. Eglitis, M. M. Kuklja, E. A. Kotomin, A. Stashans and A. I. Popov
- Computational Materials Science , 1996
Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals — F+ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and lumi...
Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals — F+ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and luminescence energies agree well with the experimental data, the excited states of both defects are found to be essentially delocalized over nearest-neighbour cations. The mechanism of the F+ → F photoconversion is discussed.
Computational Materials Science, Volume 5, 1996, Pages 298-306