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- W1984021661 abstract "The Hartree-Fock-Slater (HFS) equations for the two-electron orbitals about a proton located substitutionally at an anion site have been solved numerically in the point-ion lattice potential. The lattice relaxation of the nearest-neighbor ions is included in the model. The five lowest-lying $U$-center states for NaCl, KCl, Cd${mathrm{F}}_{2}$, Ca${mathrm{F}}_{2}$, Sr${mathrm{F}}_{2}$, and Ba${mathrm{F}}_{2}$ have been calculated within the framework of the above model. It is found that the low-lying singlet states have the following order for increasing values of the energy: $^{1}S(1s, 1s)$, $^{1}P(1s, 2p)$, and $^{1}S(1s, 2s)$. The energy levels for the triplet states $^{3}S(1s, 2s)$ and $^{3}P(1s, 2p)$ lie between the energy levels for the $^{1}S(1s, 1s)$ and $^{1}P(1s, 2p)$ states. The ordering of the triplet states depends upon the host crystal and the lattice relaxation. In some cases, these triplet states may be degenerate or very nearly so. In addition, the extent to which the peak energies of the $U$ bands obey Mollwo-Ivey relations is given for the alkali halides and for the alkaline-earth fluorides. The predictions based upon the numerical HFS wave functions are compared with the predictions based upon past variational wave functions and with experiment." @default.
- W1984021661 created "2016-06-24" @default.
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- W1984021661 date "1972-11-15" @default.
- W1984021661 modified "2023-09-27" @default.
- W1984021661 title "Two-ElectronUCenters in Ionic Crystals: Point-Ion Models" @default.
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- W1984021661 doi "https://doi.org/10.1103/physrevb.6.3936" @default.
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