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- W2073313952 startingPage "8583" @default.
- W2073313952 abstract "We use the ab initio molecular-orbital cluster approach to investigate the low-lying electronic states of the U center in the NaCl crystal. Restricted Hartree-Fock and configuration-interaction calculations are performed for ${mathrm{H}}^{mathrm{ensuremath{-}}}$, ${mathrm{HNa}}_{6}^{5+}$, ${mathrm{HNa}}_{6}$${mathrm{Cl}}_{6}^{mathrm{ensuremath{-}}}$, ${mathrm{HNa}}_{6}$${mathrm{Cl}}_{12}^{7mathrm{ensuremath{-}}}$, ${mathrm{HNa}}_{6}$${mathrm{Cl}}_{12}$${mathrm{Na}}_{8}^{+}$, and ${mathrm{HNa}}_{6}$${mathrm{Cl}}_{12}$${mathrm{Na}}_{8}$${mathrm{Cl}}_{6}^{5mathrm{ensuremath{-}}}$ clusters, which are embedded in an ionic crystal composed of point charges. Lattice distortion and electron correlation in the outermost electrons of the six nearest neighboring ${mathrm{Na}}^{+}$ ions and the twelve second-nearest neighboring ${mathrm{Cl}}^{mathrm{ensuremath{-}}}$ ions are taken into account. The excitation energy for the $^{1}$${mathit{T}}_{1mathit{u}}$ state, the transition to which is dipole allowed, is calculated to be 7.01 eV, which agrees well with the experimental value of 6.46 eV. The triplet ground state of the U center is the $^{3}$${mathit{T}}_{1mathit{u}}$ state with (1s)(2p) configuration, which is lower than the $^{3}$${mathit{A}}_{1mathit{g}}$ state with (1s)(2s) configuration owing to the Madelung potential." @default.
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- W2073313952 date "1993-09-15" @default.
- W2073313952 modified "2023-09-29" @default.
- W2073313952 title "Low-lying electronic states of the<i>U</i>center in NaCl" @default.
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- W2073313952 doi "https://doi.org/10.1103/physrevb.48.8583" @default.
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