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- W2032753640 abstract "Hartree-Fock calculations have been performed for various possible geometries of the self-trapped exciton (STE) in several alkali halide crystals. The computations treat a four- to twelve-ion cluster embedded within an ionic lattice representation that may or may not respond self-consistently to the charge distribution in the cluster. Both the triplet and open-shell singlet excited states of the exciton are considered. The energy of each state decreases as the molecular component of the exciton moves from the on-centre D2h symmetry to an off-centre C2v symmetry site. This distortion is accompanied by a separation of the electron and hole components of the exciton leading to a nearest neighbour F-H pair. These findings are in general accord with earlier analyses and one-electron calculations presented by K.S. Song and co-workers (1989)." @default.
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- W2032753640 date "1991-04-15" @default.
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- W2032753640 title "A study of the structure of the self-trapped exciton in alkali halides by ab initio methods" @default.
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- W2032753640 doi "https://doi.org/10.1088/0953-8984/3/15/004" @default.
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