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It is shown that the translational symmetry of a solid when the molecular models are applied, can be taken into account in the framework of the “large unit cell (LUC)” approach. The method of choosing of LUC, suitable for a calculation of the energy levels and one‐electron wave functions corresponding to some given values of the wave vector is given. The way of connecting the molecular orbitals obtained in the LUC calculation with the one‐electron states of the infinite crystal is discussed.
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Évarestov et al. (1975) studied this question.
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