Abstract
Using embedded quantum cluster models, the authors have studied the mechanism of VK-centre 60 degrees reorientation in KCl and LiCl, and have considered the possibility that both one-centre 'dielectric' polarons and 'molecular' polarons (VK centres) coexist in KCl. These studies have shown that lattice polarization lowers the activation energy for VK reorientation since the VK centre strongly polarizes near the barrier point. The calculated adiabatic barrier for VK reorientation is 0.63 eV, in reasonable agreement with the available experimental data. From the self-trapping energy calculations and the analysis of the structure and mechanism of the diffusion of the one-centre 'dielectric' polaron, it is apparent that it transforms adiabatically into a VK centre without an energy barrier.
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