Abstract

The problem of searching the stable structures obtained by the symmetry descent of high-symmetric non-linear parent systems in a degenerate electronic state (except an accidental and Kramers degeneracy) due to Jahn–Teller effect is solved by a group-theoretical treatment. The basic terms of group theory (especially of point groups of symmetry) and potential energy surfaces are explained. Themethods of epikernel principle (based on Jahn–Teller active coordinates obtained by the first order perturbation theory) and step-by-step descent in symmetry (based on a consecutive split of the degenerate electronic state due to a symmetry descent) are explained. Both methods are illustrated by several examples and their results are comparedwith the structures obtained by high-level quantum-chemical calculations. The method of step-by-step descent in symmetry seems to be more complete.

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