Ansatz for the Jahn-Teller triplet instability

A threefold degenerate electronic state is Jahn-Teller unstable with respect to symmetry lowering distortions, which transform as the five quadrupolar modes. The solution of the corresponding vibronic Hamiltonian is constructed using the analytical method introduced by Bargmann, as an alternative to existing group-theoretical techniques based on coefficients of fractional parentage. It involves the construction of an ansatz that incorporates SO(5) to SO(3) symmetry breaking. The resulting Jahn-Teller equations are derived and solved in terms of radial polynomials and Gegenbauer functions.

Publication year:2020

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Authors from:Higher Education

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