The static and dynamic aspects of (E ⊗ e) – Jahn-Teller (JT) and (E + A) ⊗ e Pseudo Jahn-Teller (PJT) interactions in the - - - electronic states of the barrelene radical cation (BL+) are investigated with the aid of an ab initio based quantum dynamical approach.
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Nonadiabatic nuclear motion on the coupled manifold of - - - electronic states are simulated both by time-independent and time-dependent quantal methods.
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The JT stabilization energy is ∼ 0.25 eV in the electronic state of BL+ and the PJT interactions between - coupled electronic states of BL+ is stronger.
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The internal conversion rate for the , and electronic states are ∼ 50 fs, ∼ 20 fs and 7 fs, respectively.
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The theoretical results are found to be in very good accord with the experimental data.
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