Photophysics of barrelene: The Jahn-Teller and pseudo-Jahn-Teller effects
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文摘

The static and dynamic aspects of (Ee) – Jahn-Teller (JT) and (E + A) ⊗ e   Pseudo Jahn-Teller (PJT) interactions in the View the MathML source -View the MathML source -View the MathML source -View the MathML source electronic states of the barrelene radical cation (BL+) are investigated with the aid of an ab initio based quantum dynamical approach.

Nonadiabatic nuclear motion on the coupled manifold of View the MathML source -View the MathML source -View the MathML source -View the MathML source electronic states are simulated both by time-independent and time-dependent quantal methods.

The JT stabilization energy is ∼ 0.25 eV in the electronic state View the MathML source of BL+ and the PJT interactions between View the MathML source -View the MathML source coupled electronic states of BL+ is stronger.

The internal conversion rate for the View the MathML source, View the MathML source and View the MathML source electronic states are ∼ 50 fs, ∼ 20 fs and 7 fs, respectively.

The theoretical results are found to be in very good accord with the experimental data.

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