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Jahn-Teller Spectral Fingerprint in Molecular Photoemission: C60

Nicola Manini·Paolo Gattari·Erio Tosatti
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Abstract

The h_u hole spectral intensity for C60 -> C60+ molecular photoemission is calculated at finite temperature by a parameter-free Lanczos diagonalization of the electron-vibration Hamiltonian, including the full 8 H_g, 6 G_g, and 2 A_g mode couplings. The computed spectrum at 800 K is in striking agreement with gas-phase data. The energy separation of the first main shoulder from the main photoemission peak, 230 meV in C60, is shown to measure directly and rather generally the strength of the final-state Jahn-Teller coupling.

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Nicola Manini, Paolo Gattari, Erio Tosatti. 2003-07-29. Jahn-Teller Spectral Fingerprint in Molecular Photoemission: C60. https://doi.org/10.1103/physrevlett.91.196402

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