The h(u) hole spectral intensity for C-60-->C-60(+) 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 C-60, is shown to measure directly and rather generally the strength of the final-state Jahn-Teller coupling.
Jahn-Teller spectral fingerprint in molecular photoemission : C-60 / N. Manini, P. Gattari, E. Tosatti. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 91:19(2003), pp. 196402.1-196402.4.
Jahn-Teller spectral fingerprint in molecular photoemission : C-60
N. ManiniPrimo
;
2003
Abstract
The h(u) hole spectral intensity for C-60-->C-60(+) 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 C-60, is shown to measure directly and rather generally the strength of the final-state Jahn-Teller coupling.Pubblicazioni consigliate
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