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Electron correlation in C_(4N+2) carbon rings: aromatic vs. dimerized
structures
release_awfvgs76tbczdkvok54os2muma
by
Tommaso Torelli, Lubos Mitas
Released
as a article
.
2000
Abstract
The electronic structure of C_(4N+2) carbon rings exhibits competing
many-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls
instability at large sizes. This leads to possible ground state structures with
aromatic, bond angle or bond length alternated geometry. Highly accurate
quantum Monte Carlo results indicate the existence of a crossover between C_10
and C_14 from bond angle to bond length alternation. The aromatic isomer is
always a transition state. The driving mechanism is the second-order
Jahn-Teller effect which keeps the gap open at all sizes.
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