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.
In text/plain format

Archived Files and Locations

application/pdf  141.4 kB
file_kjrjbayf5va5xjug52erx7nrw4
arxiv.org (repository)
web.archive.org (webarchive)
application/pdf  151.3 kB
file_mplvotqks5fe3gx6pvzwgd7e34
archive.org (archive)
Read Archived PDF
Preserved and Accessible
Type  article
Stage   accepted
Date   2000-03-27
Version   v2
Language   en ?
Work Entity
access all versions, variants, and formats of this works (eg, pre-prints)
Catalog Record
Revision: 5f9a0887-0241-4feb-9a08-7c6a97eb7176
API URL: JSON