Journal
MOLECULAR PHYSICS
Volume 104, Issue 13-14, Pages 2007-2010Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970600665427
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Ring puckering of cyclooctatetraene and cyclohexane (an aromatic and a saturated hydrocarbon) is caused by pseudo-Jahn-Teller coupling between the ground state and excited states of (pi, sigma*) and (sigma, sigma*) type, respectively, as shown by symmetry-restricted CASSCF calculations. The effect can be also understood as due to interaction between the bonding and antibonding orbitals involved in the excitation.
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