A further parallel between the planar [18]annulene and benzene has been demonstrated: the existence of a topologically equivalent S-0/S-1 conical intersection. The lowest energy point on the crossing has been optimized with the MMBV and CASSCF + GVB/4-31G methods. These calculations suggest that fluorescence might be observed from the S-1 state of[ls]annulene, and that this would disappear at higher vibrational excess energies as a route to efficient non-radiative decay via the conical intersection became accessible (the 'channel 3' mechanism for benzene).
Bearpark, M.J., Fernando, B., Simon, C., Olivucci, M., Robb, M.A., Thom, V. (1996). [18]Annulene: a benzene-like S0/S1 conical intersection located with CASSCF + GVB. MOLECULAR PHYSICS, 89(1), 37-46 [10.1080/002689796173994].
[18]Annulene: a benzene-like S0/S1 conical intersection located with CASSCF + GVB
Olivucci, Massimo;
1996-01-01
Abstract
A further parallel between the planar [18]annulene and benzene has been demonstrated: the existence of a topologically equivalent S-0/S-1 conical intersection. The lowest energy point on the crossing has been optimized with the MMBV and CASSCF + GVB/4-31G methods. These calculations suggest that fluorescence might be observed from the S-1 state of[ls]annulene, and that this would disappear at higher vibrational excess energies as a route to efficient non-radiative decay via the conical intersection became accessible (the 'channel 3' mechanism for benzene).
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https://hdl.handle.net/11365/34252
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