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| - Photostability via a Sloped Conical Intersection: A CASSCF and RASSCF Study ofPyracylene
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| - An extensive ab initio study of the ground- and excited-state potential energy surfaces of pyracylene is presentedin this work. CASSCF calculations show that there is an accessible sloped S0/S1 conical intersection, whichleads to ultrafast internal conversion and explains the observed photostability. RASSCF calculations (usinga well-defined subset of the CASSCF configurations) are shown to be able to reproduce CASSCF resultssatisfactorily and will therefore be useful for larger systems where CASSCF is currently too expensive. MRCIand MRPT2 energy corrections are computed to assess the ionic character of the excited states. Finally,MMVB calculations are also benchmarked against CASSCF, to assess the reliability of this parametrizedmethod for excited states of large conjugated polycyclic aromatic hydrocarbons.
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