Origin of the conical intersection between the singlet ionic excited surfaces of twisted ethylene |
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Authors: | Padeleimon Karafiloglou Jean-Paul Malrieu |
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Affiliation: | (1) Laboratoire de Physique Quantique (ERA 821 au CNRS), Université Paul Sabatier, 118, Route de Narbonne, F-31062 Toulouse Cedex, France |
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Abstract: | The potential surfaces of the two valence ionic singlet excited states of twisted ethylene are known to exhibit a conical intersection for a twist angle of the double bond near ![theta](/content/q220vm55h7346q27/xxlarge952.gif) 82°, and no pyramidalization of the CH2 groups. The factors responsible for the stabilization of the symmetric excited state near ![theta](/content/q220vm55h7346q27/xxlarge952.gif) 90° are shown to be ( )2 and ( *)2 double excitations. The analysis is performed in the Quasi Degenerate Perturbation Theory formalism. The analogy with the 1Ag 3Bu ordering problem of the diradical ground and lower triplet states through a double spin polarization of the system is established. |
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Keywords: | Ethylene excited states conical intersection quasi degenerate perturbation theory |
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