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The radiationless deactivation mechanisms of photo-excited thiophene have been studied using the multi-reference second-order perturbation theory and linear response coupled cluster methods. The electronic spectrum has been established and various minimum energy structures and conical intersections involving the ground and lowest singlet excited states have been characterized. Simplified reaction...
Possible mechanisms for the radiationless deactivation of photo-excited furan have been investigated using high-level electronic structure methods. Two different conical intersections between the S 0 and S 1 electronic states have been characterized, both involving various degrees of CO bond cleavage. One of these corresponds to a planar ring-opened structure and the other to an asymmetric...
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