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The photoinduced dynamics of pyrrole at the A12(πσ∗)– S0 and B11(πσ∗)– S0 conical intersections has been investigated by multi-mode time-dependent quantum wave-packet calculations. Diabatic potential-energy surfaces have been constructed for both conical intersection using accurate multi-reference ab initio electronic-structure calculations. In addition to the NH stretching coordinate, the three (four)...
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