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Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

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posted on 28.05.2008, 00:00 by Mario Barbatti, Hans Lischka
Mixed quantum−classical dynamics simulations at the multireference configuration interaction (MR-CIS) level were performed for 9H-adenine in order to understand its ultrafast nonradiative decay process. Dynamics simulations were also performed for the model system 6-aminopyrimidine. MR-CIS and complete active space perturbation theory (CASPT2) have been employed to characterize a large variety of qualitatively different conical intersections, the branches of the crossing seam connecting them, and the reaction paths from the Franck−Condon region for 9H-adenine. The results show a two-step process consisting of ultrashort deactivation from S3 to S1 and a longer exponential decay step corresponding to the conversion from S1 to S0.