Abstract
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.
Original language | English |
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Pages (from-to) | 6831-6839 |
Number of pages | 9 |
Journal | Journal of the American Chemical Society |
Volume | 130 |
Issue number | 21 |
DOIs | |
State | Published - May 28 2008 |