Nonadiabatic deactivation of 9H-adenine: A comprehensive picture based on mixed quantum-classical dynamics

Mario Barbatti, Hans Lischka

Research output: Contribution to journalArticlepeer-review

171 Scopus citations

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 languageEnglish
Pages (from-to)6831-6839
Number of pages9
JournalJournal of the American Chemical Society
Volume130
Issue number21
DOIs
StatePublished - May 28 2008

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