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

被引：0
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作者：
Barbatti, Mario [1 ]
Lischka, Hans [1 ]
机构：
[1] Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, 1090-Vienna, Austria
来源：
Journal of the American Chemical Society | 2008年 / 130卷 / 21期
关键词：
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. © 2008 American Chemical Society;
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页码：6831 / 6839
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