%0 DATA
%A Mario, Barbatti
%A Hans, Lischka
%D 2008
%T Nonadiabatic Deactivation of 9*H*-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics
%U https://acs.figshare.com/articles/Nonadiabatic_Deactivation_of_9_i_H_i_Adenine_A_Comprehensive_Picture_Based_on_Mixed_Quantum_Classical_Dynamics/2936791
%R 10.1021/ja800589p.s001
%2 https://ndownloader.figshare.com/files/4635439
%K Franck
%K CASPT
%K ultrafast nonradiative decay process
%K dynamic
%K ultrashort
%K variety
%K seam
%K quantum
%K conical
%K space perturbation theory
%K intersection
%K Comprehensive
%K aminopyrimidine
%K 0.
%K deactivation
%K DynamicsMixed
%K S 1
%K Mixed
%K multireference configuration interaction
%K conversion
%K Nonadiabatic
%K region
%K Deactivation
%K simulation
%K Quantum
%K model
%X Mixed quantum−classical dynamics simulations at the multireference configuration interaction (MR-CIS) level were performed for 9*H*-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 9*H*-adenine. The results show a two-step process consisting of ultrashort deactivation from S_{3} to S_{1} and a longer exponential decay step corresponding to the conversion from S_{1} to S_{0}.