Nonadiabatic Deactivation of 9<i>H</i>-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics
Mario Barbatti
Hans Lischka
10.1021/ja800589p.s001
https://acs.figshare.com/articles/Nonadiabatic_Deactivation_of_9_i_H_i_Adenine_A_Comprehensive_Picture_Based_on_Mixed_Quantum_Classical_Dynamics/2936791
Mixed quantum−classical dynamics simulations at the multireference configuration interaction (MR-CIS) level were performed for 9<i>H</i>-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<i>H</i>-adenine. The results show a two-step process consisting of ultrashort deactivation from S<sub>3</sub> to S<sub>1</sub> and a longer exponential decay step corresponding to the conversion from S<sub>1</sub> to S<sub>0</sub>.
2008-05-28 00:00:00
Franck
CASPT
ultrafast nonradiative decay process
dynamic
ultrashort
variety
seam
quantum
conical
space perturbation theory
intersection
Comprehensive
aminopyrimidine
0.
deactivation
DynamicsMixed
S 1
Mixed
multireference configuration interaction
conversion
Nonadiabatic
region
Deactivation
simulation
Quantum
model