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Type: 
Journal
Description: 
The photoinduced nonadiabatic decay dynamics of 9H‐adenine (hereafter, adenine) in aqueous solution were investigated by surface‐hopping simulations within a quantum mechanical/molecular mechanical (QM/MM) framework. The QM subsystem (adenine) was treated at the semiempirical OM2/MRCI level, whereas the MM solvent (water) was described by the TIP3P force field model. Classical molecular dynamics (MD) simulations were used to generate snapshots with different solvent configurations and geometries. For a representative number of these snapshots, the energy minima of the lowest electronic states and the most important conical intersections were located by QM/MM geometry optimization. Surface‐hopping QM/MM MD simulations were performed for all selected snapshots to study the nonadiabatic dynamics after photoexcitation, including the two lowest excited singlet states, which are both …
Publisher: 
WILEY‐VCH Verlag
Publication date: 
11 Jul 2011
Authors: 

Zhenggang Lan, You Lu, Eduardo Fabiano, Walter Thiel

Biblio References: 
Volume: 12 Issue: 10 Pages: 1989-1998
Origin: 
ChemPhysChem