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Type: 
Journal
Description: 
Surface‐hopping simulations are used to study the nonradiative relaxation of 9H‐guanine. Two distinct S1→S0 (ππ*→gs) decay channels, both of which pass through a conical intersection (CI), are found to be responsible for the experimentally observed double‐decay behavior (see schematic diagram). The photoinduced nonadiabatic decay dynamics of 9H‐guanine is investigated by surface‐hopping calculations at the semiempirical OM2/MRCI level of theory. Following excitation, fast internal conversion from the ππ* (La) excited state to the ground state is observed within 800 fs. Relaxation proceeds through two distinct S1→S0 pathways. The first channel goes through a conical intersection with pronounced out‐of‐plane displacement of the C2 atom and yields ultrafast decay with a time constant of 190 fs. The second channel evolves through a conical intersection with strong out‐of‐plane distortion of the …
Publisher: 
WILEY‐VCH Verlag
Publication date: 
2 Jun 2009
Authors: 

Zhenggang Lan, Eduardo Fabiano, Walter Thiel

Biblio References: 
Volume: 10 Issue: 8 Pages: 1225-1229
Origin: 
ChemPhysChem