@article{32f2ff55f6c6437b9c706bd56879139e,
title = "The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study",
abstract = "Ab initio surface hopping dynamics calculations were performed for the biologically relevant tautomer of guanine in gas phase excited into the first π π* state. The results show that the complete population of UV-excited molecules returns to the ground state following an exponential decay within ∼220 fs. This value is in good agreement with the experimentally obtained decay times of 148 and 360 fs. No fraction of the population remains trapped in the excited states. The internal conversion occurs in the state at two related types of conical intersections strongly puckered at the C2 atom. Only a small population of about 5 following an alternative pathway via a n state was found in the dynamics.",
author = "Mario Barbatti and Szymczak, {Jaroslaw J.} and Aquino, {Adlia J.A.} and Dana Nachtigallov and Hans Lischka",
note = "Funding Information: The authors acknowledge M. Mons for useful discussions. This work has been supported by the Austrian Science Fund within the framework of the Special Research Programs F16 (Advanced Light Sources) and F41 (ViCoM), and Project P18411-N19. This work was part of the research project Z40550506 of the Institute of Organic Chemistry and Biochemistry of the Academy of Sciences of the Czech Republic. Support by the grant from the Ministry of Education of the Czech Republic (Center for Biomolecules and Complex Molecular Systems, LC512). Computer time at the Vienna Scientific Cluster (project nos. 70019 and 70151) is gratefully acknowledged.",
year = "2011",
month = jan,
day = "7",
doi = "10.1063/1.3521498",
language = "English",
volume = "134",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "1",
}