Photoinduced Nonadiabatic Dynamics of 9H-Guanine (Articolo in rivista)

Type
Label
  • Photoinduced Nonadiabatic Dynamics of 9H-Guanine (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1002/cphc.200900030 (literal)
Alternative label
  • Z. Lan, E. Fabiano, W. Thiel (2009)
    Photoinduced Nonadiabatic Dynamics of 9H-Guanine
    in ChemPhysChem (Internet)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Z. Lan, E. Fabiano, W. Thiel (literal)
Pagina inizio
  • 1225 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://onlinelibrary.wiley.com/doi/10.1002/cphc.200900030/abstract (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 10 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany) National Nanotechnology Laboratory of CNR-INFM, Distretto Tecnologico ISUFI, Università del Salento, Via per Arnesano, 73100 Lecce (Italy) (literal)
Titolo
  • Photoinduced Nonadiabatic Dynamics of 9H-Guanine (literal)
Abstract
  • Surface-hopping simulations are used to study the nonradiative relaxation of 9H-guanine. Two distinct S1->S0 (??*->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 ??* (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 amino group and leads to slower decay with a lifetime of 400 fs. These decay mechanisms and the computed decay times are consistent with the available experimental evidence and previous theoretical studies. (literal)
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