Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study (Articolo in rivista)

Type
Label
  • Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp8033402 (literal)
Alternative label
  • E. Fabiano ; W. Thiel (2008)
    Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • E. Fabiano ; W. Thiel (literal)
Pagina inizio
  • 6859 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/jp8033402 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 112 (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, D-45470 Mülheim an der Ruhr, Germany (literal)
Titolo
  • Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study (literal)
Abstract
  • The nonradiative relaxation of 9H-adenine was studied at the semiempirical OM2/MR-CI level using the surface-hopping approach. Geometry optimizations of energy minima and conical intersections as well as single-point calculations of excitation energies at critical points were performed to characterize the relevant potential energy surfaces of 9H-adenine and to assess the accuracy of the OM2 results. Surface-hopping calculations were performed to describe the nonradiative dynamics of 9H-adenine after vertical excitation into the optically active state. They showed that the deexcitation process is mainly governed by a two-step relaxation consisting of an ultrashort component and a longer component. These findings compare well with experimental results from time-resolved photoelectron spectroscopy. (literal)
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