The interplay between ??*/n?* excited states in gas-phase thymine: a quantum dynamical study (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• The interplay between ??*/n?* excited states in gas-phase thymine: a quantum dynamical study (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1002/cphc.201001080 (literal)

Alternative label

• Picconi D, Barone V, Lami A, Santoro F, Improta R. (2011)
  The interplay between ??*/n?* excited states in gas-phase thymine: a quantum dynamical study
  in ChemPhysChem (Internet)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Picconi D, Barone V, Lami A, Santoro F, Improta R. (literal)

Pagina inizio

• 1957 (literal)

Pagina fine

• 1968 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 12 (literal)

Rivista

• ChemPhysChem (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 12 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 10 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy. Istituto di Biostrutture e Biommagini, NCR, Napoli, Italy (literal)

Titolo

• The interplay between ??*/n?* excited states in gas-phase thymine: a quantum dynamical study (literal)

Abstract

• A quantum mechanical study of the interplay between the bright ??*(S(?)) and the dark n?*(S(n)) excited states of thymine in the gas phase is reported. TD-PBE0 calculations indicate that within a relevant region of the S(?) surface, connecting the Franck-Condon point with the planar and non-planar S(?) plateau, S(?) and S(n) are almost isoenergetic and that a S(?)->S(n) population transfer is therefore likely. This latter process has been studied by two complementary quantum dynamical approaches, a three-dimensional anharmonic (quartic) model, and a full-dimensional harmonic linear vibronic coupling model. Although providing slightly different quantitative indications, both approaches predict a very fast and effective S(?)->S(n) population transfer: already at 50 fs the S(n) state is significantly populated (20-40%) and this population persists or even increases on a longer time scale. (literal)

Prodotto di

• Le proprietà magnetiche di radicali di interesse biologico ed ambientale: un approccio multiscala (PM.P07.005.003) (Modulo)
• Institute of biostructure and bioimaging (IBB) (Istituto)

Autore CNR

• ROBERTO IMPROTA (Unità di personale interno)

Incoming links:

Autore CNR di

• ROBERTO IMPROTA (Unità di personale interno)

Prodotto

• Institute of biostructure and bioimaging (IBB) (Istituto)
• Le proprietà magnetiche di radicali di interesse biologico ed ambientale: un approccio multiscala (PM.P07.005.003) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ChemPhysChem (Rivista)