Density functional theory for the photoionization dynamics of uracil (Articolo in rivista)

Type
Label
  • Density functional theory for the photoionization dynamics of uracil (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Toffoli, D; Decleva, P; Gianturco, FA; Lucchese, RR (2007)
    Density functional theory for the photoionization dynamics of uracil
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Toffoli, D; Decleva, P; Gianturco, FA; Lucchese, RR (literal)
Pagina inizio
  • 234317 -1 (literal)
Pagina fine
  • 234317 - 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 127 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 23 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Aarhus Univ, Lundbeck Fdn Ctr Theoret Cherm, Dept Chem, DK-8000 Aarhus, Denmark; CNR, INFM Democritos, Natl Simulat Ctr, I-34014 Trieste, Italy; Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy; Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy; Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA (literal)
Titolo
  • Density functional theory for the photoionization dynamics of uracil (literal)
Abstract
  • Photoionization dynamics of the RNA base uracil is studied in the framework of density functional theory. The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the calculation of the electronic continuum spectrum which uses a set of B-spline radial basis functions and a Kohn-Sham density functional Hamiltonian. Both valence and core ionizations are considered. Scattering resonances in selected single-particle ionization channels are classified by the symmetry of the resonant state and the peak energy position in the photoelectron kinetic energy scale; the present results highlight once more the site specificity of core ionization processes. We further suggest that the resonant structures previously characterized in low-energy electron collision experiments are partly shifted below threshold by the photoionization processes. A critical evaluation of the theoretical results provides a guide for future experimental work on similar biosystems. (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Autore CNR di
Prodotto
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Insieme di parole chiave di
data.CNR.it