Theoretical and Experimental Study of Valence-Shell Ionization Spectra of Guanine (Articolo in rivista)

Type
Label
  • Theoretical and Experimental Study of Valence-Shell Ionization Spectra of Guanine (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp905299z (literal)
Alternative label
  • I. L. Zaytseva a; A. B. Trofimov a; J. Schirmer b; O. Plekan c; V. Feyer c; R. Richter c; M. Coreno d; K. C. Prince c (2009)
    Theoretical and Experimental Study of Valence-Shell Ionization Spectra of Guanine
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • I. L. Zaytseva a; A. B. Trofimov a; J. Schirmer b; O. Plekan c; V. Feyer c; R. Richter c; M. Coreno d; K. C. Prince c (literal)
Pagina inizio
  • 15142 (literal)
Pagina fine
  • 15149 (literal)
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  • 113 (literal)
Rivista
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  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 52 (literal)
Note
  • Google Scholar (literal)
  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • a Laboratory of Quantum Chemistry, Irkutsk State UniVersity, 664003 Irkutsk, Russia, FaVorsky Institute of Chemistry, SB RAS, 664033 Irkutsk, Russia b Theoretische Chemie, Physikalisch-Chemisches Institut, UniVersita¨t Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany c Sincrotrone Trieste, in Area Science Park, I-34149 BasoVizza (Trieste), Italy d CNR-IMIP, c/o GasPhase@Elettra (Trieste), Montelibretti (Rome), I-00016 Italy, and Laboratorio Nazionale TASC, INFM-CNR, 34149 Trieste, Italy (literal)
Titolo
  • Theoretical and Experimental Study of Valence-Shell Ionization Spectra of Guanine (literal)
Abstract
  • The full valence-shell ionization spectra of the four most stable guanine tautomers were studied theoretically. The third-order algebraic-diagrammatic construction (ADC(3)) method for the one-particle Green's function was used to calculate the energies and relative intensities of the vertical ionization transitions. For low-lying transitions, the influence of planar and nonplanar guanine configurations on the ionization energies, as well as the convergence of the results with respect to basis set was studied at the level of the outer-valence Green's function (OVGF) approximation scheme. The results of the calculations were used to interpret recent synchrotron radiation valence-shell photoionization spectra of guanine in the gas phase under thermal equilibrium conditions. The photoelectron spectrum was modeled by summing individual tautomer spectra weighted by Boltzmann population ratios (BPR) of tautomers from our previous high-level ab initio thermochemical calculations. The theoretical spectra are in good agreement with the experimental results, providing assignments of most observed structures and offering insight into tautomerism of guanine in the gas phase. The first six molecular orbitals give rise to single-hole states with a binding energy of about 7-12 eV. At higher binding energy the spectral features are mainly due to satellite states. (literal)
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