On the controversial nature of the 11Bu and 21Bu states of trans-stilbene: the n-electron valence state perturbation theory approach (Articolo in rivista)

Type
Label
  • On the controversial nature of the 11Bu and 21Bu states of trans-stilbene: the n-electron valence state perturbation theory approach (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.3131263 (literal)
Alternative label
  • Angeli C., Improta R., Santoro F. (2009)
    On the controversial nature of the 11Bu and 21Bu states of trans-stilbene: the n-electron valence state perturbation theory approach
    in Journal of chemical physics online
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Angeli C., Improta R., Santoro F. (literal)
Pagina inizio
  • 174307 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 130 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Università di Ferrara IBB-CNR IPCF-CNR (literal)
Titolo
  • On the controversial nature of the 11Bu and 21Bu states of trans-stilbene: the n-electron valence state perturbation theory approach (literal)
Abstract
  • The nature of two lowest-energy states of B-u symmetry of trans-stilbene and the accurate calculation of their vertical excitation energy have been the subject of a controversy because time dependent density functional theory (TD-DFT) calculations, in agreement with experimental observations, have questioned the results obtained with multireference perturbation theory (MRPT) in the CASPT2 implementation. This paper aims to solve this controversy. By using a different version of MRPT, the n-electron valence state perturbation theory method, the description provided by TD-DFT is confirmed: the lowest B-u singlet state has a HOMO -> LUMO nature and a large oscillator strength (HOMO refers to highest occupied molecular orbital and LUMO refers to lowest unoccupied molecular orbital), while the second B-u singlet state has a mixed HOMO-1 -> LUMO and HOMO -> LUMO+1 nature, has an oscillator strength almost vanishing, and is located at 0.6-0.7 eV higher than the first excited state. The computed vertical excitation energy to the first state (3.8-4.0 eV) is in good agreement with the experimental value. (literal)
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