Theoretical study of the π → π * excited states of linear polyene radical cations and dications

Yukio Kawashima, Kenichi Nakayama, Haruyuki Nakano, Kimihiko Hirao

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37 Citations (Scopus)

Abstract

Multireference Møller-Plesset theory is applied to the study of the valence π → π * excited states of radical cations and dications of butadiene, hexatriene, octatetraene and decapentaene. The present theory satisfactorily describes the low-lying excited states of cations within an error of 0.1 eV. Theory confirms the general tendency observed in carotenoids that the first transition of the dications of polyenes is at a higher energy than the intense transition of the radical cations and at a lower energy than the first allowed transition of the neutral species.

Original languageEnglish
Pages (from-to)82-90
Number of pages9
JournalChemical Physics Letters
Volume267
Issue number1-2
DOIs
Publication statusPublished - Mar 14 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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