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

Yukio Kawashima, Kenichi Nakayama, Haruyuki Nakano, Kimihiko Hirao

研究成果: ジャーナルへの寄稿学術誌査読

38 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)82-90
ページ数9
ジャーナルChemical Physics Letters
267
1-2
DOI
出版ステータス出版済み - 3月 14 1997
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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