Multireference Møller-Plesset perturbation treatment for valence and Rydberg excited states of benzene

K. Hirao, H. Nakano, T. Hashimoto

研究成果: ジャーナルへの寄稿記事

29 引用 (Scopus)

抄録

State-specific multireference Møller-Plesset perturbation theory has been applied to the study of valence and Rydberg excitation energies of benzene. The results compare well with experiment. The calculated valence π-π* excitation energies (experimental values in parentheses) are 1B2u, 4.77 (4.90), 1B1u, 6.98 (6.20), 1E1u, 6.98 (6.94) and 1E2g, 7.88 (7.80) eV. Results of similar accuracy are obtained for the valence triplet excited states. The Rydberg excitation energies are also predicted with an accuracy of 0.18 eV or better.

元の言語英語
ページ(範囲)430-435
ページ数6
ジャーナルChemical Physics Letters
235
発行部数5-6
DOI
出版物ステータス出版済み - 3 31 1995
外部発表Yes

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Excitation energy
Benzene
Excited states
benzene
valence
perturbation
excitation
energy
perturbation theory
Experiments

All Science Journal Classification (ASJC) codes

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

これを引用

Multireference Møller-Plesset perturbation treatment for valence and Rydberg excited states of benzene. / Hirao, K.; Nakano, H.; Hashimoto, T.

:: Chemical Physics Letters, 巻 235, 番号 5-6, 31.03.1995, p. 430-435.

研究成果: ジャーナルへの寄稿記事

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AB - State-specific multireference Møller-Plesset perturbation theory has been applied to the study of valence and Rydberg excitation energies of benzene. The results compare well with experiment. The calculated valence π-π* excitation energies (experimental values in parentheses) are 1B2u, 4.77 (4.90), 1B1u, 6.98 (6.20), 1E1u, 6.98 (6.94) and 1E2g, 7.88 (7.80) eV. Results of similar accuracy are obtained for the valence triplet excited states. The Rydberg excitation energies are also predicted with an accuracy of 0.18 eV or better.

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