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

K. Hirao, Haruyuki Nakano, T. Hashimoto

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Abstract

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.

Original languageEnglish
Pages (from-to)430-435
Number of pages6
JournalChemical Physics Letters
Volume235
Issue number5-6
DOIs
Publication statusPublished - Mar 31 1995

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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

Cite this

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

In: Chemical Physics Letters, Vol. 235, No. 5-6, 31.03.1995, p. 430-435.

Research output: Contribution to journalArticle

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