Theoretical study of valence and Rydberg excited states of benzene revisited

Tomohiro Hashimoto, Haruyuki Nakano, Kimihiko Hirao

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Abstract

The multireference Møller-Plesset perturbation (MRMP) theory with complete active space self-consistent field (CASSCF) reference functions is applied to the study of the singlet and triplet valence π-π* excited states and Rydberg excited states of benzene in the ultraviolet region. The overall accuracy of MRMP is surprisingly high. The average deviations of the excitation energies from the available experimental values are 0.1 eV for the valence excited states and 0.15 eV for the Rydberg states. A comparison is made with recent results of single reference-based methods. It is concluded that MRMP is able to describe satisfactorily excited states with a double excitation character, while single reference-based methods are not.

Original languageEnglish
Pages (from-to)25-33
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume451
Issue number1-2
DOIs
Publication statusPublished - Sep 28 1998
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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