Ab initio UHF and UHF NO CI approaches for quasi-degenerate systems: methylene peroxide (CH2OO)

K. Yamaguchi, S. Yabushita, T. Fueno, S. Kato, K. Morokuma, S. Iwata

研究成果: Article査読

61 被引用数 (Scopus)

抄録

The ab initio UHF and multi-reference (MR) UHF natural-orbital (NO) CI methods have been applied to elucidate geometrical structures and electronic energy levels of methylene peroxide which is regarded as a typical example of a quasidegenerate system. The results by MR UHF NO CI are in good agreement with those of the GVB CI method. It is shown that the present CI is closely related to the extended Hartree-Fock CI approach, which is equivalent to the GVB CI or MC SCF CI for diradical species.

本文言語English
ページ(範囲)563-568
ページ数6
ジャーナルChemical Physics Letters
71
3
DOI
出版ステータスPublished - 1980 5 1
外部発表はい

ASJC Scopus subject areas

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

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