Analysis on excitation of molecules with Ih symmetry: Frozen orbital analysis and general rules

Takeshi Baba, Yutaka Imamura, Munehiko Okamoto, Hiromi Nakai

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    A frozen-orbital analysis (FZOA) that has been proposed in order to analyze excitation between degenerate orbitals is applied to molecules with I h, symmetry such as (B12H12)2- and C60. In the FZOA approach, the ordering and the energy splittings of the excited states involving degenerate orbitals can be understood through a simple and intuitive picture. FZOA results for molecules with Ih symmetry also reveal that two general rules hold: (i) The highest transition among transitions between degenerate orbitals is dipole-allowed; (ii) The excitation energy of the highest transition is larger than those of the other transitions.

    Original languageEnglish
    Pages (from-to)322-323
    Number of pages2
    JournalChemistry Letters
    Volume37
    Issue number3
    DOIs
    Publication statusPublished - 2008 Mar 5

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    Molecules
    Excitation energy
    Electron transitions
    Excited states

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

    Analysis on excitation of molecules with Ih symmetry : Frozen orbital analysis and general rules. / Baba, Takeshi; Imamura, Yutaka; Okamoto, Munehiko; Nakai, Hiromi.

    In: Chemistry Letters, Vol. 37, No. 3, 05.03.2008, p. 322-323.

    Research output: Contribution to journalArticle

    Baba, Takeshi ; Imamura, Yutaka ; Okamoto, Munehiko ; Nakai, Hiromi. / Analysis on excitation of molecules with Ih symmetry : Frozen orbital analysis and general rules. In: Chemistry Letters. 2008 ; Vol. 37, No. 3. pp. 322-323.
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