Theory of retinal and its related compounds by the extended INDO-CI method taking account of the change in bond lengths in consistence with electronic states

Tohru Sugimoto, Etsuro Ito, Hideo Suzuki

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    5 Citations (Scopus)

    Abstract

    We consider retinal and its related compounds in planar configuration provided they have no ionic structure, and we extend the ordinary INDO-CI method to calculate their bond lengths in consistence with their electronic states. One of the important features of our extended INDO-CI method is that each bond length is calculated as a function of bond order which is similar to the Coulson type of relation derived by the π-electron approximation. The extended INDO-CI calculations of the bond lengths, electronic structure and optical absorptions of the molecules indicate that the previous results, which were obtained by Suzuki et al. using the π-electron approximation, are reasonable.

    Original languageEnglish
    Pages (from-to)1497-1507
    Number of pages11
    JournalJournal of the Physical Society of Japan
    Volume57
    Issue number4
    Publication statusPublished - 1988 Apr

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    approximation
    electronics
    optical absorption
    electrons
    electronic structure
    configurations
    molecules

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    Cite this

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    T1 - Theory of retinal and its related compounds by the extended INDO-CI method taking account of the change in bond lengths in consistence with electronic states

    AU - Sugimoto, Tohru

    AU - Ito, Etsuro

    AU - Suzuki, Hideo

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    N2 - We consider retinal and its related compounds in planar configuration provided they have no ionic structure, and we extend the ordinary INDO-CI method to calculate their bond lengths in consistence with their electronic states. One of the important features of our extended INDO-CI method is that each bond length is calculated as a function of bond order which is similar to the Coulson type of relation derived by the π-electron approximation. The extended INDO-CI calculations of the bond lengths, electronic structure and optical absorptions of the molecules indicate that the previous results, which were obtained by Suzuki et al. using the π-electron approximation, are reasonable.

    AB - We consider retinal and its related compounds in planar configuration provided they have no ionic structure, and we extend the ordinary INDO-CI method to calculate their bond lengths in consistence with their electronic states. One of the important features of our extended INDO-CI method is that each bond length is calculated as a function of bond order which is similar to the Coulson type of relation derived by the π-electron approximation. The extended INDO-CI calculations of the bond lengths, electronic structure and optical absorptions of the molecules indicate that the previous results, which were obtained by Suzuki et al. using the π-electron approximation, are reasonable.

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