A theoretical study of cyclohexadiene/hexatriene photochemical interconversion: Multireference configuration interaction potential energy surfaces and transition probabilities for the radiationless decays

Hiroyuki Tamura, Shinkoh Nanbu, Hiroki Nakamura, Toshimasa Ishida

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    47 Citations (Scopus)

    Abstract

    The overall energetics and the feature of reactive potential energy surfaces for the photochemical interconversion between cyclohexadiene (CHD) and all-cis-hexatriene (cZc-HT) have been investigated using the multireference configuration interaction (MRCI) calculations. The adiabatic and the diabatic potential energy surfaces of the ground and the excited states have been calculated along the Jacobi coordinates. The conical intersections among the states are estimated and the corresponding non-adiabatic transition probabilities are calculated using the semiclassical Zhu-Nakamura formula. The 1 1B-2 1A decay occurs by C 2-symmetry-breaking motion around the conical intersection. The non-adiabatic transition to 1 1A occurs by the motion toward the 5-membered ring.

    Original languageEnglish
    Pages (from-to)487-491
    Number of pages5
    JournalChemical Physics Letters
    Volume401
    Issue number4-6
    DOIs
    Publication statusPublished - 2005 Jan 11

    ASJC Scopus subject areas

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

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