Polarization energy of a localized charge in a molecular crystal. VI. Effect of excitons

I. Eisenstein, R. W. Munn

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The polarization energy of a localized charge carrier in a molecular crystal changes by ΔP near an exciton, viewed as a localized excited molecule of changed polarizability. Experimental polarizability changes in the first excited singlet state are used to calculate ΔP for various carrier and exciton positions in benzene, naphthalene, anthracene and tetracene. As the excited-state polarizability is larger, ΔP is normally negative, with minima ranging from -12 meV in benzene to -83 meV in tetracene. The change in charge-quadrupole energy ΔWQ is estimated for naphthalene using a theoretical quadrupole moment for the first triplet state. At most sites |ΔWQ| > |ΔP|, but the sign of ΔWQ varies. The net exciton interaction with electrons in naphthalene varies from -49 to +45 meV and with holes from -106 to +29 meV. This behaviour is broadly complementary to that previously calculated for vacancies.

    Original languageEnglish
    Pages (from-to)189-195
    Number of pages7
    JournalChemical Physics
    Volume79
    Issue number2
    DOIs
    Publication statusPublished - 1 Sept 1983

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