Dielectric theory of weak charge-transfer crystals. III. Dipole moments

R. W. Munn, R. J. Phillips

    Research output: Contribution to journalArticlepeer-review

    Abstract

    From the Fourier transform method for calculating the polarization energy P, expressions are derived for dipole moments induced in a crystal by a set of charges. Numerical results are presented for the crystal anthracene-PMDA (pyromellitic dianhydride) and used to examine contributions to P for a hole on anthracene and an electron on the neighbouring PMDA. Optical spectroscopy in electric fields is shown to determine the effective charge-transfer dipole moment in the crystal. This is deduced from the calculated fully ionic value and the observed transition dipole moment using Mulliken theory and an extension to three molecules. By including polarity-flipping processes, the extended theory yields a moment within 20% of the measured value.

    Original languageEnglish
    Pages (from-to)223-230
    Number of pages8
    JournalChemical Physics
    Volume138
    Issue number2-3
    DOIs
    Publication statusPublished - 15 Nov 1989

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