Polarization energy of a localized charge in a molecular crystal

P. J. Bounds, R. W. Munn

    Research output: Contribution to journalArticlepeer-review

    Abstract

    A method is developed which gives an explicit self-consistent algebraic expression for the polarization energy of a point charge localized in a perfect molecular crystal in terms of Fourier transformed lattice multipole sums. An exact macroscopic expression is derived for the long-range contribution. Calculations of the polarization energy in anthracene and naphthalene are presented for several molecular polarizabilities. The results confirm those obtained by the self-consistent polarization field method and agree with experiment, though the point-molecule approximation is not strictly adequate. The method may be extended to calculate the forces on molecules and the electron-phonon coupling due to polarization fluctuations.

    Original languageEnglish
    Pages (from-to)103-112
    Number of pages10
    JournalChemical Physics
    Volume44
    Issue number1
    DOIs
    Publication statusPublished - 15 Nov 1979

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